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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).
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.
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 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.
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.
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.
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.