Peter Klein - Academia.edu (original) (raw)
Papers by Peter Klein
This position paper summarizes the ideas of the three Horizon 2020 projects VIPCOAT, MUSICODE and... more This position paper summarizes the ideas of the three Horizon 2020 projects VIPCOAT, MUSICODE and OpenModel, running under call DT-NMBP-11-2020, on how to extend the concept of Open Innovation under the Horizon Europe framework program into Open Innovation Frameworks, compliant with the European Open Science Cloud initiatives and the European headline ambitions published by the European Commission.
The EMMC Translators Guide provides a vision for industrial users (Clients) how to benefit from a... more The EMMC Translators Guide provides a vision for industrial users (Clients) how to benefit from a systematic materials modelling translation process, that covers translating an industrial need/challenge into a solution by means of materials modelling and simulation tools. The experts that are performing this process of providing a Translation service are called Translators in Materials Modelling. They often act as a team and propose an assistance and consulting for companies. Translator(s) can be either academics, software owners, independent consultants, modellers or code developers with the relevant expertise, and even be employees of the Client company. The EMMC Translation concept for materials modelling was collaboratively developed by engaged European Stakeholders from industry and academia in a bottom-up approach facilitated by the European Union and the EMMC within the EMMC-CSA project. The aim of the Translators Guide is providing Translators with an (orientation) basis whi...
Heat and Mass Transfer, 2020
Polymer based composite materials have a great potential for applications in tribology as dry lub... more Polymer based composite materials have a great potential for applications in tribology as dry lubricants since the components comprising the composition may be chosen to fit to various tribological requirements. It is however well known that heat transfer and thermal effects are important for such systems. Systematic experimental studies of temperature effects are time consuming and expensive. In this work, we use a numerical homogenization approach in order to study the principal influence of key composite descriptors of fiber and particle reinforced PEEK on the homogenized heat conductivity. It turns out that the sensitivity of this key parameter on the descriptors can be nicely fitted to a regression model and thus allows for interpolation in the sense of a structure-property-relationship.
Ontology-based integrated materials modelling for an active protective coating system design is p... more Ontology-based integrated materials modelling for an active protective coating system design is presented and applied to a practical example. For this purpose, an ontological methodology implemented using the ProMo (Process Modelling) suite is developed to be used with an open simulation platform (OSP), <em>i.e.</em>, a workflow management and orchestration framework that can be integrated into digital in-frastructures. The target infrastructures, which are under development in various Horizon 2020 projects, include modelling marketplaces, open innovation platforms, and open translation environments among others. Semantic interoperability for the communication between the involved digital infrastructures, including the simulation hubs, relies on the Review of Materials Modelling (RoMM), MODA (Modelling Data), and the Ontology for Simulation, Modelling, and Optimization (OSMO) in combination with the Physicalistic Interpretation of Modelling and Simulation Interoperabilit...
14th WCCM-ECCOMAS Congress, 2021
Efforts to provide a standard representational framework based on current materials modelling and... more Efforts to provide a standard representational framework based on current materials modelling and characterization knowledge facilitating collaboration, digital data representation, knowledge systems and semantic interoperability has been the main agenda for the European Materials Modelling Council (EMMC). One challenge in adopting the technology is related to the on-boarding process, particularly regarding the availability of ontologies and practical aspects to linking data to the ontologies, which requires deep insights in the current knowledge organization system. Latter challenges we address by constructing an interoperability framework based on data-models and explicit ontological mappings. Data models allow for building a representation of a computer system from different perspectives. The conceptual view identifies what real-world concepts the data represents. The logical perspective defines the rules and structures of how to implement the strategy. The physical perspective establishes the relationship between the data model and a specific database system. We show the ontology-based data modelling approach. It addresses the separation of the logical and the conceptual perspective, and allows for the development of the data-models. This approach also puts the data-models directly into production before applying the ontological mappings or developing the domain ontologies. Finally, we show a framework for information exchange that connects data models to physical storage and allows software applications to eliminate the need to support specific input-output operations, file conversion, file versioning, etc.
Communications in Computer and Information Science, 2021
Pragmatic interoperability between platforms and serviceoriented architectures exists whenever th... more Pragmatic interoperability between platforms and serviceoriented architectures exists whenever there is an agreement on the roles of participants and components as well as minimum standards for good practice. In this work, it is argued that open platforms require pragmatic interoperability, complementing syntactic interoperability (e.g., through common file formats), and semantic interoperability by ontologies that provide agreed definitions for entities and relations. For consistent data management and the provision of services in computational molecular engineering, community-governed agreements on pragmatics need to be established and formalized. For this purpose, if ontology-based semantic interoperability is already present, the same ontologies can be used. This is illustrated here by the role of the "translator" and procedural definitions for the process of "translation" in materials modelling, which refers to mapping industrial research and development problems onto solutions by modelling and simulation. For associated roles and processes, substantial previous standardization efforts have been carried out by the European Materials Modelling Council (EMMC ASBL). In the present work, the Materials Modelling Translation Ontology (MMTO) is introduced, and it is discussed how the MMTO can contribute to formalizing the pragmatic interoperability standards developed by EMMC ASBL.
Industry and science define traditionally many needs for simulations. So one may ask what can be ... more Industry and science define traditionally many needs for simulations. So one may ask what can be new in a field that is so well covered over so many years. It is not only the computing hardware that has undergone revolutionary developments. In parallel, software engineering kept pace-more and more high-level abstractions make their way into technology, making software systems increasingly powerful. The industry has an increasing need for multidisciplinary simulation, thereby generating demand for an extension towards integrating more different disciplines. Ontologies provide a perfect vehicle for the representation and coupling of knowledge, thus the integration. So the aim is to introduce ontologies on all levels into the larger domain of simulation software systems and construct a generic simulation ontology-based framework. The approach is focused on business-decisions and translation support using layers of simulation tools, including multiscale systems simulations of physics-based models. Latter describes the processing units' internals being coupled with control, optimisation and performance analysis based on ecology and techno-economical criteria.
Die vorliegende Arbeit entstand am Fachbereich Physik der Universit at Kaiserslautern unter der L... more Die vorliegende Arbeit entstand am Fachbereich Physik der Universit at Kaiserslautern unter der Leitung von Prof. H. M. Urbassek, bei dem ich mich f ur seine stete Diskussionsbereitschaft, seine gro z ugige Hilfe bei der Erstellung von Ver o entlichungen, f ur die mir uberlassenen Themen meiner Dissertation und f ur die gew ahrte Freiheit, eigene Themenstellungen anzugehen, bedanken m ochte. Mein zweiter Dank gilt meiner Frau Sabine und meiner Tochter Laura f ur ihre Unterst utzung und f ur die Scha ung eines privaten Umfeldes, ohne das die vorliegende Arbeit sicher nicht h atte entstehen k onnen. Ein weiterer Dank geb uhrt Prof. Th. Frauenheim von der TU Chemnitz f ur seine Bereitschaft zur Kooperation mit der Gruppe Urbassek und f ur meine freundliche Aufnahme bei Besuchen in Chemnitz. Nicht zuletzt bedanke ich mich beiFrau Anette G otz, die weite Teile dieser Arbeit auf Tipp-und sonstige Fehler durchgesehen hat, und beiden Herren Dipl. Phys. B. Briehl, Dipl. Phys. Th. J. Colla und Dipl. Phys. H. Hensel f ur fruchtbare Diskussionen, unsch atzbare Hilfen in allen Rechnerfragen und angenehme Arbeitsatmosph are.
2008 Ninth International Conference on Parallel and Distributed Computing, Applications and Technologies, 2008
... definitions. Instantiate and use the template loop functions of the GraPA framework with th... more ... definitions. Instantiate and use the template loop functions of the GraPA framework with the new operators. ... association. One of us, Dimitar Asenov, acknowledges an internshipcontract at the ITWM under which his work on this paper was done. ...
Physical Review B, 1996
The growth of a reconstructed ͑100͒-silicon crystal during the deposition of 4 ML of 2-eV silicon... more The growth of a reconstructed ͑100͒-silicon crystal during the deposition of 4 ML of 2-eV silicon atoms is studied with special emphasis on the structure of the grown material. Two different molecular-dynamics simulation methods are employed: A classical scheme using the Stillinger-Weber potential, and a densityfunctional-based tight-binding scheme devised by Frauenheim et al. ͓Phys. Rev. B 52, 11 492 ͑1995͔͒. We monitor the density, pair correlation, bond and dihedral angle distribution, and ring statistics. Clear differences in the structure of the material grown by the two different simulation schemes are observed. They can be traced back to a too large stiffness of the classical potential, which leaves the grown material in a disordered but not truly amorphous state. ͓S0163-1829͑96͒03324-3͔
Chemical Engineering Science, 2015
Molecular modelling and simulation of the surface tension of fluids with force fields is discusse... more Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane, ethylene, acetylene, propyne, propylene, propadiene, carbon disulfide, sulfur hexafluoride, and many refrigerants. The fluids are represented by two-centre Lennard-Jones plus point quadrupole models from the litera
This position paper summarizes the ideas of the three Horizon 2020 projects VIPCOAT, MUSICODE and... more This position paper summarizes the ideas of the three Horizon 2020 projects VIPCOAT, MUSICODE and OpenModel, running under call DT-NMBP-11-2020, on how to extend the concept of Open Innovation under the Horizon Europe framework program into Open Innovation Frameworks, compliant with the European Open Science Cloud initiatives and the European headline ambitions published by the European Commission.
The EMMC Translators Guide provides a vision for industrial users (Clients) how to benefit from a... more The EMMC Translators Guide provides a vision for industrial users (Clients) how to benefit from a systematic materials modelling translation process, that covers translating an industrial need/challenge into a solution by means of materials modelling and simulation tools. The experts that are performing this process of providing a Translation service are called Translators in Materials Modelling. They often act as a team and propose an assistance and consulting for companies. Translator(s) can be either academics, software owners, independent consultants, modellers or code developers with the relevant expertise, and even be employees of the Client company. The EMMC Translation concept for materials modelling was collaboratively developed by engaged European Stakeholders from industry and academia in a bottom-up approach facilitated by the European Union and the EMMC within the EMMC-CSA project. The aim of the Translators Guide is providing Translators with an (orientation) basis whi...
Heat and Mass Transfer, 2020
Polymer based composite materials have a great potential for applications in tribology as dry lub... more Polymer based composite materials have a great potential for applications in tribology as dry lubricants since the components comprising the composition may be chosen to fit to various tribological requirements. It is however well known that heat transfer and thermal effects are important for such systems. Systematic experimental studies of temperature effects are time consuming and expensive. In this work, we use a numerical homogenization approach in order to study the principal influence of key composite descriptors of fiber and particle reinforced PEEK on the homogenized heat conductivity. It turns out that the sensitivity of this key parameter on the descriptors can be nicely fitted to a regression model and thus allows for interpolation in the sense of a structure-property-relationship.
Ontology-based integrated materials modelling for an active protective coating system design is p... more Ontology-based integrated materials modelling for an active protective coating system design is presented and applied to a practical example. For this purpose, an ontological methodology implemented using the ProMo (Process Modelling) suite is developed to be used with an open simulation platform (OSP), <em>i.e.</em>, a workflow management and orchestration framework that can be integrated into digital in-frastructures. The target infrastructures, which are under development in various Horizon 2020 projects, include modelling marketplaces, open innovation platforms, and open translation environments among others. Semantic interoperability for the communication between the involved digital infrastructures, including the simulation hubs, relies on the Review of Materials Modelling (RoMM), MODA (Modelling Data), and the Ontology for Simulation, Modelling, and Optimization (OSMO) in combination with the Physicalistic Interpretation of Modelling and Simulation Interoperabilit...
14th WCCM-ECCOMAS Congress, 2021
Efforts to provide a standard representational framework based on current materials modelling and... more Efforts to provide a standard representational framework based on current materials modelling and characterization knowledge facilitating collaboration, digital data representation, knowledge systems and semantic interoperability has been the main agenda for the European Materials Modelling Council (EMMC). One challenge in adopting the technology is related to the on-boarding process, particularly regarding the availability of ontologies and practical aspects to linking data to the ontologies, which requires deep insights in the current knowledge organization system. Latter challenges we address by constructing an interoperability framework based on data-models and explicit ontological mappings. Data models allow for building a representation of a computer system from different perspectives. The conceptual view identifies what real-world concepts the data represents. The logical perspective defines the rules and structures of how to implement the strategy. The physical perspective establishes the relationship between the data model and a specific database system. We show the ontology-based data modelling approach. It addresses the separation of the logical and the conceptual perspective, and allows for the development of the data-models. This approach also puts the data-models directly into production before applying the ontological mappings or developing the domain ontologies. Finally, we show a framework for information exchange that connects data models to physical storage and allows software applications to eliminate the need to support specific input-output operations, file conversion, file versioning, etc.
Communications in Computer and Information Science, 2021
Pragmatic interoperability between platforms and serviceoriented architectures exists whenever th... more Pragmatic interoperability between platforms and serviceoriented architectures exists whenever there is an agreement on the roles of participants and components as well as minimum standards for good practice. In this work, it is argued that open platforms require pragmatic interoperability, complementing syntactic interoperability (e.g., through common file formats), and semantic interoperability by ontologies that provide agreed definitions for entities and relations. For consistent data management and the provision of services in computational molecular engineering, community-governed agreements on pragmatics need to be established and formalized. For this purpose, if ontology-based semantic interoperability is already present, the same ontologies can be used. This is illustrated here by the role of the "translator" and procedural definitions for the process of "translation" in materials modelling, which refers to mapping industrial research and development problems onto solutions by modelling and simulation. For associated roles and processes, substantial previous standardization efforts have been carried out by the European Materials Modelling Council (EMMC ASBL). In the present work, the Materials Modelling Translation Ontology (MMTO) is introduced, and it is discussed how the MMTO can contribute to formalizing the pragmatic interoperability standards developed by EMMC ASBL.
Industry and science define traditionally many needs for simulations. So one may ask what can be ... more Industry and science define traditionally many needs for simulations. So one may ask what can be new in a field that is so well covered over so many years. It is not only the computing hardware that has undergone revolutionary developments. In parallel, software engineering kept pace-more and more high-level abstractions make their way into technology, making software systems increasingly powerful. The industry has an increasing need for multidisciplinary simulation, thereby generating demand for an extension towards integrating more different disciplines. Ontologies provide a perfect vehicle for the representation and coupling of knowledge, thus the integration. So the aim is to introduce ontologies on all levels into the larger domain of simulation software systems and construct a generic simulation ontology-based framework. The approach is focused on business-decisions and translation support using layers of simulation tools, including multiscale systems simulations of physics-based models. Latter describes the processing units' internals being coupled with control, optimisation and performance analysis based on ecology and techno-economical criteria.
Die vorliegende Arbeit entstand am Fachbereich Physik der Universit at Kaiserslautern unter der L... more Die vorliegende Arbeit entstand am Fachbereich Physik der Universit at Kaiserslautern unter der Leitung von Prof. H. M. Urbassek, bei dem ich mich f ur seine stete Diskussionsbereitschaft, seine gro z ugige Hilfe bei der Erstellung von Ver o entlichungen, f ur die mir uberlassenen Themen meiner Dissertation und f ur die gew ahrte Freiheit, eigene Themenstellungen anzugehen, bedanken m ochte. Mein zweiter Dank gilt meiner Frau Sabine und meiner Tochter Laura f ur ihre Unterst utzung und f ur die Scha ung eines privaten Umfeldes, ohne das die vorliegende Arbeit sicher nicht h atte entstehen k onnen. Ein weiterer Dank geb uhrt Prof. Th. Frauenheim von der TU Chemnitz f ur seine Bereitschaft zur Kooperation mit der Gruppe Urbassek und f ur meine freundliche Aufnahme bei Besuchen in Chemnitz. Nicht zuletzt bedanke ich mich beiFrau Anette G otz, die weite Teile dieser Arbeit auf Tipp-und sonstige Fehler durchgesehen hat, und beiden Herren Dipl. Phys. B. Briehl, Dipl. Phys. Th. J. Colla und Dipl. Phys. H. Hensel f ur fruchtbare Diskussionen, unsch atzbare Hilfen in allen Rechnerfragen und angenehme Arbeitsatmosph are.
2008 Ninth International Conference on Parallel and Distributed Computing, Applications and Technologies, 2008
... definitions. Instantiate and use the template loop functions of the GraPA framework with th... more ... definitions. Instantiate and use the template loop functions of the GraPA framework with the new operators. ... association. One of us, Dimitar Asenov, acknowledges an internshipcontract at the ITWM under which his work on this paper was done. ...
Physical Review B, 1996
The growth of a reconstructed ͑100͒-silicon crystal during the deposition of 4 ML of 2-eV silicon... more The growth of a reconstructed ͑100͒-silicon crystal during the deposition of 4 ML of 2-eV silicon atoms is studied with special emphasis on the structure of the grown material. Two different molecular-dynamics simulation methods are employed: A classical scheme using the Stillinger-Weber potential, and a densityfunctional-based tight-binding scheme devised by Frauenheim et al. ͓Phys. Rev. B 52, 11 492 ͑1995͔͒. We monitor the density, pair correlation, bond and dihedral angle distribution, and ring statistics. Clear differences in the structure of the material grown by the two different simulation schemes are observed. They can be traced back to a too large stiffness of the classical potential, which leaves the grown material in a disordered but not truly amorphous state. ͓S0163-1829͑96͒03324-3͔
Chemical Engineering Science, 2015
Molecular modelling and simulation of the surface tension of fluids with force fields is discusse... more Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane, ethylene, acetylene, propyne, propylene, propadiene, carbon disulfide, sulfur hexafluoride, and many refrigerants. The fluids are represented by two-centre Lennard-Jones plus point quadrupole models from the litera