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Eingeladener Vortrag
- nein (37)
3D concrete printing is an innovative new construction technology offering the potential to enable an efficient production of individual structures with less consumption of resources. The technology will mainly shape the future construction philosophy, automate the build process and help reaching the climate goals in civil engineering. From the design of a structure to the printed component, many individual steps based on different software are required which must be repeated for each new or changed structure. First, the geometry of the structure is created in a CAD program. Second, the print path is defined in a slicer software creating the machine code for the printer (G-Code). Finally, the structure can be printed. Furthermore, a numerical model of the printed structure is necessary for process optimization and control. In that way the number of test prints can be reduced, costs can be saved, and the component behavior can be predicted. For those purposes, an automated workflow allowing to run all steps or individual steps without interacting with each individual software program is required. Furthermore, changes in parameters or the exchange of parts (using a different design or different printer) must be possible in a simple manner. In the presented work, such an automated workflow based on the example of a parametrized wall element for extrusion-based concrete printing is developed. The investigated wall structure is parametrized using the global geometry parameters: height, width, thickness, radius, kind of infill structure (honey-comb, zig-zag) and number of repeated infills. All above mentioned steps are implemented via python interfaces using pydoit as workflow tool. General interfaces with prescribed input and output files are defined allowing adaptations for different software and tools. The described workflow is tested by performing a test series investigating the influence of the in-fill structure on the mechanical properties of the test walls.
The dripping behaviour of polymers is often observed experimentally through the UL94 flammability standard test. In this work, polymeric dripping under fire is investigated numerically using particle finite element method. A parametric analysis was carried out to observe the influence of a single property on overall dripping behaviour via a UL94 vertical test model. Surrogates and property ranges were defined for variation of the following parameters: glass transition temperature (Tg), melting temperature (Tm), decomposition temperature (Td), density (ρ), specific heat capacity (Cp), apparent effective heat of combustion of the volatiles, char yield (μ), thermal conductivity (k), and viscosity (η). Polyamide, poly(ether ether ketone), poly(methyl methacrylate), and polysulfone were used as benchmarks. Simulated results showed that specific heat capacity, thermal conductivity, and char yield allied with viscosity were the properties that most influenced dripping behaviour (starting time and occurrence).
Additive manufacturing (AM) offers significantly greater freedom of design compared to conventional manufacturing processes since the final parts are built layer by layer. This enables metal AM, also known as metal 3D printing, to be utilized for improving efficiency and functionality, for the production of parts with very complex geometries, and rapid prototyping. However, despite many technological advancements made in recent years, several challenges hinder the mass adoption of metal AM. One of these challenges is mechanical anisotropy which describes the dependency of material properties on the material orientation. Therefore, in this work, stainless steel 316L parts produced by laser-based powder bed fusion are used to isolate and understand the root cause of anisotropy in AM parts. Furthermore, an efficient and accurate multiscale numerical framework is presented for predicting the deformation behavior of actual AM parts on the macroscale undergoing large plastic deformations. Finally, a novel constitutive model for the plastic spin is formulated to capture the influence of the microstructure evolution on the material behavior on the macroscale.
The lack of traceability to meter of X-ray Computed Tomography (CT) measurements still hinders a more extensive acceptance of CT in coordinate metrology and industry. To ensure traceable, reliable, and accurate measurements, the determination of the task-specific measurement uncertainty is necessary. The German guideline VDI/VDE 2630 part 2.1 describes a procedure to determine the measurement uncertainty for CT experimentally by conducting several repeated measurements with a calibrated test specimen. However, this experimental procedure is cost and effort intensive. Therefore, the simulation of dimensional measurement tasks conducted with X-ray computed tomography can close these drawbacks. Additionally, recent developments towards a resource and cost-efficient production (“smart factory”) motivate the need for a corresponding numerical model of a CT system (“digital twin”) as well. As there is no standardized procedure to determine the measurement uncertainty of a CT system by simulation at the moment, the project series CTSimU was initiated, aiming at this gap. Concretely, the goal is the development of a procedure to determine the measurement uncertainty numerically by radiographic simulation. The first project (2019-2022), "Radiographic Computed Tomography Simulation for Measurement Uncertainty Evaluation - CTSimU" developed a framework to qualify a radiographic simulation software concerning the correct simulation of physical laws and functionalities. The most important outcome was a draft for a new guideline VDI/VDE 2630 part 2.2, which is currently under discussion in the VDI/VDE committee. The follow-up project CTSimU2 "Realistic Simulation of real CT systems with a basic-qualified Simulation Software" will deal with building and characterizing a digital replica of a specific real-world CT system. The two main targets of this project will be a toolbox including methods and procedures to configure a realistic CT system simulation and to develop tests to check if this replica is sufficient enough. The result will be a draft for a follow-up VDI/VDE guideline proposing standardized procedures to determine a CT system's corresponding characteristics and test the simulation (copy) of a real-world CT system which we call a "digital twin".
The project series CTSimU was initiated with the goal to develop a set of procedures to enable the determination of the task-specific measurement uncertainty of a CT system numerically by radiographic simulation. The first project (2019-2022) “Radiographic Computed Tomography Simulation for Measurement Uncertainty Evaluation - CTSimU” was focused on the sufficient physical correctness of the radiographic simulation and created as a result a test framework for simulation softwares and a draft of a VDI standard in the series VDI/VDE 2630 for this application. However, for the realistic simulation of a CT system in a simulation software (i.e. a digital twin), not only the correctness of the simulation software itself is crucial, but also the quality of the parameterization of the CT system in the simulation software - this represents the starting point of the 2nd project “Realistic Simulation of real CT systems with a basic-qualified Simulation Software - CTSimU2” (2022-2024).
The parameterization of a CT system in a simulation software can be divided into four steps: after the data acquisition at the real CT system (step 1) follows the evaluation of the acquired data for the generation of general parameter specifications (step 2). It follows the transfer of the parameters into the specific simulation software (step 3) and the validation of the resulting simulation parameters by a suitable test (step 4). The intended result of the project CTSimU2 is a draft VDI standard (for VDI/VDE 2630) for this test, which contains an informative annex on the state of the art regarding the possibilities for parameter determination.
Virtual CT with aRTist
(2023)
The software aRTist is a simulation tool for the generation of realistic radiographs of virtual radiographic superstructures.
With radiographic simulations, virtual component models can be scanned as in a computer tomograph.
Industrial X-ray computed tomography (CT) enables the non-destructive detection of internal and external surfaces as well as inhomogeneities of technical objects. Virtual CT offers new possibilities for the investigation of parameter influences of this complex testing and measuring technique. In addition to the option of switching physical effects on and off, scanning movements can also be tested before their technical realization.
The virtual CT generates projection images from different directions for the subsequent reconstruction of a volume model of the examined object. The reconstruction of the simulated scans is carried out with the algorithms and programs for real scans. Tomographic scans consist of a large number of projections, which practically cannot be generated individually by the user of a simulation. The software offers various options for the automated simulation of tomographic scans. These range from standard CT to scans on free trajectories or with individual projection matrices.
State-of-the-art laser powder bed fusion (PBF-LB/M) machines allow pre-heating of the substrate plate to reduce stress and improve part quality. However, two major issues have been shown in the past: First, with increasing build height the apparent pre-heat temperature at the surface can deviate drastically from the nominal pre-heat temperature in the substrate plate. Second, even within a single layer the local surface pre-heat temperature can show large gradients due to thermal bottlenecks in the part geometry underneath the top surface. Both lead to unwanted changes in microstructure or defects in the final parts. In this study, a first attempt is taken to show the feasibility of pre-heating the top surface with the onboard laser beam to overcome the mentioned issues. A single layer of a group of three parts built from IN718 to a height of 33.5 mm is pre-heated in a commercially available PBF-LB/M machine to an average steady state surface temperature of 200 °C using the onboard laser beam. The parts are continuously heated, omitting powder deposition and melting step. Temperatures are measured by thermocouples underneath the surface. The experiments are supported by a thermal finite element (FE) model that predicts the temperature field in the parts. When heating the parts uniformly with the laser beam, differences in surface temperatures as large as 170 K are observed. To overcome this inhomogeneity, the heat flux supplied by the laser beam is modulated. An optimized, spatial heat flow distribution is provided by the thermal FE model and translated into a scan pattern that reproduces the optimized heat distribution on the PBF-LB/M machine by locally modulating hatch distance and scan velocity. This successfully reduces the differences in surface temperature to 20 K. Thermographic imaging shows that a homogeneous surface temperature can be achieved despite the localized heat input by the beam. The potential for industrial application of the optimized laser-heating technique is discussed.
Liquid metal embrittlement (LME) cracking is a phenomenon observed during resistance spot welding (RSW) of zinccoated advanced highstrength steels (AHSS) in automotive manufacturing. In this study, severe cracks are observed at the edge of the sheet under reduced flange widths. These cracks, traversing the AHSS sheet, culminate at the edge with a width of approximately 1.2 mm.
Through combined numerical and experimental investigations, and material testing, these cracks are identified and validated as a new type of LME crack. The mechanism behind this crack formation is attributed to unique geometric conditions that, when compared to center welding, amplify radial material flow by ninefold to 0.87 mm. The resultant tangential tensile stresses approximate 760 MPa, which exceed the yield strength of the examined advanced highstrength steel (AHSS) under heightened temperature conditions, and when combined with liquid zinc, promote the formation of this new type of LME crack.
Structural Health Monitoring (SHM) mittels geführter Ultraschallwellen ermöglicht eine kontinuierliche Überwachung komplexer Bauteile und liefert umfangreiche Informationen über deren strukturelle Integrität. Die aufgezeichneten Signale sind jedoch komplex und werden daher zunehmend mittels KI verarbeitet, um Anomalien in der Systemintegrität automatisch zu erkennen. Eine Herausforderung dabei ist jedoch das Trainieren solcher KI-Modelle, da dafür große Mengen an Trainingsdaten inklusive diverser Schadensfälle benötigt werden, um eine hohe Genauigkeit und Zuverlässigkeit zu gewährleisten. Experimentelle Generierung dieser Daten ist wegen des enormen Zeit- und Kostenaufwands nicht möglich.
Eine Alternative hierfür bieten die numerischen Simulationen, da dadurch Trainingsdaten für beliebige Anzahl an Schadenskonfigurationen erzeugt werden können. Das Hauptproblem dabei ist jedoch die Abweichung zwischen den experimentellen und simulierten Daten (durch z.B. Abweichungen bei der Geometrie, Randbedingungen oder Materialparameter). Um diese Abweichungen zu reduzieren bzw. zu eliminieren, wird ein KI-Modell mit einer Autoencoder-Decoder Architektur vorgestellt, die mittels eines Experiments kalibriert werden kann und anschließend in der Lage ist, die Genauigkeit der Simulationsergebnisse nachträglich zu erhöhen.
In-situ monitoring of water dependent DNA and protein radiation damage by near-ambient-pressure XPS
(2023)
X-ray photoelectron-spectroscopy (XPS) allows simultaneous irradiation and damage monitoring. Although water radiolysis is essential for radiation damage, all previous XPS studies were performed in vacuum. Here we present near-ambient-pressure XPS experiments to directly measure DNA damage under water atmosphere. They permit in-situ monitoring of the effects of radicals on fully hydrated double-stranded DNA. Our results allow us to distinguish direct damage, by photons and secondary low-energy electrons (LEE), from damage by hydroxyl radicals or hydration induced modifications of damage pathways. The exposure of dry DNA to x-rays leads to strand-breaks at the sugar-phosphate backbone, while deoxyribose and nucleobases are less affected. In contrast, a strong increase of DNA damage is observed in water, where OH-radicals are produced. In consequence, base damage and base release become predominant, even though the number of strand-breaks increases further.
The present work is part of the AIFRI project (Artificial Intelligence For Rail Inspection), where we and our project partners train a neural network for defect detection and classification. Our goal at BAM is to generate artificial ultrasound and eddy current training data for the A.I. This paper has an exploratory nature, where we focus on the simulation of eddy current signals for head check cracks, one of the most important rail surface defects. The goal of this paper is twofold. On the one hand, we present our general simulation setup. This includes geometric models for head check cracks with features like branching and direction change, a model for the HC10 rail testing probe, and the configuration of the Faraday simulation software.
On the other hand, we use the Faraday software to simulate eddy current testing signals with a strong focus on the influence of the damage depth on the signal, while differentiating between different crack geometries. Here, we observe an early saturation effect of the test signal at a damage depth of 2 mm (at a crack angle of 25◦ to the surface). That is about 2 mm earlier than we would expect from measurements at a crack angle of 90◦. This behavior will be investigated further in a future paper. Finally, we interpolate the simulated signals in a two-step curve fitting process. With these interpolations we may generate eddy current test signals for any damage depth within the simulated range.
The present work is part of the AIFRI project (Artificial Intelligence For Rail Inspection), where we and our project partners train a neural network for defect detection and classification. Our goal at BAM is to generate artificial ultrasound and eddy current training data for the A.I. This paper has an exploratory nature, where we focus on the simulation of eddy current signals for head check cracks, one of the most important rail surface defects. The goal of this paper is twofold. On the one hand, we present our general simulation setup. This includes geometric models for head check cracks with features like branching and direction change, a model for the HC10 rail testing probe, and the configuration of the Faraday simulation software.
On the other hand, we use the Faraday software to simulate eddy current testing signals with a strong focus on the influence of the damage depth on the signal, while differentiating between different crack geometries. Here, we observe an early saturation effect of the test signal at a damage depth of 2 mm (at a crack angle of 25◦ to the surface). That is about 2 mm earlier than we would expect from measurements at a crack angle of 90◦. This behavior will be investigated further in a future paper. Finally, we interpolate the simulated signals in a two-step curve fitting process. With these interpolations we may generate eddy current test signals for any damage depth within the simulated range.
Ionizing radiation damage to DNA plays a fundamental role in cancer therapy. X-ray photoelectron-spectroscopy (XPS) allows simultaneous irradiation and damage monitoring. Although water radiolysis is essential for radiation damage, all previous XPS studies were performed in vacuum. Here we present near-ambient-pressure XPS experiments to directly measure DNA damage under water atmosphere. They permit in-situ monitoring of the effects of radicals on fully hydrated double-stranded DNA. The results allow us to distinguish direct damage, by photons and secondary low-energy electrons (LEE), from damage by hydroxyl radicals or hydration induced modifications of damage pathways. The exposure of dry DNA to x-rays leads to strand-breaks at the sugar-phosphate backbone, while deoxyribose and nucleobases are less affected. In contrast, a strong increase of DNA damage is observed in water, where OH-radicals are produced. In consequence, base damage and base release become predominant, even though the number of strand-breaks increases further.
Ionizing radiation damage to DNA plays a fundamental role in cancer therapy. X-ray photoelectron-spectroscopy (XPS) allows simultaneous irradiation and damage monitoring. Although water radiolysis is essential for radiation damage, all previous XPS studies were performed in vacuum. Here we present near-ambient-pressure XPS experiments to directly measure DNA damage under water atmosphere. They permit in-situ monitoring of the effects of radicals on fully hydrated double-stranded DNA. The results allow us to distinguish direct damage, by photons and secondary low-energy electrons (LEE), from damage by hydroxyl radicals or hydration induced modifications of damage pathways. The exposure of dry DNA to x-rays leads to strand-breaks at the sugar-phosphate backbone, while deoxyribose and nucleobases are less affected. In contrast, a strong increase of DNA damage is observed in water, where OH-radicals are produced. In consequence, base damage and base release become predominant, even though the number of strand-breaks increases further.
X-ray photoelectron-spectroscopy (XPS) allows simultaneous irradiation and damage monitoring. Although water radiolysis is essential for radiation damage, all previous XPS studies were performed in vacuum. Here we present near-ambient-pressure XPS experiments to directly measure DNA damage under water atmosphere. They permit in-situ monitoring of the effects of radicals on fully hydrated double-stranded DNA. Our results allow us to distinguish direct damage, by photons and secondary low-energy electrons (LEE), from damage by hydroxyl radicals or hydration induced modifications of damage pathways. The exposure of dry DNA to x-rays leads to strand-breaks at the sugar-phosphate backbone, while deoxyribose and nucleobases are less affected. In contrast, a strong increase of DNA damage is observed in water, where OH-radicals are produced. In consequence, base damage and base release become predominant, even though the number of strand-breaks increases further.
It is common practice in the application of finite element analysis to model compression set (CS) of elastomers during aging with two different material models according to the two-network theory of Tobolsky. The theory relies on the existence of two networks. The first one represents the original network after vulcanization and is sensitive to chain scission. The second network accounts for the formation of additional crosslinking during aging. Besides the use of user subroutines to describe the two-network model, an element overlay technique is also needed as the full set of both material behaviors did not exist for assignment to a single element. This element overlay technique is valuable for research and developmental purposes but makes extension to industrial usage quite challenging. Our goal is to simulate the CS of elastomers after long-term aging in a commercial finite element software with no need for extra subroutine codes or mesh superposition.
Ethylene propylene diene (EPDM) O-rings were aged in a compressed state at 75 °C, 100 °C, 125 °C and 150 °C for up to 183 days. Investigations of the experimental test results were used to identify material models and their parameters to develop a finite element model to simulate CS. The model was implemented in the finite element software ABAQUS/Standard® with a sequential temperature-displacement coupling.
Regarding the influence of temperature, the Arrhenius equation is adopted for the time-temperature relationship. The activation energy value that is required for the simulation is firstly determined from shifting the experimental CS results with the time-temperature superposition technique and plotting the shift factors in an Arrhenius diagram. The experiments were compared with the simulation results. Afterwards different activation energies were used in the simulation and discussed. A suitable choice of the activation energy value with regard to the reference temperature and the test temperature is presented. With the chosen activation energies, the match between numerical CS values after long-term aging and the experimental results was improved.
The interest in using computer simulations of dimensional x-ray computed tomography (dXCT) for various metrological purposes—such as measurement planning, performance prediction, performance optimisation and, finally, measurement uncertainty estimation—is increasing along with the ever-growing demand for more reliable measurements with dXCT. However, before a piece of simulation software can be used for tasks related to coordinate metrology, it has to be ensured that it is able to simulate physical laws, characteristic effects and basic CT system functionalities correctly and with sufficient accuracy. In short, the software must be qualified for dimensional metrology tasks. As one part of such a qualification process, a method is presented here for determining conformity intervals of 2D tests (projection-based tests) based on 3D tests (testing based on dimensional evaluations in a reconstructed volume) for the assessment of dXCT simulation software. The method consists of varying relevant parameter values in order to verify their influence on 3D measurement results. The results of the 3D tests with varied parameter values are then transferred to the quantities tested in the 2D tests and used as the basis for determining conformity intervals. Two approaches are applied for determining whether or not a variation of a parameter value is significant: (a) statistical and (b) heuristic. Two examples are presented, each based on simulated images, which show the application of the two different approaches for determining conformity intervals for the results of the 2D tests.
Accessing radiation damage to biomolecules on the nanoscale by particle-scattering simulations
(2023)
Radiation damage to DNA plays a central role in radiation therapy to cure cancer. The physico-chemical and biological processes involved encompass huge time and spatial scales. To obtain a comprehensive understanding on the nano and the macro scale is a very challenging tasks for experimental techniques alone. Therefore particle-scattering simulations are often applied to complement measurements and aide their interpretation, to help in the planning of experiments, to predict their outcome and to test damage models. In the last years, powerful multipurpose particle-scattering framework based on the Monte-Carlo simulation (MCS) method, such as Geant4 and Geant4-DNA, were extended by user friendly interfaces such as TOPAS and TOPAS-nBio. This shifts their applicability from the realm of dedicated specialists to a broader range of scientists. In the present review we aim to give an overview over MCS based approaches to understand radiation interaction on a broad scale, ranging from cancerous tissue, cells and their organelles including the nucleus, mitochondria and membranes, over radiosensitizer such as metallic nanoparticles, and water with additional radical scavenger, down to isolated biomolecules in the form of DNA, RNA, proteins and DNA-protein complexes. Hereby the degradation of biomolecules by direct damage from inelastic scattering processes during the physical stage, and the indirect damage caused by radicals during the chemical stage as well as some parts of the early biological response is covered. Due to their high abundance the action of hydroxyl radicals (•OH) and secondary low energy electrons (LEE) as well as prehydrated electrons are covered in additional detail. Applications in the prediction of DNA damage, DNA repair processes, cell survival and apoptosis, influence of radiosensitizer on the dose distribution within cells and their organelles, the study of linear energy transfer (LET), the relative biological effectiveness (RBE), ion beam cancer therapy, microbeam radiation therapy (MRT), the FLASH effect, and the radiation induced bystander effect are reviewed.
Dose enhancement by gold nanoparticles (AuNP) increases the biological effectiveness of radiation damage in biomolecules and tissue.
To apply them effectively during cancer therapy their influence on the locally delivered dose has to be determined. Hereby, the AuNP locations strongly influence the energy deposit in the nucleus, mitochondria, membrane and the cytosol of the targeted cells. In this work, two newly developed continuous and discrete-geometric models for simulations of AuNP in cells are presented. We apply the presented models in Monte-Carlo particle scattering simulations to characterize the energy deposit in cell organelles by radioactive 198AuNP. They emit beta and gamma rays and are therefore considered for applications
with solid tumors. Differences in local dose enhancement between randomly distributed and nucleus targeted nanoparticles are compared.
Hereby nucleus targeted nanoparticels showed a strong local dose enhancement in the radio sensitive nucleus.
Ionizing radiation damage to DNA plays a fundamental role in cancer therapy. X-ray photoelectron-spectroscopy (XPS) allows simultaneous irradiation and damage monitoring. Although water radiolysis is essential for radiation damage, all previous XPS studies were performed in vacuum. Here we present near-ambient-pressure XPS experiments to directly measure DNA damage under water atmosphere. They permit in-situ monitoring of the effects of radicals on fully hydrated double-stranded DNA. The results allow us to distinguish direct damage, by photons and secondary low-energy electrons (LEE), from damage by hydroxyl radicals or hydration induced modifications of damage pathways. The exposure of dry DNA to x-rays leads to strand-breaks at the sugar-phosphate backbone, while deoxyribose and nucleobases are less affected. In contrast, a strong increase of DNA damage is observed in water, where OH-radicals are produced. In consequence, base damage and base release become predominant, even though the number of strand-breaks increases further.
This talk highlights a proof-of-concept that demonstrates the ability to calculate high-resolution Fourier transforms. These can be combined with multi-scale modeling to simulate scattering over a wide range, from small-angle scattering to XRD and PDF.
The preprint documenting this is available on the ArXiv here:
https://doi.org/10.48550/arXiv.2303.13435
The Jupyter notebook, VASP calculation details and MOUSE measured scattering patterns are available from this Zenodo repository: https://dx.doi.org/10.5281/zenodo.7764045
The rails of modern railways face an enormous wear and tear from ever increasing train speeds and loads. This necessitates diligent non-destructive testing for defects of the entire railway system.
Non-destructive testing of rail tracks is carried out by rail inspection trains equipped with ultrasonic and eddy current test devices. However, the evaluation of the gathered data is mainly done manually with a strong focus on ultrasonic data, and defects are checked on-site using hand-held testing equipment. Maintenance measures are derived based on these on-site findings.
The aim of the AIFRI project (Artificial Intelligence For Rail Inspection) is to
- increase the degree of automation of the inspection process, from the evaluation of the data to the planning of maintenance measures,
- increase the accuracy of defect detection,
- automatically classify detected indications into risk classes.
These aims will be achieved by training a neural network for defect detection and classification. Since the current testing data is unbalanced, insufficiently labeled and largely unverified we will supplement fused, simulated eddy current and ultrasonic testing data in form of a configurable digital twin.
Non-destructive testing of rail tracks is carried out by using rail inspection cars equipped with ultrasonic and eddy current measurement. The evaluation of test data is mainly done manually, supported by a software tool which pre-selects relevant indications shown to the evaluators. The resulting indications have to be checked on-site using hand-held testing equipment. Maintenance interventions are then derived on the basis of these on-site findings.
Overall aim of the AIFRI (Artificial Intelligence For Rail Inspection) project - funded by the German Federal Ministry of Digital and Transport (BMDV) as part of the mFUND programme under funding code 19FS2014 – is to increase the degree of automation of the inspection process from the evaluation of the data to the planning of maintenance interventions. The accuracy of defect detection shall be increased by applying AI methods in order to enable an automated classification of detected indications into risk classes. For this purpose, data from both eddy current inspections and ultrasonic inspections will be used in combination.
Within the framework of this data-driven project, relevant defect patterns and artefacts present in the rail are analysed and implemented into a configurable digital twin. With the help of this digital twin virtual defects can be generated and used to train AI algorithms for detection and classification. With the help of reliability assessment trained AI algorithms will be evaluated with regard to the resulting quality in defect detection and characterisation.
A particular aspect of the development of AI methods is the data fusion of different NDT data sources: Thereby, synergies are used that arise from linking eddy current and ultrasonic inspection data in a combined model.
In the course of the project a demonstrator consisting of the developed IT-tool and an asset management system will be implemented and tested in the field using real-world data.
## Summary:
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:
## Paper abstract:
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The ``Ultima Ratio'' strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
The change of DNA radiation damage upon hydration: In-situ observations by near-ambient-pressure XPS
(2023)
Ionizing radiation damage to DNA plays a fundamental role in cancer therapy. X-ray photoelectron-spectroscopy (XPS) allows simultaneous irradiation and damage monitoring. Although water radiolysis is essential for radiation damage, all previous XPS studies were performed in vacuum. Here we present near-ambient-pressure XPS experiments to directly measure DNA damage under water atmosphere. They permit in-situ monitoring of the effects of radicals on fully hydrated double-stranded DNA. The results allow us to distinguish direct damage, by photons and secondary low-energy electrons (LEE), from damage by hydroxyl radicals or hydration induced modifications of damage pathways. The exposure of dry DNA to x-rays leads to strand-breaks at the sugar-phosphate backbone, while deoxyribose and nucleobases are less affected. In contrast, a strong increase of DNA damage is observed in water, where OH-radicals are produced. In consequence, base damage and base release become predominant, even though the number of strand-breaks increases further.
Dose enhancement by gold nanoparticles (AuNP) increases the biological effectiveness of radiation damage in biomolecules and tissue. To apply them effectively during cancer therapy their influence on the locally delivered dose has to be determined.[1] Hereby, the AuNP locations strongly influence the energy deposit in the nucleus, mitochondria, membrane and the cytosol of the targeted cells. To estimate these effects, particle scattering simulations are applied. In general, different approaches for modeling the AuNP and their distribution within the cell are possible. In this work, two newly developed continuous and discrete-geometric models for simulations of AuNP in cells are presented. [2] These models are applicable to simulations of internal emitters and external radiation sources. Most of the current studies on AuNP focus on external beam therapy. In contrast, we apply the presented models in Monte-Carlo particle scattering simulations to characterize the energy deposit in cell organelles by radioactive 198AuNP. They emit beta and gamma rays and are therefore considered for applications with solid tumors. Differences in local dose enhancement between randomly distributed and nucleus targeted nanoparticles are compared. Hereby nucleus targeted nanoparticels showed a strong local dose enhancement in the radio sensitive nucleus. These results are the foundation for ongoing experimental work which aims to obtain a mechanistic understanding of cell death induced by radioactive 198Au.
Soft polymers such as the investigated polyurethane, characterized by low Young’s moduli and prone to high shear deflection, are frequently applied in pneumatic cylinders. Their performance and lifetime without external lubrication are highly determined by the friction between seal and shaft and the wear rate. FEM simulation has established itself as a tool in seal design processes but requires input values for friction and wear depending on material, load, and velocity. This paper presents a tribological test configuration for long stroke, reciprocating movement, allowing the generation of data which meet the requirements of input parameters for FEM simulations without the geometrical influences of specific seal profiles. A numerical parameter study, performed with an FEM model, revealed the most eligible sample geometry as a flat, disc-shaped sample of the polymer glued on a stiff sample holder. At the same time, the study illustrates that the sensitivity of the contact pressure distribution to Poisson’s ratio and CoF can be minimized by the developed and verified setup. It ensures robust, reliable, and repeatable experimental results with uniform contact pressures and constant contact areas to be used in databases and FEM simulations of seals, enabling upscaling from generically shaped samples to complex seal profiles.
Muon tomography applied to assessment of concrete structures: First experiments and simulations.
(2022)
Non-destructive techniques for reinforced or prestressed concrete inspection such as ultrasound or radar have found regular, successful practical application but sometimes suffer from limited resolution and accuracy, imaging artefacts or restrictions in detecting certain features. Until the 1980s X-ray transmission was used in case of special demands and showed a much better resolution than other NDT techniques. However, due to safety concerns and cost issues, this method is almost never used anymore. Muon tomography has received much attention recently. Novel detectors for cosmic muons and tomographic imaging algorithms have opened new fields of application. As a first step towards practical application in civil engineering and as a proof of concept we used an existing system to image the interior of a reference reinforced 600 kg concrete block. Even with a yet not optimized setup for this kind of investigation, the muon imaging results are at least of similar quality compared to ultrasonic and radar imaging, potentially even better. In a second step, we have performed simulations to assess the potential for a set of important testing problems such as grouting defects in tendon ducts. The next steps include the development of mobile detectors and optimizing acquisition and imaging parameters.
Muon tomography applied to assessment of concrete structures: First experiments and simulations.
(2022)
Non-destructive techniques for reinforced or prestressed concrete inspection such as ultrasound or radar have found regular, successful practical application but sometimes suffer from limited resolution and
accuracy, imaging artefacts or restrictions in detecting certain features. Until the 1980s X-ray transmission was used in case of special demands and showed a much better resolution than other NDT techniques.
However, due to safety concerns and cost issues, this method is almost never used anymore. Muon tomography has received much attention recently. Novel detectors for cosmic muons and tomographic imaging algorithms have opened new fields of application. As a first step towards practical application in civil engineering and as a proof of concept we used an existing system to image the interior of a reference reinforced 600 kg concrete block. Even with a yet not optimized setup for this kind of investigation, the muon imaging results are at least of similar quality compared to ultrasonic and radar imaging, potentially even better. In a second step, we have performed simulations to assess the potential for a set of important testing problems such as grouting defects in tendon ducts. The next steps include the development of mobile detectors and optimizing acquisition and imaging parameters.
Multifaceted developments for pre-disposal management of low and intermediate level radioactive waste are undertaken in the EC funded project PREDIS. In work package 7, innovations in cemented waste handling and pre-disposal storage are advanced by testing and evaluating. To provide better means for safe and effective monitoring of cemented waste packages including prediction tools to assess the future integrity development during pre-disposal activities, several monitoring and digital tools are evaluated and improved. Both safety enhancement (e. g. less exposure of testing personnel) and cost effectiveness are part of the intended impact. Current methods to pack, store, and monitor cemented wastes are identified, analysed and improved. Innovative integrity testing and monitoring techniques applied to evaluate and demonstrate package and storage quality assurance are further developed. The work includes but is not limited to inspection methods such as muon imaging, wireless sensors integrated into waste packages as well as external package and facility monitoring such as remote fiber optical sensors. The sensors applied will go beyond radiation monitoring and include proxy parameters important for long term integrity assessment (e. g. internal pressure). The measured data will be used in digital twins of the packages for specific simulations (geochemical, integrity) providing a prediction of future behaviour. Machine Learning techniques trained by the characterization of older packages will help to connect the models to the actual data. As data handling, processing and fusion are crucial for both the monitoring and the digital twin model, all data (measured and simulated) will be collected in a joint data base and connected to a decision framework. Finally, the implementation of the improved techniques will be tested at actual facilities. An overview about various relevant tools, their interconnections, and first research results will be shown.
A versatile software package in the form of a Python extension, named CDEF (computing Debye’s scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye’s scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE, based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm.
During resistance spot welding of zinc-coated advanced high-strength steels (AHSSs) for automotive production, liquid metal embrittlement (LME) cracking may occur in the event of a combination of various unfavorable influences. In this study, the interactions of different welding current levels and weld times on the tendency for LME cracking in third-generation AHSSs were investigated. LME manifested itself as high penetration cracks around the circumference of the spot welds for welding currents closely below the expulsion limit. At the same time, the observed tendency for LME cracking showed no direct correlation with the overall heat input of the investigated welding processes. To identify a reliable indicator of the tendency for LME cracking, the local strain rate at the origin of the observed cracks was analyzed over the course of the welding process via finite element simulation. While the local strain rate showed a good correlation with the process-specific LME cracking tendency, it was difficult to interpret due to its discontinuous course. Therefore, based on the experimental measurement of electrode displacement during welding, electrode indentation velocity was proposed as a descriptive indicator for quantifying cracking tendency.
The ability of industrial X-ray computed tomography (CT) to scan an object with several internal and external features at once causes increasing adoption in dimensional metrology. In order to evaluate the quality of a measurement value, the task-specific measurement uncertainty has to be determined. Currently, VDI/VDE 2630 part 2.1 gives a guideline to determine the uncertainty of CT measurements experimentally by conducting repeated measurements. This is costly and time-consuming. Thus, the aim is to determine the task-specific measurement uncertainty numerically by simulations (e. g. according to the guide to expression of uncertainty in measurement (GUM) Supplement 1). To achieve that, a digital twin is necessary. This contribution presents a simple first approach how a digital twin can be built. In order to evaluate this approach, a study comparing measurements and simulations of different real CT systems was carried out by determining the differences between the measurement results of the digital twin and of the measurement results of the real-world CT systems. The results have shown a moderate agreement between real and simulated data. To improve on this aspect, a standardized method to characterize CT systems and methods to implement CT parameters into the simulation with sufficient accuracy will be developed.
To enhance the biological effects of radiation damage in cancerous cells, we present an alternative approach to the use of gold nanoparticles (AuNP), focusing on the synthesis and characterization of highly monodisperse, spherical radioactive gold nanoparticles 198AuNP. The size of the AuNP size was optimized with the help of Geant4/TOPAS particle scattering simulations, and energy deposition per nm3 per decay for varying radii (2–10 nm) was evaluated. This work is the foundation for ongoing experimental work to evaluate cell death induced by 198AuNP which aims for the use of radioactive gold nanoparticles in cancer treatment.
Dose enhancement by gold nanoparticles (AuNP) increases the biological effectiveness of radiation damage in biomolecules and tissue. To apply them effectively during cancer therapy their influence on the locally delivered dose has to be determined.[1] Hereby, the AuNP locations strongly influence the energy deposit in the nucleus, mitochondria, membrane and the cytosol of the targeted cells. To estimate these effects, particle scattering simulations are applied. In general, different approaches for modeling the AuNP and their distribution within the cell are possible. In this work, two newly developed continuous and discrete-geometric models for simulations of AuNP in cells are presented. [2] These models are applicable to simulations of internal emitters and external radiation sources. Most of the current studies on AuNP focus on external beam therapy. In contrast, we apply the presented models in Monte-Carlo particle scattering simulations to characterize the energy deposit in cell organelles by radioactive 198AuNP. They emit beta and gamma rays and are therefore considered for applications with solid tumors. Differences in local dose enhancement between randomly distributed and nucleus targeted nanoparticles are compared. Hereby nucleus targeted nanoparticels showed a strong local dose enhancement in the radio sensitive nucleus. These results are the foundation for ongoing experimental work which aims to obtain a mechanistic understanding of cell death induced by radioactive 198Au.
Enhanced photon upconversion using erbium-doped nanoparticles interacting with silicon metasurfaces
(2021)
Photon upconversion (UC) using trivalent erbium (Er+3) doped crystals is a promising concept to harness near infrared photons of the solar spectrum which cannot be directly absorbed by silicon solar cells. However, their UC efficiency at low-intensity 1 sun illumination is not relevant on device level so far. Exploiting giant near-field enhancement effects on metasurfaces is an appealing approach to enable efficient UC at low irradiance conditions. Here, we report on more than 1000-fold enhanced photon UC of NaYF4:Er+3 nanoparticles interacting with the near-fields supported by a silicon metasurface under 1550 nm excitation.
Despite considerable advances in synthesizing high-quality core/shell upconversion (UC) nanocrystals (NC; UCNC) and UCNC photophysics, the application of near-infrared (NIR)-excitable lanthanide-doped UCNC in the life and material sciences is still hampered by the relatively low upconversion luminescence (UCL) of UCNC of small size or thin protecting shell. To obtain deeper insights into energy transfer and surface quenching processes involving Yb3+ and Er3+ ions, we examined energy loss processes in differently sized solid core NaYF4 nanocrystals doped with either Yb3+ (YbNC; 20% Yb3+) or Er3+ (ErNC; 2% Er3+) and co-doped with Yb3+ and Er3+ (YbErNC; 20% Yb3+ and 2% Er3+) without a surface protection shell and coated with a thin and a thick NaYF4 shell in comparison to single and co-doped bulk materials. Luminescence studies at 375 nm excitation demonstrate backenergy transfer (BET) from the 4G11/2 state of Er3+ to the 2F5/2 state of Yb3+, through which the red Er3+ 4F9/2 state is efficiently populated. Excitation power density (P)-dependent steady state and time-resolved photoluminescence measurements at different excitation and emission wavelengths enable to separate surface-related and volume-related effects for two-photonic and threephotonic processes involved in UCL and indicate a different influence of surface passivation on the green and red Er3+ emission.
The intensity and lifetime of the latter respond particularly to an increase in volume of the active UCNC core. We provide a threedimensional random walk model to describe these effects that can be used in the future to predict the UCL behavior of UCNC.
The best-known discretization methods for solving engineering problems formulated as partial differential equations are finite difference method (FDM), finite element method (FEM) and finite volume method (FVM). While the finite volume method is used in fluid mechanics, the finite element method is predominant in solid state mechanics. At first glance, FVM and FEM are two highly specialized methods. However, both methods can solve problems of both solid mechanics and fluid mechanics well. Since experimental mechanics deals not only with solid state physics but also with fluid mechanics problems, we want to understand FVM in the sense of FEM in this work. In the long term, we want to use the variational calculus to unify many important numerical methods in engineering science into a common framework. In this way, we expect that experiences can be better exchanged between different engineering sciences and thus innovations in the field of experimental mechanics can be advanced. But in this work, we limit ourselves to the understanding of the FVM with the help of the variational calculus already known in FEM. We use a simple 1D Poisson equation to clarify the point. First, we briefly summarize the FVM and FEM. Then we will deal with the actual topic of this paper, as we establish the FEM and the FVM on a common basis by variation formulation. It is shown here that the FVM can be understood in terms of the finite element method with the so-called Galerkin-Petrov approach.
The best-known discretization methods for solving engineering problems formulated as partial differential equations are finite difference method (FDM), finite element method (FEM) and finite volume method (FVM). While the finite volume method is used in fluid mechanics, the finite element method is predominant in solid state mechanics. At first glance, FVM and FEM are two highly specialized methods. However, both methods can solve problems of both solid mechanics and fluid mechanics well. Since experimental mechanics deals not only with solid state physics but also with fluid mechanics problems, we want to understand FVM in the sense of FEM in this work. In the long term, we want to use the variational calculus to unify many important numerical methods in engineering science into a common framework. In this way, we expect that experiences can be better exchanged between different engineering sciences and thus innovations in the field of experimental mechanics can be advanced. But in this work, we limit ourselves to the understanding of the FVM with the help of the variational calculus already known in FEM. We use a simple 1D Poisson equation to clarify the point. First, we briefly summarize the FVM and FEM. Then we will deal with the actual topic of this paper, as we establish the FEM and the FVM on a common basis by variation formulation. It is shown here that the FVM can be understood in terms of the finite element method with the so-called Galerkin-Petrov approach.
Dose enhancement by gold nanoparticles (AuNP) increases the biological effectiveness of Radiation damage in biomolecules and tissue. To apply them effectively during cancer therapy their influence on the locally delivered dose has to be determined. Hereby, the AuNP locations strongly influence the energy deposit in the nucleus, mitochondria, membrane and the cytosol of the targeted cells. To estimate these effects, particle scattering simulations are applied. In general, different approaches for modeling the AuNP and their distribution within the cell are possible. In this work, two newly developed continuous and discrete-geometric models for simulations of AuNP in cells are presented.
These models are applicable to simulations of internal emitters and external radiation sources. Most of the current studies on AuNP focus on external beam therapy. In contrast, we apply the presented models in Monte-Carlo particle scattering simulations to characterize the energy deposit in cell organelles by radioactive 198AuNP. They emit beta and gamma rays and are therefore considered for applications with solid tumors. Differences in local dose enhancement between randomly distributed and nucleus targeted nanoparticles are compared. Hereby nucleus targeted nanoparticels showed a strong local dose enhancement in the radio sensitive nucleus. These results are the foundation for future experimental work which aims to obtain a mechanistic understanding of cell death induced by radioactive 198Au.
Elastomer seals are used in many industrial applications due to their excellent mechanical properties at a wide range of temperatures. Their high versatility and recovery potential under several load conditions make them well suitable for the application in containers designed for transport, storage and/or disposal of radioactive materials. In containers for low and intermediate level radioactive waste, elastomer seals are used as barrier seals, and as auxiliary seals in storage and transportation casks (dual purpose casks) for heat generating radioactive waste, such as spent fuel and high-level waste. While a seal exchange at defined intervals is typical in many conventional applications, it is impossible or at least hard to perform when principles of minimization of radiation exposure have to be considered and prohibit an unnecessary cask handling. An extensive knowledge of the change of the elastomer’s properties during aging and the availability of reliable end-of-lifetime criteria to guarantee the permanent safe enclosure of the radioactive material is mandatory. As BAM is involved in most of the national cask licensing procedures and in the evaluation of cask-related long-term safety issues, great efforts have been already made and are still planned to scientifically support this task.
Compression stress relaxation and compression set were identified as key indicators of elastomer long-term performance and quantitatively investigated in comprehensive test programs. Among other representative types of elastomers, specimens made from ethylene propylene diene rubber (EPDM) were tested before, during and after aging to capture the most important of their complex mechanical properties.
In the presented study, exemplary results were used to simulate the compression stress relaxation and the compression set of elastomer O-rings during aging. Regarding the influence of temperature, the time temperature superposition principle is applied in the relaxation analysis of elastomer O-rings. The proposed model is implemented in the commercial finite element software ABAQUS/Standard® [1] with a sequential temperature displacement coupling. Numerical results match the experimental compression stress relaxation measurements well. The prediction of compression set values after long-term aging shows a relatively good agreement with the experimental results. Nevertheless, all input parameters derived from the specimen tests, additional assumptions concerning boundary conditions and modeling strategy are discussed with regard to the identified slight discrepancies.
The possibility to extend the finite element model to represent the O-ring seal’s ability to recover after a (fast) partial release is taken into account
Elastomer seals are used in many industrial applications due to their excellent mechanical properties at a wide range of temperatures. Their high versatility and recovery potential under several load conditions make them well suitable for the application in containers designed for transport, storage and/or disposal of radioactive materials. In containers for low and intermediate level radioactive waste, elastomer seals are used as barrier seals, and as auxiliary seals in storage and transportation casks (dual purpose casks) for heat generating radioactive waste, such as spent fuel and high-level waste. While a seal exchange at defined intervals is typical in many conventional applications, it is impossible or at least hard to perform when principles of minimization of radiation exposure have to be considered and prohibit an unnecessary cask handling. An extensive knowledge of the change of the elastomer’s properties during aging and the availability of reliable end-of-lifetime criteria to guarantee the permanent safe enclosure of the radioactive material is mandatory. As BAM is involved in most of the national cask licensing procedures and in the evaluation of cask-related long-term safety issues, great efforts have been already made and are still planned to scientifically support this task.
Compression stress relaxation and compression set were identified as key indicators of elastomer long-term performance and quantitatively investigated in comprehensive test programs. Among other representative types of elastomers, specimens made from ethylene propylene diene rubber (EPDM) were tested before, during and after aging to capture the most important of their complex mechanical properties.
In the presented study, exemplary results were used to simulate the compression stress relaxation and the compression set of elastomer O-rings during aging. Regarding the influence of temperature, the time-temperature superposition principle is applied in the relaxation analysis of elastomer O-rings. The proposed model is implemented in the commercial finite element software ABAQUS/Standard® [1] with a sequential temperature displacement coupling. Numerical results match the experimental compression stress relaxation measurements well. The prediction of compression set values after long-term aging shows a relatively good agreement with the experimental results. Nevertheless, all input parameters derived from the specimen tests, additional assumptions concerning boundary conditions and modeling strategy are discussed with regard to the identified slight discrepancies.
The possibility to extend the finite element model to represent the O-ring seal’s ability to recover after a (fast) partial release is taken into account.
These files contain cell models for TOPAS/Geant4 and the inclusion of nano particles in particle scattering simulations. A simple spherical cell with nanoparticles can be generated in a fast manner. The user has the option to include the following organelles: nucleus, mitochondria, cell membrane. Additionally nanoparticles can be included in the cytosol and at the surface of the nucleus and/or the mitochondria.
The C++ classes in this repository extend the functionality of the TOPAS (http://www.topasmc.org/) Monte-Carlo program, which is itself a wrapper of the Geant4 MCS Toolkit (http://geant4.org). The sourcecode together with examples and scorers are provided.
"If you use this extension please cite the following literature:
Hahn, M.B., Zutta Villate, J.M. "Combined cell and nanoparticle models for TOPAS to study radiation dose enhancement in cell organelles." Sci Rep 11, 6721 (2021).
https://doi.org/10.1038/s41598-021-85964-2 "
Different approaches have been attempted so far to reduce fuel consumption and linked pollutants, including vehicle equipment and design, with rational driving style being recognized as a potential source of fuel savings. However, no specific methodology had been suggested so far to assess fuel economy of driving other than the fuel consumed itself. In this paper, the Standard deviation of driving acceleration has been found to be directly associated to fuel consumption, so that the less dispersion of the driving acceleration, produces the lower fuel consumptions and emissions. Such metric could be thus used to assess driving style.
Liquid metal embrittlement (LME) cracking can occur during resistance spot welding (RSW) in zinc-coated advanced high-strength steels (AHSS) for automotive production. In this study, a methodological variation of hold time is performed to investigate the process-related crack influence factors. A combination of numerical and experimental investigations confirms, that the extent of heat dissipation and re-heating of the sheet surface can be influenced and thus the degree of crack formation can be controlled in a targeted manner by the parameterisation of the hold time. The temperature and stress history of crack-free and crack-afflicted spot welds are analysed and a conclusion on the borders defining the LME active region is derived.
The SPONGE
(2020)
Supramolecular copolymerization driven by integrative self-sorting of hydrogen-bonded rosettes
(2020)
Molecular recognition to preorganize noncovalently polymerizable supramolecular complexes is a characteristic process of natural supramolecular polymers, and such recognition processes allow for dynamic self-alteration, yielding complex polymer systems with extraordinarily high efficiency in their targeted function. We herein show an example of such molecular recognition-controlled kinetic assembly/disassembly processes within artificial supramolecular polymer systems using six-membered hydrogen-bonded supramolecular complexes (rosettes). Electron-rich and poor monomers are prepared that kinetically coassemble through a temperature-controlled protocol into amorphous coaggregates comprising a diverse mixture of rosettes. Over days, the electrostatic interaction between two monomers induces an integrative self-sorting of rosettes. While the electron-rich monomer inherently forms toroidal homopolymers, the additional electrostatic interaction that can also guide rosette association allows helicoidal growth of supramolecular copolymers that are comprised of an alternating array of two monomers. Upon heating, the helicoidal copolymers undergo a catastrophic transition into amorphous coaggregates via entropy-driven randomization of the monomers in the rosette.
Rail inspection performed by ultrasonic rail inspection trains is a complex and challenging process. A large number of variables and parameters given by the environment, the track and the testing-system have an influence on the overall performance of the inspection and the inspection result. Typically the parameter vary in a combination depending on the track condition.
To evaluate the individual influence of each relevant variable, simulation tools can be used. Therefore the entire inspection process has to be transferred into a model using combined modelling techniques.
The goal of this work is to model an instrumented ultrasonic test run with a rail inspection train with the parameters varied by a script over a virtually driven distance.
Rail inspection performed by ultrasonic rail inspection trains is a complex and challenging process. A large number of variables and parameters given by the environment, the track and the testing-system have an influence on the overall performance of the inspection and the inspection result. Typically the parameter vary in a combination depending on the track condition.
To evaluate the individual influence of each relevant variable, simulation tools can be used. Therefore the entire inspection process has to be transferred into a model using combined modelling techniques.
The goal of this work is to model an instrumented ultrasonic test run with a rail inspection train with the parameters varied by a script over a virtually driven distance.
Effect of Inter-Layer Dwell Time on Distortion and Residual Stresses of Laser Metal Deposited Wall
(2019)
The laser metal deposition is an advanced manufacturing technology enabling the production of large-sized parts and partially or completely elimination of machining and welding. The process is characterised by non-uniform local heating of the buildup leading to a stress distribution, which may exceed the yield strength of the material and leads to loss of dimensional accuracy. The interlayer dwell time has a strong influence on the temperature field. The effect of the interlayer dwell time on the distortion and the stress distribution during laser metal deposition of a single-pass wall on the edge of 2 mm thick plate was studied experimentally and numerically. The deposited material was IN625 and the substrate material was AISI 316. A decrease of the residual displacement, due to a uniform shrinkage after the deposition of the last layer and a lower level of the residual compressive longitudinal plastic strain, has been observed in the studies without dwell time. The peak increment of the free edge displacement corresponds to the first layer and hence the subsequent layers will be deposited on the already plastically deformed buildup. The tensile residual longitudinal stress near the top of the buildup and transverse stress near the edges of the buildup is higher than yield strength in the studies with dwell time.
Medieval stained-glass windows are protected by an outside gazing system in many churches.The interspace between the original and the protective glass is ventilated with air from the indoor or exterior environment, where dust and particles can move.Cascade impactor measurements and SEM/EDX analyses of sampled dust were carried to determine the dust composition. The effect of particles on model glass samples was investigated in climate chambers under accelerated weathering conditions. The results from in situ measurements and laboratory tests were combined to evaluate the potential effect of particulate matter on historic stained-glass Windows.
Combination of model reduction and adaptive subset simulation for structural reliability problems
(2019)
A safe and robust design is a key criterion when building a structure or a component. Ensuring this criterion can either be performed by fullfilling prescribed safety margins, or by using a full probabilistic approach with a computation of the failure probability. The latter approach is particularly well suited for complex Problems with an interaction of different physical penomena that can be described in a numerical model. The bottleneck in this approach is the computational effort. Sampling methods such as Markov chain Monte Carlo methods are often used to evaluate the system reliability. Due to small failure probabilities (e.g. 10^6) and complex physical models with already and extensive computational effort for a single set of parameters, these methods a prohibitively expensive. The focus of this contribution is to demonstrate the advantages of combining model reduction techniques within the concept a variance reducing adaptive sampling procedures. In the developed method, a modification of the adaptive subset simulation based on Papaioannou et al. 2015 is used and coupled with a limit state function based on Proper Generalized Decomposition (PGD) (Chinesta et al. 2011). In the subset simulation the failure probability is expressed as a product of larger conditional failure probabilities. The intermediate failure events are chosen as a decreasing sequence. Instead of solving each conditional probability with a Markov chain approach, an importance sampling approach is used. It is be shown that the accuracy of the estimation depends mainly on the number of samples in the last sub-problem. For model reduction, the PGD approach is used to solve the structural problem a priori for a given Parameter space (physical space plus all random parameters). The PGD approach results in an approximation of the problem output within a prescribed range of all input Parameters (load factor, material properties, ..). The approximation of the solution by a separated form allows an evaluation of the limit state function within the sampling algorithm with almost no cost. This coupled PGD – adaptive subset Simulation approach is used to estimate the failure probability of examples with different complexity. The convergence, the error propagation as well as the reduction in computational time is discussed.
The movement of the macroscopic magnetic moment in ferromagnetic systems can be described by the Landau-Lifshitz (LL) or Landau-Lifshitz-Gilbert (LLG) equation. These equations are strictly valid only at absolute zero temperature. To include temperature effects a stochastic version of the LL or LLG equation for a spin density of one per unit cell can be used instead. To apply the stochastic LL to micromagnetic simulations, where the spin density per unit cell is generally higher, a conversion regarding simulation cell size and temperature has to be established. Based on energetic considerations, a conversion for ferromagnetic bulk and thin film systems is proposed. The conversion is tested in micromagnetic simulations which are performed with the Object Oriented Micromagnetic Framework (OOMMF). The Curie temperatures of bulk Nickel, Cobalt and Iron systems as well as Nickel thin-film systems with thicknesses between 6.3 mono layer (ML) and 31ML are determined from micromagnetic simulations. The results show a good agreement with experimentally determined Curie temperatures of bulk and thin film systems when temperature scaling is performed according to the presented model.
Introduction of numerical methods to simulate damage accumulations of composite pressure vessel
(2019)
The development of hydrogen as a reliable energy sector is strongly connected to the performance and the level of safety of hydrogen storage system. Composite damage due to static, fatigue loading and ageing effect is a progressive process. The common failure modes of composite pressure vessels are majorly fibre break, then interface debonding, matrix cracking and delamination. The damages occur subsequently or even simultaneously, failure modes may interactive each other. These attributes make the composite fatigue more complex and difficult. The presentation here is to show how the numerical methods being developed to match this challenge, particularly the numerical model of composite pressure vessel developed by FibreMod research project is introduced. The potential role of numerical simulation in the certification process and the outlook for the further trend is also discussed.
Simulational tools are applied to investigate the physical properties of nanoparticles.
For the description of radioactive gold nanoparticles, particles scattering simulations are performed with the Geant4 monte carlo simulation toolkit.
The temperature dependent behaviour of the magnetization dynamics of different magnetic nanoparticles are simulated with the object oriented micormagnetic framework (OOMMF).
Dose enhancement by gold nanoparticles (AuNP) was shown to increase the biological effectiveness of radiation damage in biomolecules and tissue. Most of the current studies focus on external beam therapy on combination with AuNP. Here we present a Monte-Carlo study (Geant4) to characterise radioactive AuNP. Radioactive 198 Au emits beta and gamma rays and is considered for applications with solid tumours. To effectively apply 198 AuNP their energy deposit characteristics have to be determined in terms of intrinsic and extrinsic properties e.g. AuNP diameter, AuNP density, and their clustering behaviour. After each decay process, the energy deposit, inelastic scattering events, kinetic energy spectrum of secondary particles within the AuNP themselves and in a spherical target volume of water up to 1 μm radius were determined. Simulations were performed for AuNP radii ranging from 2.5 nm to 20 nm radius, different cluster sizes and densities. The results show an increase of the energy deposit in the vicinity of the AuNP up to 150 nm. This effect nearly vanishes for distances up to one micron. For the case of AuNP clusters and the same activity, the enhancement of the energy deposit increases with the relative gold mass percentage and therefore can be adjusted by changing AuNP radius or clustering behaviour.
Dose enhancement by gold nanoparticles (AuNP) was shown to increase the biological effectiveness of radiation damage in biomolecules and tissue. Most of the current studies focus on external beam therapy on combination with AuNP. Here we present a Monte-Carlo study (Geant4) to characterise radioactive AuNP. Radioactive ¹⁹⁸Au emits beta and gamma rays and is considered for applications with solid tumours. To effectively apply ¹⁹⁸AuNP their energy deposit characteristics have to be determined in terms of intrinsic and extrinsic properties e.g. AuNP diameter, AuNP density, and their clustering behaviour. After each decay process, the energy deposit, inelastic scattering events, kinetic energy spectrum of secondary particles within the AuNP themselves and in a spherical target volume of water up to 1 μm radius were determined. Simulations were performed for AuNP radii ranging from 2.5 nm to 20 nm radius, different cluster sizes and densities. The results show an increase of the energy deposit in the vicinity of the AuNP up to 150 nm. This effect nearly vanishes for distances up to one micron. For the case of AuNP clusters and the same activity, the enhancement of the energy deposit increases with the relative gold mass percentage and therefore can be adjusted by changing AuNP radius or clustering behaviour.
Electron backscatter diffraction (EBSD) is a technique to obtain microcrystallographic information from materials by collecting large-angle Kikuchi patterns in the scanning electron microscope (SEM). An important fundamental question concerns the scattering-angle dependent electron energy distribution, which is relevant for the formation of the Kikuchi diffraction patterns. Here we review the existing experimental data and explore the effective energy spectrum that is operative in the generation of backscatter Kikuchi patterns from silicon. We use a full pattern comparison of experimental data with dynamical electron diffraction simulations. Our energy-dependent cross-correlation based pattern matching approach establishes improved constraints on the effective Kikuchi pattern energy spectrum, which is relevant for high-resolution EBSD pattern simulations and their applications.
Virtual CT acquisition and reconstruction of complex and noisy scanning trajectories in aRTist
(2019)
In modern CT imaging, simulation has become an important tool to minimize cost- and time-intensive measurements. It is increasingly used to optimize techniques for complex applications, to support the preparation of written procedures, and for educational purposes. We extended the CT simulation software ‘aRTist’ with a module to set-up arbitrary trajectories including disturbing influences during the scan. Moreover, such geometric deviations can be compensated by the internal reconstruction tool.
Simulation becomes more and more important in modern CT imaging. It is increasingly used to optimize techniques for complex applications, to support the preparation of written procedures, and for educational purposes. The radiographic simulator aRTist is a modelling tool which simulates X-ray imaging using a hybrid analytical and Monte Carlo method to efficiently model the radiation transport. In addition to the relevant physical effects such as absorption, scattering and fluorescence, simplified fast models are employed to describe the characteristics of the X-ray source and the detector. aRTist is well equipped to model realistic X-ray imaging setups due to the ability to load exported CAD object descriptions. A simple CT scan module is contained in aRTist which allows the simulation of standard (circular cone beam) scanning trajectories.
TomoSynth is a module for aRTist which allows to set up more complex scanning trajectories by attaching geometrical modification functions to the objects in the radiographic scene. In this way, advanced scanning modes can be realized, for instance helical CT as an overlay of a rotation and a linear motion, or laminography as a motion of the source point. In addition to deterministic motion, also random variations can be introduced. By combining random variations with deterministic motion, non-ideal (realistic) CT scan geometries can be simulated, e.g. focal spot drift and mechanical instability of the axis of rotation. The TomoSynth module conveniently allows to construct these scenarios in a graphical interface and provides a preview before starting the (potentially long running) batch job. Therefore, deviations from ideal CT scan trajectories can be easily adjusted which is a necessary step towards uncertainty determination from simulation.
The inspection of complex-shaped components, such as those enabled by additive manufacturing, is a major challenge in industrial quality assurance. A frequently adopted approach to volumetric non-destructive evaluation is X-ray computed tomography, but this has major drawbacks. Two-dimensional radiography can overcome some of these problems, but does not generally provide an inspection that is as capable.
Moreover, designing a detailed inspection for a complex-shaped component is a labour-intensive task, requiring significant expert input. In response, a computational framework for optimizing the data acquisition for an image-based inspection modality has been devised. The initial objective is to advance the capabilities of radiography, but the algorithm is, in principle, also applicable to alternative types of imaging. The algorithm exploits available prior
information about the inspection and simulations of the inspection modality to allow the Determination of the optimal inspection configuration, including specifically component poses with respect to the imaging system. As an intermediate output, spatial maps of inspection performance are computed, for understanding spatially varying limits of detection. Key areas of innovation concern the defect detectability evaluation for arbitrarily complex indications and the creation of an application-specific optimization algorithm. Initial trials of the algorithm are presented, with good results.
This paper describes a theoretical model to simulate the effects of a sloshing cargo on the safety performance of a vehicle that performs a braking-in-a-turn maneuver when travels at a partial fill level. The fundamental assumption of the model consists of the superposition of the effects of two simplified mechanical-analogy models that represent a liquid cargo on a vehicle, including one for the roll motion and another one for the pitch motion. The distinctive characteristics of the mechanical models, however, is that they are based upon a validated formulation to establish the properties of the pendulum (length).
The results suggest a small effect of the sloshing cargo on the braking efficiency of the cargo, while the load transfer is moderately affected. However, such results should be put into a perspective, according to which such small variations can represent the avoidance of a rear-end crash or a rollover. In this respect, a specialized ABS system could be considered to improve the performance of such kind of vehicles when performing such maneuvers.
Validation of the proposed methodology should be performed as a continuation of this research effort.
Minimally invasive injection of calcium phosphate cement into bone defects in aged sheep vertebrae has been used as a model for the treatment of osteoporotic vertebral fractures. One of the therapeutic criteria is a compression test of non-treated or treated vertebral bodies. In the present study, an in situ compression test with a stepwise load increase was performed with small spongiosa cylinders from the vertebrae under continuous monitoring by μCT. This allows localization of bone cracks and the visualization of correct placement and form of the bone cylinder. In addition, the effects of an uneven load distribution on the sample due to an irregular shape and a subsequent underperformance of the test sample can be excluded by controlling its shape under increasing load. There was a good agreement between the measured data and those obtained by simulated load-dependent transformation on the basis of a digital volume correlation between consecutive compression tests on the bone surface under the assumption of homogeneous bone material. Mechanic simulation was executed by directly using structural voxel data, resulting in maps of Von Mise stresses and predicted displacements.
Influence of impact angle and real target properties on drop test results of cubic containers
(2017)
Drop test scenarios with cubic containers without impact limiters at interim storage sites or in a final repository have been investigated by numerical simulations. An ideally flat drop is impossible to conduct as a free fall of a container even under laboratory conditions. Dynamic stresses and strains inside the container structure are sensitive to the impact angle. Even very small impact angles cause remarkable changes in the experimental or numerical results when a flat bottom or wall of a container hits a flat target. For drop tests with transport packages the International Atomic Energy Agency (IAEA) regulations define an essentially unyielding target. In contrast, potential accident scenarios for storage containers are derived from site-specific safety analyses or acceptance criteria in Germany. Each interim storage site or repository has a yielding or so-called real target with individual structural and material properties. The real target acts as a kind of impact limiter. A more conservative container design is required if the impact limiting effect of the target is not considered.
Influence of impact angle and real target properties on drop test results of cubic containers
(2017)
Drop test scenarios with cubic containers without impact limiters at interim storage sites or in a final repository have been investigated by numerical simulations. An ideally flat drop is impossible to conduct as a free fall of a container even under laboratory conditions. Dynamic stresses and strains inside the container structure are sensitive to the impact angle. Even very small impact angles cause remarkable changes in the experimental or numerical results when a flat bottom or wall of a container hits a flat target. For drop tests with transport packages the International Atomic Energy Agency (IAEA) regulations define an essentially unyielding target. In contrast, potential accident scenarios for storage containers are derived from site-specific safety analyses or acceptance criteria in Germany. Each interim storage site or repository has a yielding or so-called real target with individual structural and material properties. The real target acts as a kind of impact limiter. A more conservative container design is required if the impact limiting effect of the target is not considered.
Ellipsometry is a useful tool for studying the optical properties of thin films such as photovoltaic devices. We employ Müller matrix ellipsometry to study the thin film photovoltaic material copper indium gallium selenide Cu(In,Ga) Se2 (CIGS), a commercially relevant material with high energy conversion efficiency. Confocal microscopy reveals an rms roughness of 68 nm, which greatly affects the ellipsometry data. Rayleigh-Rice theory is employed to account for the optical properties of the surface roughness in the ellipsometry experiment, and a library search method is used to compare Müller parameters calculated for various CIGS compositions, to the measured data. The Müller parameters calculated with the Rayleigh-Rice model are found to correspond well with the measured data, and a surface roughness of 37nm and a correlation length of 125nm are extracted.
Industrial radiography or Radiographic Testing (RT) is a method of non-destructive testing where many types of manufactured components can be examined to verify the internal structure and integrity of the specimen. The computer program aRTist can generate synthetic radiographs from a virtual RT test set-up. In the field of industrial radiology simulation is used, e.g. to optimize techniques for complex applications, to support the preparation of written procedures, and for education purposes.
The simulator aRTist combines analytical and Monte Carlo methods to efficiently model the radiation transport. The program comes with a graphical user interface written in Tcl/Tk. In combination of Tcl/Tk and the 3D capabilities of the visualization toolkit (VTK) a practical and convenient simulator has been realized. This will be illustrated by discussing application scenarios of classical radiography, X-ray computer tomography, and X-ray backscatter imaging. Additionally, some insight to the software implementation of the simulator will be given.
The aim of this research is to characterize a surface that has experienced low wear on asperities. The procedure used is similar to an Abbott-Firestone approach and based on functional bearing of projected area, surface area and material volume. Surface features extracted from surface height maps provide more comprehensive information about topography changes due to wear. Thus, they were used to detect low wear volumes on the top of asperities.
The aim of this research is to characterize a surface that has experienced low wear on asperities. The procedure used is similar to an Abbott-Firestone approach and based on functional bearing of projected area, surface area and material volume. Surface features extracted from surface height maps provide more comprehensive information about topography changes due to wear. Thus, they were used to detect low wear volumes on the top of asperities.
The cause and type of solid particle erosion varies across different industries and locations in plants, for instance the particles could be volcanic ash in aero-engines, fly ash in boilers, exfoliated scale in steam turbines or mineral matter in oil excavation. In all cases the durability of materials can be improved through better surface engineering and coatings, but the development of these is restricted also due to lack of generic models. In this respect, the simulation of a single impact with finite element methods using 100.000 knots would take about 15 minutes. In order to simulate an entire particle erosion experiment, up to one billion of such impacts would have to be considered. In order to simulate an entire particle erosion experiment, the current work presents an alternative approach capable of calculating about half a billion impacts on a substrate in less than six hours on a standard PC. The predictions of the simulation will be compared to a steel sample at 600°C eroded by aluminum oxide particles with a velocity around 210 m/s.
The cause and type of solid particle erosion varies across different industries and locations in plants, for instance the particles could be volcanic ash in aero-engines, fly ash in boilers, exfoliated scale in steam turbines or mineral matter in oil excavation. In all cases the durability of materials can be improved through better surface engineering and coatings, but the development of these is restricted also due to lack of generic models. In this respect, the simulation of a single impact with finite element methods using 100.000 knots would take about 15 minutes. In order to simulate an entire particle erosion experiment, up to one billion of such impacts would have to be considered. In order to simulate an entire particle erosion experiment, the current work presents an alternative approach capable of calculating about half a billion impacts on a substrate in less than six hours on a standard PC. The predictions of the simulation will be compared to a steel sample at 600°C eroded by aluminum oxide particles with a velocity around 210 m/s.
Due to delays in the siting procedure to establish a deep geological repository for spent nuclear fuel and high level radioactive waste as well as in construction of the already licensed Konrad repository for low and intermediate level radioactive waste, extended periods of interim storage become more relevant in Germany. BAM is involved in most of the cask licensing procedures and especially responsible for the evaluation of cask-related long-term safety issues.
The long-term performance of elastomer seals for lid systems of transport and storage casks, whether used as auxiliary seals in spent fuel casks or as primary seals for low and intermediate level waste packages, is an important issue in this context. The polymeric structure of these seals causes a complex mechanical behavior with time-dependent sealing force reduction.
The results of a comprehensive purpose-designed test program consisting of basic compression and tension tests as well as relaxation tests on unaged specimens of representative types of elastomers (fluorocarbon rubber (FKM) and ethylene propylene diene rubber (EPDM)) at different temperatures and strain rates are presented. They were used to identify the constitutive behavior and to obtain parameters for finite element material models provided by the computer code ABAQUS®. After estimating the influence of uncertainties such as Poisson’s ratio and friction coefficient by sensitivity analyses, the chosen parameters had to prove their suitability for the finite element simulation of the specimen tests themselves.
Based on this preliminary work the simulation of a specific laboratory test configuration containing a typical elastomer seal with circular cross section is presented. The chosen finite element material model and the implemented parameters had to show that they are able to represent not only the specimen behavior under predominantly uniaxial load but also the more complex stress states in real components. Deviations between the measured and calculated results are pointed out and discussed.
For the consideration of long-term effects in the simulation of elastomer behavior, test results of aged specimens are needed. First information about a new test program, started recently and planned to provide these data, are given.
Due to delays in the siting procedure to establish a deep geological repository for spent nuclear fuel and high level radioactive waste as well as in construction of the already licensed Konrad repository for low and intermediate level radioactive waste, extended periods of interim storage become more relevant in Germany. BAM is involved in most of the cask licensing procedures and especially responsible for the evaluation of cask-related long-term safety issues.
The long-term performance of elastomer seals for lid systems of transport and storage casks, whether used as auxiliary seals in spent fuel casks or as primary seals for low and intermediate level waste packages, is an important issue in this context. The polymeric structure of these seals causes a complex mechanical behavior with time-dependent sealing force reduction.
The results of a comprehensive purpose-designed test program consisting of basic compression and tension tests as well as relaxation tests on unaged specimens of representative types of elastomers (fluorocarbon rubber (FKM) and ethylene propylene diene rubber (EPDM)) at different temperatures and strain rates are presented. They were used to identify the constitutive behavior and to obtain parameters for finite element material models provided by the computer code ABAQUS®. After estimating the influence of uncertainties such as Poisson’s ratio and friction coefficient by sensitivity analyses, the chosen parameters had to prove their suitability for the finite element simulation of the specimen tests themselves.
Based on this preliminary work the simulation of a specific laboratory test configuration containing a typical elastomer seal with circular cross section is presented. The chosen finite element material model and the implemented parameters had to show that they are able to represent not only the specimen behavior under predominantly uniaxial load but also the more complex stress states in real components. Deviations between the measured and calculated results are pointed out and discussed.
For the consideration of long-term effects in the simulation of elastomer behavior, test results of aged specimens are needed. First information about a new test program, started recently and planned to provide these data, are given.
Matrix phased array probes become more and more prominent to be used in industrial applications. The main drawbacks, using probes incorporating a very large number of transducer elements, are the needs for an appropriate cabling and an ultrasonic device offering many parallel channels.
Matrix arrays designed for extended functionality feature at least 64 or more elements. Typical arrangements are square matrices, e.g. 10 by 10 or 11 by 11 or rectangular matrices, e.g. 8 by 16 or 10 by 12 to fit a 128-channel phased array system. In some phased array systems, the number of simultaneous active elements is limited to a certain number, e.g. 32 or 64. Those setups do not allow to run the probe with all elements active which may cause a significant change in the directivity pattern of the resulting sound beam.
When only a subset of elements is possible to use during a single acquisition, different strategies may be applied to collect enough data for rebuilding the missing information from the echo signal. Omission of certain elements may be one approach, overlay of subsequent shots with different active areas may be another one.
This paper presents the influence of decreased number of active elements on the sound field and their distribution on the array. An example for 16 active elements out of 121 is given in Figure 1. The sound field divergence and its shape basically remain the same, while the sensitivity is reduced and the amplitudes of the speckle-like side lobes increase significantly.
Solutions using subsets with different element activity patterns on matrix arrays and their advantages and disadvantages concerning the sound field are evaluated using semi-analytic simulation tools. Sound field criteria regarding the consequences for NDT test results and the system setup are discussed.
MaUS is an acronym for ”Material und Umweltsimulationen“. Plastics are in the focus of environmental politics due to their long term behaviour and therefore to their persistence. Not only that they appear as visible contaminants in the sea and on the beach, but their unknown behaviour concerning their additives as well as the related transformation products are anxious. Therefore, we wish to establish a certified reference method to provide a method for testing plastics.
Aim of this project is the development of fast motion standard reference methods for testing plastics regarding to their environmental compatibility. To establish these testing methods, we use polystyrene (PS) and polypropylene (PP) with environmental relevant brominated flame retardants, known for their persistent bioaccumulative and toxic (PBT) properties. In case of PS the material contains 1 wt% of 1,2,5,6,9,10-hexabromocyclododecan (HBCD) and in case of PP 0.1 wt% bromodiphenylether (BDE-209), which is known as a substance of very high concern (SVHC). Furthermore, we use polycarbonate (PC), which is still used as material in baby flasks and releases Bisphenol A (BPA), an estrogenic active substance.
As an additional material PTFE is used for its importance as a source for two ubiquitous environmental substances (PFOS and PFOA), whose toxicological effects are still incompletely known.
The focus in this current work is set on the transfer of potential pollutants out of applied materials mentioned above into environmental compartments like water or soil. Here an accelerated aging concept should be developed to shortened time consuming natural processes. For these resulting simulations we use a programmable weathering chamber with dry and wet periods and with high and low temperatures. These programmes run for several weeks and according to a defined sampling schedule we take water samples, run a clean-up procedure by SPE (Molecular imprinted polymers (MiPs) resp. polymer based cartridges (Waters Oasis HLB)) and analyse them by HPLC-UV resp. LC-MS/MS. Of most interest in case of flame retardants are photocatalytic transformation products. Therefore, we conduct a non-target-screening resp. a suspected target-screening by LC-MS/MS and HRMS.
Single and multiple fireballs of di-tert-butyl peroxide are numerically investigated using ANSYS CFX. Calculations contain varying inlet conditions, scale-adaptive shear stress turbulence modeling and one-step combustion reaction on a three-dimensional hexahedral mesh. Time-resolved flame temperatures, sizes and thermal radiation are compared to experimental results. There, fireballs were generated by fire engulfment of steel drums containing 200 l substance. After a vigorous burning, the remaining peroxide forms single and multiple fireballs involving 10 % to 20 % of the initial amount. The comparison of all simulations and two selected experiments show the special numerical treatment required for organic peroxides. Finally, the numerical predictions of irradiance in 30 m distance to the fire show a good agreement for both experiments. This proves the use of CFD as an appropriate method for thermal hazard assessment and the prediction of safety distances for organic peroxide fireballs.
To simulate a full fire engulfment during transportation or storage a closed removable head steel drum filled with 200 l Di-tert-butyl peroxide (DTBP) is subjected to a wood fire. Due to the enormous heat flux and the exothermic self-decomposition large flames arise and finally multiple fireballs occur. The fireballs consume up to 20 % of the total mass (20 % equals to 31 kg). They are characterized by high surface emissive power and large flames associated with high thermal radiation causing spontaneous ignition of objects in the surrounding. The measured sizes of the DTBP fireballs are smaller compared to the results of the general equations for hydrocarbon fireballs. Because these equations are recommended by the Health and Safety Executive (UK) to be applicable for organic peroxides explicit comparisons of DTBP with LPG, diesel and gasoline concerning the characteristics of fireballs are carried out. Also the burning time is compared and confirms a faster combustion of the peroxide. Moreover, the development of size and emissive power for DTBP and diesel fireballs are compared in a normalized graph. The results provide the assumption that new empirical models are required to be developed for hazard assessment of organic peroxide fireballs.
To simulate a full fire engulfment during transportation or storage a closed removable head steel drum filled with 200 l Di-tert-butyl peroxide (DTBP) is subjected to a wood fire. Due to the enormous heat flux and the exothermic self-decomposition large flames arise and finally multiple fireballs occur. The fireballs consume up to 20 % of the total mass (20 % equals to 31 kg). They are characterized by high surface emissive power and large flames associated with high thermal radiation causing spontaneous ignition of objects in the surrounding. The measured sizes of the DTBP fireballs are smaller compared to the results of the general equations for hydrocarbon fireballs. Because these equations are recommended by the Health and Safety Executive (UK) to be applicable for organic peroxides explicit comparisons of DTBP with LPG, diesel and gasoline concerning the characteristics of fireballs are carried out. Also the burning time is compared and confirms a faster combustion of the peroxide. Moreover, the development of size and emissive power for DTBP and diesel fireballs are compared in a normalized graph. The results provide the assumption that new empirical models are required to be developed for hazard assessment of organic peroxide fireballs.
Organic peroxides (OP) are thermally unstable and burn rapidly due to exothermic self-decomposition capabilities. Since fireballs can be formed under certain worst case conditions the understanding of burning phenomena and radiation characteristics need to be improved to prevent damage of humans and infrastructure. An appropriate method for real-scale Evaluation can be the use of CFD simulations with the objective of reducing time-consuming and costly outdoor experiments.
Elastic wave propagation of ultrasound in bituminous road surfaces – simulations and measurements
(2015)
Maintenance costs of road infrastructure are increasing steadily. Adverse environmental impacts on infrastructure get more and more important as well. Therefore, it is important to determine how limited financial resources can be directed with an optimum pay-out. The present study takes first steps towards the usage of low-frequency ultrasound as a tool to evaluate the road condition.
In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight into the electronic structure of the system as well as useful structural information. In this work, we apply NEXAFS to two kinds of imidazolium based ionic liquids ([CnC1im]+ [NTf2]− and [C4C1im]+ [I]−). A combination of measurements and quantum chemical calculations of C K and N K NEXAFS resonances is presented. The simulations, based on the transition potential density functional theory method (TP-DFT), reproduce all characteristic features observed by the experiment. Further, a detailed assignment of resonance features to excitation centers leads to a consistent interpretation of the spectra.
The program PowderCell is a crystallographic tool for visualization of Crystal structures. However, it offers also non-conventional features like the fulautomatical generation of subgroups or the consideration of non-standard settings of space-group types. On the one Hand the program is very useful for non-crystallographers who like to get an impression of the atomic arrangement within the unit cell. But also for crystallographers it is recommendable because it contains a lot of additional information which can be extracted and used like data given in the International Tables for Crystallography, Vol. A. However, the most important advantage of the program is the simultaneous calculation of the X-ray or neutron diffraction powder patterns for a mixture of up to 10 crystalline phases. Between more than 7 different characteristic radiations can be chosen and their influence on the resulting powder pattern can be studied. Furthermore, experimental diffractograms can be analysed using a refinement procedure. The implemented LeBail-algorithm allows the investigation of unknown phases. In combination with the refinement algorithm an interface to Shelx offers the possibility for a step by step ab initio structure analysis. Certainly, the user-friendly shell is one reason that especially users who are not so familar with space-group symmetry, crystal structure data or diffractometry use this powerful tool for the solution of scientific or analytical problems as well as in teaching.
Computational Advances
(2014)
For decades, the low-strain impact integrity testing using a hammer blow is well established as a method of quality assurance for various pile types. However, this method has its limitations. Our research and development focuses on improving the excitation signal using a shaker system in contrast to the standard hammer method. Another approach is to increase the amount of sensors used during testing. The purpose is to identify the direction of wave propagation which gives advantages under difficult conditions, such as piles below structures.
Pile integrity testing (PIT) using a shaker system was performed on two 11 m long piles of 90 cm in diameter. While one pile was intact, the other one showed a flaw at approx. 3.5 m below pile top, which was confirmed by standard PIT in 2012. A logarithmic sweep between 500 Hz and 1 KHz of 0.1 s was used as the input signal, being vertically injected into the pile. Prior to that, simulations on similar pile geometries showed that the depth of the pile toe as well as flaws within the pile can be extracted by applying regularized deconvolution. The result is the impulse response in the time domain.
The application of deconvolution on the measured signals shows that it is possible to identify the pile length but it is more difficult to clearly extract the flaw’s position in the pile. Additional digital signal processing techniques and the improvement of the regularized deconvolution method as well as the experimental setup need to be investigated.
Another way to improve the PIT method is to use a multichannel sensor arrangement. By arranging several accelerometers vertically along the accessible part of the pile shaft, it is possible to distinguish between downward and upward traveling waves. Furthermore, it is possible to estimate the unknown wave speed, which gives the possibility of more accurate pile length calculations. The method was evaluated successfully during a measurement campaign of a slab foundation with subjacent piles. In 20 of 28 cases the pile length could be detected accurately.
Introduction to PowderCell
(2015)
The kinetic energy of keV electrons backscattered from a rutile (TiO2) surface depends measurably on the mass of the scattering atom. This makes it possible to determine separately the angular distribution of electrons backscattered elastically from either Ti or O. Diffraction effects of these backscattered electrons inside the rutile crystal lead to the formation of Kikuchi patterns. The element-resolved Kikuchi patterns of Ti and O differ characteristically, but each can be described fairly well in terms of the dynamical theory of diffraction. Qualitatively, much of the differences can be understood by considering the relative arrangement of the Ti and O atoms with respect to planes defined by the crystal lattice.
High-power laser beam welding became new stimuli within the last 10 years due to the availability of a new generation of high brightness multi kilowatt solid state lasers. In the welding research new approaches have been developed to establish reliable and praxis oriented welding processes meeting the demands of modern industrial applications during this time. The paper focuses on some of the current scientific and technological aspects in this research field like hybrid laser arc welding, simulation techniques, utilization of electromagnetic fields or reduced pressure environment for laser beam welding processes, which contributed to the further development of this technology or will play a crucial role in its further industrial implementation.
The paper addresses numerical modelling of fresh self-compacting concrete. In the previous studies, a numerical tool for casting prediction is built based on the assumption that fresh concrete behaves as a yield-stress fluid and treating zones with rebars as porous media. The present contribution discusses the determination of material parameters, which are required as an input for numerical simulations of casting processes.
Ray tracing boudary value problems: simulation and SAFT reconstruction for ultrasonic testing
(2016)
The application of advanced imaging techniques for the ultrasonic inspection of inhomogeneous anisotropic materials like austenitic and dissimilar welds requires information about acoustic wave propagation through the material, in particular travel times between two points in the material. Forward ray tracing is a popular approach to determine traveling paths and arrival times but is ill suited for inverse problems since a large number of rays have to be computed in order to arrive at prescribed end points. In this contribution we discuss boundary value problems for acoustic rays, where the ray path between two given points is determined by solving the eikonal equation. The implementation of such a two point boundary value ray tracer for sound field simulations through an austenitic weld is described and its efficiency as well as the obtained results are compared to those of a forward ray tracer. The results are validated by comparison with experimental results and commercially available UT simulation tools. As an application, we discuss an implementation of the method for SAFT (Synthetic Aperture Focusing Technique) reconstruction. The ray tracer calculates the required travel time through the anisotropic columnar grain structure of the austenitic weld. There, the formulation of ray tracing as a boundary value problem allows a straightforward derivation of the ray path from a given transducer position to any pixel in the reconstruction area and reduces the computational cost considerably.
Carrying out dimensional measurements by CT means assessing coordinates in space. CT must therefore be treated as a coordinate measuring technique similar to optical or tactile Coordinate Measuring Machines (CMMs). The well-established standards and guidelines for the acceptance- and verificationtesting of CMMs require the use of calibrated reference standards to achieve measurement machine characteristics.
Hence, transferring these concepts from coordinate metrology to CT, a dedicated CT-specific reference standard was designed, manufactured and calibrated using a tactile CMM. For comparison purposes, a CAD model was created by reverse engineering using the calibration data. The calibrated model was fed into a virtual CT and the measurement process was simulated. The reference standard was measured by micro-CT.
By comparing the characteristics of the measurement output of CT and the output gained from simulation, the influences of measurement artefacts can be judged, for the first time, in analogy to existing Guidelines of coordinate metrology.
Ray tracing boundary value problems: simulation and SAFT reconstruction for ultrasonic testing
(2016)
The application of advanced imaging techniques for the ultrasonic inspection of inhomogeneous anisotropic materials like austenitic and dissimilar welds requires information about acoustic wave Propagation through the material, in particular travel times between two Points in the material. Forward ray tracing is a popular approach to determine traveling paths and arrival times but is ill suited for inverse problems since a large number of rays have to be computed in order to arrive at prescribed end points.
In this contribution we discuss boundary value problems for acoustic rays, where the ray path between two given points is determined by solving the Eikonal equation. The implementation of such a two Point boundary value ray tracer for sound field simulations through an austenitic weld is described and its efficiency as well as the obtained results are compared to those of a forward ray tracer. The results are validated by comparison with experimental results and commercially available UT simulation tools.
As an application, we discuss an implementation of the method for SAFT (Synthetic Aperture Focusing Technique) reconstruction. The ray tracer calculates the required travel time through the anisotropic columnar grain structure of the austenitic weld. There, the formulation of ray tracing as a boundary value Problem allows a straightforward derivation of the ray path from a given transducer Position to any pixel in the reconstruction area and reduces the computational cost considerably.