TY - JOUR A1 - Li, M. A1 - Schlaich, C. A1 - Kulka, M. W. A1 - Donskyi, Ievgen A1 - Schwerdtle, T. A1 - Unger, Wolfgang A1 - Haag, R. T1 - Mussel-inspired coatings with tunable wettability, for enhanced antibacterial efficiency and reduced bacterial adhesion N2 - Over the last few decades, there has been a tremendous increase in research on antibacterial surface coatings as an alternative strategy against bacterial infections. Although there are several examples of effective strategies to prevent bacterial adhesion, the effect of the wetting properties on the coating was rarely considered as a crucial factor. Here we report an in-depth study on the effect of extreme wettability on the antibacterial efficiency of a silver nanoparticles (AgNPs)-based coating. By Controlling surface polymerization of mussel-inspired dendritic polyglycerol (MI-dPG) and post-functionalization, surfaces with wetting properties ranging from superhydrophilic to superhydrophobic were fabricated. Subsequently, AgNPs were embedded into the coatings by applying in situ reduction using the free catechols-moieties present in the MI-dPG coating. The resulting polymer coatings exhibited excellent antibacterial ability against planktonic Escherichia coli (E. coli) DH5a and Staphylococcus aureus (S. aureus) SH1000. The antibacterial efficiency of the coatings was analyzed by using inductively coupled plasma mass spectrometry (ICP-MS) and bacterial viability tests. Furthermore, the Antifouling properties of the coatings in relation to the antibacterial properties were evaluated. KW - Antibacterial surface coatings KW - Silver nanoparticles KW - XPS KW - Mussel-inspired dendritic polyglycerol (MI-dPG) PY - 2019 DO - https://doi.org/10.1039/c9tb00534j SN - 2050-750X SN - 2050-7518 VL - 7 IS - 21 SP - 3438 EP - 3445 PB - The Royal Society of Chemistry AN - OPUS4-48520 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Donskyi, Ievgen A1 - Azab, W. A1 - Cuellar-Camach, J.L. A1 - Guday, G. A1 - Lippitz, Andreas A1 - Unger, Wolfgang A1 - Osterrieder, K. A1 - Adeli, M. A1 - Haag, R. T1 - Functionalized nanographene sheets with high antiviral activity through synergistic electrostatic and hydrophobic interactions N2 - As resistance to traditional drugs emerges for treatment of Virus infections, the need for new methods for virus inhibition increases. Graphene derivatives with large surface areas have shown strong activity against different viruses. However, the inability of current synthetic protocols to accurately manipulate the structure of graphene sheets in order to control their antiviral activity remains a major challenge. In this work, a series of graphene derivatives with defined polyglycerol sulfate and fatty amine functionalities have been synthesized and their interactions with herpes simplex Virus type 1 (HSV-1) are investigated. While electrostatic interactions between polyglycerol sulfate and virus particles trigger the binding of graphene to virus, alkyl chains induce a high antiviral activity by secondary hydrophobic interactions. Among graphene sheets with a broad range of alkyl chains, (C3–C18), the C12-functionalized sheets showed the highest antiviral activity, indicating the optimum synergistic effect between electrostatic and hydrophobic interactions, but this derivative was toxic against the Vero cell line. In contrast, sheets functionalized with C6- and C9-alkyl chains showed low toxicity against Vero cells and a synergistic Inhibition of HSV-1. This study shows that antiviral agents against HSV-1 can be obtained by controlled and stepwise functionalization of graphene sheets and may be developed into antiviral agents for future biomedical applications. KW - Functionalized nanographene KW - X-ray Photoelectron Spectroscopy (XPS) KW - NEXAFS KW - Antiviral activity PY - 2019 DO - https://doi.org/10.1039/c9nr05273a SN - 2040-3364 VL - 11 IS - 34 SP - 15804 EP - 15809 PB - The Royal Society of Chemistry AN - OPUS4-48807 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Unger, Jörg F. A1 - Robens-Radermacher, Annika T1 - Combination of model reduction and adaptive subset simulation for structural reliability problems N2 - 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. T2 - UNCECOMP 3rd International Conference on Uncertainty Quantification in Computational Sciences and Engineering CY - Crete, Greece DA - 26.06.2019 KW - Model reduction KW - Reliability analysis KW - Simulation KW - Finite Elemente Method (FEM) KW - Proper Generalized Decomposition (PGD) PY - 2019 AN - OPUS4-48479 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Robens-Radermacher, Annika A1 - Unger, Jörg F. T1 - Efficient reliability analysis coupling important sampling using adaptive subset simulation and PGD model reduction N2 - The key point of structural reliability analysis is the estimation of the failure probability (Pf), typically a rare event. This probability is defined as the integral over the failure domain which is given by a limit state function. Usually, this function is only implicit given by an underlying finite element simulation of the structure. It is generally not possible to solve the integral for Pf analytically. For that reason, simulation-based methods as well as methods based on surrogate modeling (or Response surface methods) has been developed. Nevertheless, these variance reducing methods still require a few thousand calculations of the underlying finite element model, making reliability Analysis computationally expensive for real applications. T2 - GAMM - Gesellschaft für Angewandte Mathematik und Mechanik e.V. CY - Vienna, Austria DA - 18.02.2019 KW - PGD model reduction PY - 2019 AN - OPUS4-48628 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Persson, K. A1 - Johansson Salazar-Sandoval, E. A1 - Ernstsson, M. A1 - Sundin, M. A1 - Wachtendorf, Volker A1 - Kunz, Valentin A1 - Unger, Wolfgang T1 - The EC4SafeNano Project - and the case study of Surface Chemical Transformations of Nano-TiO2 Samples upon Weathering N2 - A central challenge to ensure the sustainable production and use of nanotechnologies is to understand and effectively control the risks along the industrial innovation value chain. Knowledge about nanotechnology processes and nanosafety issues (hazards, fate, risk...) is growing rapidly but the effective use of this knowledge for risk management by market actors is lagging behind. EC4SafeNano (European Centre for Risk Management and Safe Innovation in Nanomaterials and Nanotechnologies) promotes a harmonized vision of expertise in risk assessment and management for the public and private sectors to enable the safe development and commercialization of nanotechnology. EC4SafeNano is operated together by major European risk institutes with the support of numerous associated partners, gathering all stakeholders involved in Nanomaterials and Nanotechnologies (regulators, industry, society, research, service providers...). In a case study the surface chemical transformations upon 2 different ageing procedures (long-term UV irradiation or swimming pool water) of a representative set of titanium dioxide nanoparticles has been investigated. The materials have been analyzed by various analytical techniques. Each method addresses different aspects of the complex endpoint surface chemistry. The multi technique approach allows evaluation of the capabilities and limitations of the applied methods regarding their suitability to address the endpoint surface chemistry and their sensitivity to identify even small surface chemical transformations. Results: - To obtain a comprehensive picture, it is insufficient to concentrate on a single analysis technique. - By using time-of-flight secondary ion mass spectrometry (ToF-SIMS) in combination with principal component analysis (PCA) it was possible to identify even subtle changes in the surface chemistry of the investigated materials. - A general trend that was observed for the UV-aged samples is the decrease of organic material on the nanomaterial surface. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 723623. T2 - FormulaX/NanoFormulation 2019 CY - Manchester, England, United Kingdom DA - 24.06.2019 KW - TiO2 nanoparticle KW - Surface Chemical Transformation KW - UV Weathering KW - SIMS KW - XPS KW - IR spectroscopy KW - EC4SafeNano PY - 2019 UR - https://www.formulation.org.uk/images/stories/FormulaX/Posters/P-14.pdf AN - OPUS4-48912 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Coelho Lima, Isabela A1 - Unger, Jörg F. T1 - Identification of model deficiencies in model parameter calibration N2 - Accurate and reliable assessment of transportation infrastructures (e.g. bridges) are crucial for ensuring public safety. Simulation-based engineering analyses can be used to assess and predict the health state of structures. Although some of the structural parameters necessary for such simulations cannot be directly measured, they can be inferred from Non-Destructive Testing data, in a typical inverse problem formulation. However, any prediction based on engineering models will never be an exact representation of reality, since many sources of uncertainties can be present: poor physical representation of the problem (model bias); measurement errors; uncertainty on inferred parameters; etc. Uncertainty quantification is, therefore, of utmost importance to ensure reliability of any decision based on the simulations. This paper investigates the application of the Modular Bayesian framework to perform structural parameter calibration while estimating a function for the model bias. The data for tests comes from an experimental setup and is represented as a combination of a physics-based model, a model bias term and an additive measurement error (considered to be known). In this approach, the inference problem is divided into 3 modules: the first and the second estimate the optimal hyper-parameters of Gaussian Processes (GP) to replace the physics-based and the model bias term, respectively; the third computes the posterior distribution of the structural parameters of interest, taking into account the GPs from the previous modules. By computing a bias-correction function and calibrating the parameters, the modular framework aims at improving the accuracy of the predictions. T2 - UNCECOMP 2019 CY - Crete, Greece DA - 24.06.2019 KW - Model Bias KW - Uncertainty quantification KW - Modular Bayesian KW - Structural Model Calibration PY - 2019 AN - OPUS4-48575 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pohl, Christoph A1 - Unger, Jörg F. T1 - Pore water state in heated concrete N2 - Spalling of concrete structures is a serious issue for their safety. A better understanding of the pore water distribution and state during a fire is a prerequisite for numerical approaches to such problems. Temperature-driven water transport in concrete consists of multiple phenomena, such as convection, diffusion, adsorption and dehydration. Distinguishing the different influences experimentally is difficult because typically they cannot be disentangled. A common experimental setup approximates a one-dimensional flow, and places temperature and pressure gauges along the propagation direction. For direct information about the water content inside a sample, methods such as NMR or neuron radiography are necessary. A multiphase model for the flow in porous media is presented, with dehydration and changes in the pore size distribution taken into consideration. NMR measurements for temperature-driven flow have been performed. The numerical and experimental results are compared for water transport at temperatures below the critical point. Since both the finite-element model and the experiment allow the distinction between adsorbed, capillary and bulk water, a more fine-grained view of the pore water state is obtained. T2 - CM4P - Computational methods in multi-scale, multi-uncertainty and multi-physics problems CY - Porto, Portugal DA - 15.07.2019 KW - Spalling KW - Porous media KW - Multiphase flow KW - Finite element method PY - 2019 AN - OPUS4-48707 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - An, Biwen Annie A1 - Shen, Y. A1 - Voordouw, J. A1 - Voordouw, G. ED - Dumas, C. T1 - Halophilic Methylotrophic Methanogens May Contribute to the High Ammonium Concentrations Found in Shale Oil and Shale Gas Reservoirs N2 - Flow-back and produced waters from shale gas and shale oil fields contain high ammonium, which can be formed by methanogenic degradation of methylamines into methane and ammonium. Methylamines are added to fracturing fluid to prevent clay swelling or can originate from metabolism of the osmolyte triglycinebetaine (GB). We analyzed field samples from a shale gas reservoir in the Duvernay Formation and from a shale oil reservoir in the Bakken formation in Canada to determine the origin of high ammonium. Fresh waters used to make fracturing fluid, early flow-back waters, and late flow back waters from the shale gas reservoir had increasing salinity of 0.01, 0.58, and 2.66 Meq of NaCl, respectively. Microbial community analyses reflected this fresh water to saline transition with halophilic taxa including Halomonas, Halanaerobium, and Methanohalophilus being increasingly present. Early and late flow-back waters had high ammonium concentrations of 32 and 15 mM, respectively. Such high concentrations had also been found in the Bakken produced waters. Enrichment cultures of Bakken produced waters in medium containing mono, di-, or trimethylamine, or triglycinebetaine (GB) converted these substrates into ammonium (up to 20 mM) and methane. The methylotrophic methanogen Methanohalophilus, which uses methylamines for its energy metabolism and uses GB as an osmolyte, was a dominant community member in these enrichments. Halanaerobium was also a dominant community member that metabolizes GB into trimethylamine, which is then metabolized further by Methanohalophilus. However, the micromolar concentrations of GB measured in shale reservoirs make them an unlikely source for the 1,000-fold higher ammonium concentrations in flow-back waters. This ammonium either originates directly from the reservoir or is formed from methylamines, which originate from the reservoir, or are added during the hydraulic fracturing process. These methylamines are then converted into ammonium and methane by halophilic methylotrophic methanogens, such as Methanohalophilus, present in flow-back waters. KW - Methanogen KW - Oil and gas industry KW - Shale KW - Halophile KW - Corrosion PY - 2019 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-474982 UR - https://www.frontiersin.org/articles/10.3389/fenrg.2019.00023/full DO - https://doi.org/10.3389/fenrg.2019.00023 VL - 7 SP - Article 23, 1 EP - 13 PB - Frontiers Media CY - Frontiers in Energy Research AN - OPUS4-47498 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -