@article{37711,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>Polarons influence decisively the performance of lithium niobate for optical applications. In this work, the formation of (defect) bound polarons in lithium niobate is studied by ab initio molecular dynamics. The calculations show a broad scatter of polaron formation times. Rising temperature increases the share of trajectories with long formation times, which leads to an overall increase of the average formation time with temperature. However, even at elevated temperatures, the average formation time does not exceed the value of 100 femtoseconds, i.e., a value close to the time measured for free, i.e., self-trapped polarons. Analyzing individual trajectories, it is found that the time required for the structural relaxation of the polarons depends sensitively on the excitation of the lithium niobate high-frequency phonon modes and their phase relation.</jats:p>}},
  author       = {{Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{0947-8396}},
  journal      = {{Applied Physics A}},
  keywords     = {{General Materials Science, General Chemistry}},
  pages        = {{480}},
  publisher    = {{Springer Science and Business Media LLC}},
  title        = {{{Bound polaron formation in lithium niobate from ab initio molecular dynamics}}},
  doi          = {{10.1007/s00339-022-05577-y}},
  volume       = {{128}},
  year         = {{2022}},
}

@article{34224,
  abstract     = {{Crack growth in structures depends on the cyclic loads applied on it, such as mechanical, thermal and contact, as well as residual stresses, etc. To provide an accurate simulation of crack growth in structures, it is of high importance to integrate all kinds of loading situations in the simulations. Adapcrack3D is a simulation program that can accurately predict the propagation of cracks in real structures. However, until now, this three-dimensional program has only considered mechanical loads and static thermal loads. Therefore, the features of Adapcrack3D have been extended by including contact loading in crack growth simulations. The numerical simulation of crack propagation with Adapcrack3D is generally carried out using FE models of structures provided by the user. For simulating models with contact loading situations, Adapcrack3D has been updated to work with FE models containing multiple parts and necessary features such as coupling and surface interactions. Because Adapcrack3D uses the submodel technique for fracture mechanical evaluations, the architecture of the submodel is also modified to simulate models with contact definitions between the crack surfaces. This paper discusses the newly implemented attribute of the program with the help of illustrative examples. The results confirm that the contact simulation in Adapcrack3D is a major step in improving the functionality of the program.}},
  author       = {{Joy, Tintu David and Weiß, Deborah and Schramm, Britta and Kullmer, Gunter}},
  issn         = {{2076-3417}},
  journal      = {{Applied Sciences}},
  keywords     = {{Fluid Flow and Transfer Processes, Computer Science Applications, Process Chemistry and Technology, General Engineering, Instrumentation, General Materials Science}},
  number       = {{15}},
  publisher    = {{MDPI AG}},
  title        = {{{Further Development of 3D Crack Growth Simulation Program to Include Contact Loading Situations}}},
  doi          = {{10.3390/app12157557}},
  volume       = {{12}},
  year         = {{2022}},
}

@article{43155,
  author       = {{Schmolke, Tobias and Meschut, Gerson and Meinderink, Dennis and Rieker, Florian and Grundmeier, Guido}},
  issn         = {{1619-1919}},
  journal      = {{adhäsion KLEBEN &amp; DICHTEN}},
  keywords     = {{Polymers and Plastics, General Chemical Engineering, General Chemistry}},
  number       = {{6}},
  pages        = {{40--43}},
  publisher    = {{Springer Science and Business Media LLC}},
  title        = {{{Untersuchung von Klebverbindungen  für Batteriegehäuse}}},
  doi          = {{10.1007/s35145-022-0596-9}},
  volume       = {{66}},
  year         = {{2022}},
}

@article{37710,
  author       = {{Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}},
  issn         = {{2470-1343}},
  journal      = {{ACS Omega}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{23}},
  pages        = {{19355--19364}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Water/InP(001) from Density Functional Theory}}},
  doi          = {{10.1021/acsomega.2c00948}},
  volume       = {{7}},
  year         = {{2022}},
}

@article{37714,
  author       = {{Karmo, Marsel and Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero and Runge, Erich}},
  issn         = {{2470-1343}},
  journal      = {{ACS Omega}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{6}},
  pages        = {{5064--5068}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen}}},
  doi          = {{10.1021/acsomega.1c06019}},
  volume       = {{7}},
  year         = {{2022}},
}

@article{40423,
  abstract     = {{<jats:p>Lewis-acid doping of organic semiconductors (OSCs) opens up new ways of p-type doping and has recently become of significant interest.</jats:p>}},
  author       = {{Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}},
  issn         = {{2046-2069}},
  journal      = {{RSC Advances}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{22}},
  pages        = {{13999--14006}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids}}},
  doi          = {{10.1039/d2ra02032g}},
  volume       = {{12}},
  year         = {{2022}},
}

@article{40425,
  author       = {{Bathe, Thomas and Dong, Chuan-Ding and Schumacher, Stefan}},
  issn         = {{1089-5639}},
  journal      = {{The Journal of Physical Chemistry A}},
  keywords     = {{Physical and Theoretical Chemistry}},
  number       = {{13}},
  pages        = {{2075--2081}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Microscopic Study of Molecular Double Doping}}},
  doi          = {{10.1021/acs.jpca.1c09179}},
  volume       = {{126}},
  year         = {{2022}},
}

@article{30678,
  author       = {{Javed, Muhammad Ali and Vater, Sebastian and Baumhögger, Elmar and Windmann, Thorsten and Vrabec, Jadran}},
  issn         = {{0021-9614}},
  journal      = {{The Journal of Chemical Thermodynamics}},
  keywords     = {{Physical and Theoretical Chemistry, General Materials Science, Atomic and Molecular Physics, and Optics}},
  publisher    = {{Elsevier BV}},
  title        = {{{Apparatus for the measurement of the thermodynamic speed of sound of diethylene glycol and triethylene glycol}}},
  doi          = {{10.1016/j.jct.2022.106766}},
  year         = {{2022}},
}

@article{33255,
  author       = {{Betken, Benjamin and Beckmüller, Robin and Ali Javed, Muhammad and Baumhögger, Elmar and Span, Roland and Vrabec, Jadran and Thol, Monika}},
  issn         = {{0021-9614}},
  journal      = {{The Journal of Chemical Thermodynamics}},
  keywords     = {{Physical and Theoretical Chemistry, General Materials Science, Atomic and Molecular Physics, and Optics}},
  publisher    = {{Elsevier BV}},
  title        = {{{Thermodynamic Properties for 1-Hexene – Measurements and Modeling}}},
  doi          = {{10.1016/j.jct.2022.106881}},
  year         = {{2022}},
}

@article{44239,
  author       = {{Dai, Daokun and Kenig, Eugeny Y. and Numrich, Reiner}},
  issn         = {{0009-286X}},
  journal      = {{Chemie Ingenieur Technik}},
  keywords     = {{Industrial and Manufacturing Engineering, General Chemical Engineering, General Chemistry}},
  number       = {{6}},
  pages        = {{905--911}},
  publisher    = {{Wiley}},
  title        = {{{Experimentelle Untersuchung der Tropfenkondensation am chemisch modifizierten Edelstahl‐Drallrohr}}},
  doi          = {{10.1002/cite.202100176}},
  volume       = {{94}},
  year         = {{2022}},
}

@article{34652,
  author       = {{Vieth, P. and Garthe, M.-A. and Voswinkel, Dietrich and Schaper, Mirko and Grundmeier, Guido}},
  issn         = {{0257-8972}},
  journal      = {{Surface and Coatings Technology}},
  keywords     = {{Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Enhancement of the delamination resistance of adhesive film coated surface laser melted aluminum 7075-T6 alloy by aminophosphonic acid adsorption}}},
  doi          = {{10.1016/j.surfcoat.2022.128835}},
  volume       = {{447}},
  year         = {{2022}},
}

@article{41497,
  abstract     = {{<jats:p>In this study, the design, additive manufacturing and experimental as well as simulation investigation of mechanical and thermal properties of cellular solids are addressed. For this, two cellular solids having nested and non-nested structures are designed and additively manufactured via laser powder bed fusion. The primary objective is to design cellular solids which absorb a significant amount of energy upon impact loading without transmitting a high amount of stress into the cellular solids. Therefore, compression testing of the two cellular solids is performed. The nested and non-nested cellular solids show similar energy absorption properties; however, the nested cellular solid transmits a lower amount of stress in the cellular structure compared to the non-nested cellular solid. The experimentally measured strain (by DIC) in the interior region of the nested cellular solid is lower despite a higher value of externally imposed compressive strain. The second objective of this study is to determine the thermal insulation properties of cellular solids. For measuring the thermal insulation properties, the samples are placed on a hot plate; and the surface temperature distribution is measured by an infrared camera. The thermal insulating performance of both cellular types is sufficient for temperatures exceeding 100 °C. However, the thermal insulating performance of a non-nested cellular solid is slightly better than that of the nested cellular solid. Additional thermal simulations predict a relatively higher temperature distribution on the cellular solid surfaces compared to experimental results. The simulated residual stress shows a similar distribution for both types, but the magnitude of residual stress is different for the cellular solids upon cooling from different temperatures of the hot plate.</jats:p>}},
  author       = {{Pramanik, Sudipta and Milaege, Dennis and Hoyer, Kay-Peter and Schaper, Mirko}},
  issn         = {{2073-4352}},
  journal      = {{Crystals}},
  keywords     = {{Inorganic Chemistry, Condensed Matter Physics, General Materials Science, General Chemical Engineering}},
  number       = {{9}},
  publisher    = {{MDPI AG}},
  title        = {{{Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study}}},
  doi          = {{10.3390/cryst12091217}},
  volume       = {{12}},
  year         = {{2022}},
}

@article{30103,
  author       = {{Huang, Jingyuan and Orive, Alejandro Gonzalez and Krüger, Jan Tobias and Hoyer, Kay-Peter and Keller, Adrian and Grundmeier, Guido}},
  issn         = {{0010-938X}},
  journal      = {{Corrosion Science}},
  keywords     = {{General Materials Science, General Chemical Engineering, General Chemistry}},
  pages        = {{110186}},
  publisher    = {{Elsevier BV}},
  title        = {{{Influence of proteins on the corrosion of a conventional and selective laser beam melted FeMn alloy in physiological electrolytes}}},
  doi          = {{10.1016/j.corsci.2022.110186}},
  volume       = {{200}},
  year         = {{2022}},
}

@article{41504,
  author       = {{Huang, Jingyuan and Gonzalez Orive, Alejandro and Krüger, Jan Tobias and Hoyer, Kay-Peter and Keller, Adrian and Grundmeier, Guido}},
  issn         = {{0010-938X}},
  journal      = {{Corrosion Science}},
  keywords     = {{General Materials Science, General Chemical Engineering, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Influence of proteins on the corrosion of a conventional and selective laser beam melted FeMn alloy in physiological electrolytes}}},
  doi          = {{10.1016/j.corsci.2022.110186}},
  volume       = {{200}},
  year         = {{2022}},
}

@article{41489,
  abstract     = {{<jats:p>In this study, the design, additive manufacturing and experimental as well as simulation investigation of mechanical and thermal properties of cellular solids are addressed. For this, two cellular solids having nested and non-nested structures are designed and additively manufactured via laser powder bed fusion. The primary objective is to design cellular solids which absorb a significant amount of energy upon impact loading without transmitting a high amount of stress into the cellular solids. Therefore, compression testing of the two cellular solids is performed. The nested and non-nested cellular solids show similar energy absorption properties; however, the nested cellular solid transmits a lower amount of stress in the cellular structure compared to the non-nested cellular solid. The experimentally measured strain (by DIC) in the interior region of the nested cellular solid is lower despite a higher value of externally imposed compressive strain. The second objective of this study is to determine the thermal insulation properties of cellular solids. For measuring the thermal insulation properties, the samples are placed on a hot plate; and the surface temperature distribution is measured by an infrared camera. The thermal insulating performance of both cellular types is sufficient for temperatures exceeding 100 °C. However, the thermal insulating performance of a non-nested cellular solid is slightly better than that of the nested cellular solid. Additional thermal simulations predict a relatively higher temperature distribution on the cellular solid surfaces compared to experimental results. The simulated residual stress shows a similar distribution for both types, but the magnitude of residual stress is different for the cellular solids upon cooling from different temperatures of the hot plate.</jats:p>}},
  author       = {{Pramanik, Sudipta and Milaege, Dennis and Hoyer, Kay-Peter and Schaper, Mirko}},
  issn         = {{2073-4352}},
  journal      = {{Crystals}},
  keywords     = {{Inorganic Chemistry, Condensed Matter Physics, General Materials Science, General Chemical Engineering}},
  number       = {{9}},
  publisher    = {{MDPI AG}},
  title        = {{{Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study}}},
  doi          = {{10.3390/cryst12091217}},
  volume       = {{12}},
  year         = {{2022}},
}

@article{44236,
  author       = {{Wende, Marc and Staggenborg, Christoph and Kenig, Eugeny Y.}},
  issn         = {{0009-2509}},
  journal      = {{Chemical Engineering Science}},
  keywords     = {{Applied Mathematics, Industrial and Manufacturing Engineering, General Chemical Engineering, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Modelling and simulation of zero-gravity distillation units with metal foams}}},
  doi          = {{10.1016/j.ces.2021.117097}},
  volume       = {{247}},
  year         = {{2022}},
}

@article{30591,
  author       = {{Bertling, René and Hack, M. and Ausner, I. and Horschitz, B. and Bernemann, Sören Antonius and Kenig, Eugeny}},
  issn         = {{0009-2509}},
  journal      = {{Chemical Engineering Science}},
  keywords     = {{Applied Mathematics, Industrial and Manufacturing Engineering, General Chemical Engineering, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Modelling film and rivulet flows on microstructured surfaces using CFD methods}}},
  doi          = {{10.1016/j.ces.2021.117414}},
  volume       = {{251}},
  year         = {{2022}},
}

@article{30382,
  author       = {{Bertling, R. and Hack, M. and Ausner, I. and Horschitz, B. and Bernemann, S. and Kenig, E.Y.}},
  issn         = {{0009-2509}},
  journal      = {{Chemical Engineering Science}},
  keywords     = {{Applied Mathematics, Industrial and Manufacturing Engineering, General Chemical Engineering, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Modelling film and rivulet flows on microstructured surfaces using CFD methods}}},
  doi          = {{10.1016/j.ces.2021.117414}},
  volume       = {{251}},
  year         = {{2022}},
}

@article{30213,
  abstract     = {{<jats:p>Requirement changes and cascading effects of change propagation are major sources of inefficiencies in product development and increase the risk of project failure. Proactive change management of requirement changes yields the potential to handle such changes efficiently. A systematic approach is required for proactive change management to assess and reduce the risk of a requirement change with appropriate effort in industrial application. Within the paper at hand, a novel method for Proactive Management of Requirement Changes (ProMaRC) is presented. It is developed in close collaboration with industry experts and evaluated based on workshops, pilot users’ feedback, three industrial case studies from the automotive industry and five development projects from research. To limit the application effort, an automated approach for dependency analysis based on the machine learning technique BERT and semi-automated assessment of change likelihood and impact using a modified PageRank algorithm is developed. Applying the method, the risks of requirement changes are assessed systematically and reduced by means of proactive change measures. Evaluation shows high performance of dependency analysis and confirms the applicability and usefulness of the method. This contribution opens up the research space of proactive risk management for requirement changes which is currently almost unexploited. It enables more efficient product development.</jats:p>}},
  author       = {{Gräßler, Iris and Oleff, Christian and Preuß, Daniel}},
  issn         = {{2076-3417}},
  journal      = {{Applied Sciences}},
  keywords     = {{Fluid Flow and Transfer Processes, Computer Science Applications, Process Chemistry and Technology, General Engineering, Instrumentation, General Materials Science}},
  number       = {{4}},
  publisher    = {{MDPI AG}},
  title        = {{{Proactive Management of Requirement Changes in the Development of Complex Technical Systems}}},
  doi          = {{10.3390/app12041874}},
  volume       = {{12}},
  year         = {{2022}},
}

@article{44469,
  author       = {{Menge, Dennis and Schmid, Hans-Joachim}},
  issn         = {{1022-1360}},
  journal      = {{Macromolecular Symposia}},
  keywords     = {{Materials Chemistry, Polymers and Plastics, Organic Chemistry, Condensed Matter Physics}},
  number       = {{1}},
  publisher    = {{Wiley}},
  title        = {{{Low Temperature Laser Sintering with PA12 and PA6 on a Standard System}}},
  doi          = {{10.1002/masy.202100397}},
  volume       = {{404}},
  year         = {{2022}},
}