Peter Klein - Academia.edu (original) (raw)

Papers by Peter Klein

Research paper thumbnail of Towards Enhancing Open Innovation Efficiency: A Method for Ontological Integration of BPMN and EMMO

Computer Science and Information Systems (FedCSIS), 2019 Federated Conference on, Sep 25, 2023

The process of open innovation based on advanced materials involves the collaborative sharing of ... more The process of open innovation based on advanced materials involves the collaborative sharing of knowledge, ideas, and resources among different organisations, such as academic institutions, businesses, and government agencies. It is suggested that Business Process Modelling and Notations (BPMN) and Elementary Multiperspective Material Ontology (EMMO) be closely integrated to accelerate the development of new materials and technologies and address complex material challenges. In this paper, we examine the integration of EMMO and BPMN through an initial investigation to streamline workflows, enhance communication, and improve the understanding of materials knowledge. We propose a four-step approach to integrate both ontologies, which involves ontology alignment, mapping, integration, and validation. Our approach supports faster and more cost-effective research and development processes, leading to more effective and innovative solutions.

Research paper thumbnail of Position Paper: Open Innovation in Horizon Europe

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.

Research paper thumbnail of A Practical Approach to Ontology-Based Data Modelling for Semantic Interoperability

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.

Research paper thumbnail of Translation in Materials Modelling – Process and Progress

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...

Research paper thumbnail of Application of an ontology based process model construction tool for active protective coatings: Corrosion inhibitor release

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...

Research paper thumbnail of Ontologies In Computational Engineering

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.

Research paper thumbnail of Pragmatic Interoperability and Translation of Industrial Engineering Problems into Modelling and Simulation Solutions

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.

Research paper thumbnail of Middleware support for concurrent numerical simulations: GraPA

Research paper thumbnail of Molecular modelling and simulation of the surface tension of real quadrupolar fluids

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

Research paper thumbnail of Pressure and temperature control in molecular dynamics simulation: a unitary approach in discrete time

Modelling and Simulation in Materials Science and Engineering, 1998

ABSTRACT New dynamical equations for both classical and quantum mechanical molecular dynamics sim... more ABSTRACT New dynamical equations for both classical and quantum mechanical molecular dynamics simulations in the canonical and Gibbs free-enthalpy ensemble are presented. It is proved that these equations sample the appropriate phase-space distribution functions of statistical mechanics correctly. Based on a generalization of the Liouville theorem, numerical integration schemes are constructed, which respect the fundamental symmetries of the dynamical equations. This approach to molecular dynamics simulations is then applied to liquid silicon in a tight-binding description, resulting in a high numerical stability in terms of a conservation law.

Research paper thumbnail of Tight-binding simulation of liquid and amorphous Si at zero pressure

Computational Materials Science, 1999

Using a parametrization of the tight-binding Hamiltonian which includes s, p, and d orbitals, we ... more Using a parametrization of the tight-binding Hamiltonian which includes s, p, and d orbitals, we simulate liquid Si; it has the experimental density at zero pressure. Short and intermediate range order, atom dynamics and electronic density of states are in good agreement with ab initio results. Discrepancies are seen, however, in a slightly too small coordination number, accompanied by a lack of bond angles around 60°, and a somewhat too large contribution of the high-frequency phonon branch to the power spectrum. When quenching this liquid along the zero pressure isobar, we obtain amorphous silicon; its properties agree favorably with ab initio data.

Research paper thumbnail of Towards Enhancing Open Innovation Efficiency: A Method for Ontological Integration of BPMN and EMMO

Computer Science and Information Systems (FedCSIS), 2019 Federated Conference on, Sep 25, 2023

The process of open innovation based on advanced materials involves the collaborative sharing of ... more The process of open innovation based on advanced materials involves the collaborative sharing of knowledge, ideas, and resources among different organisations, such as academic institutions, businesses, and government agencies. It is suggested that Business Process Modelling and Notations (BPMN) and Elementary Multiperspective Material Ontology (EMMO) be closely integrated to accelerate the development of new materials and technologies and address complex material challenges. In this paper, we examine the integration of EMMO and BPMN through an initial investigation to streamline workflows, enhance communication, and improve the understanding of materials knowledge. We propose a four-step approach to integrate both ontologies, which involves ontology alignment, mapping, integration, and validation. Our approach supports faster and more cost-effective research and development processes, leading to more effective and innovative solutions.

Research paper thumbnail of Position Paper: Open Innovation in Horizon Europe

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.

Research paper thumbnail of A Practical Approach to Ontology-Based Data Modelling for Semantic Interoperability

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.

Research paper thumbnail of Translation in Materials Modelling – Process and Progress

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...

Research paper thumbnail of Application of an ontology based process model construction tool for active protective coatings: Corrosion inhibitor release

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...

Research paper thumbnail of Ontologies In Computational Engineering

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.

Research paper thumbnail of Pragmatic Interoperability and Translation of Industrial Engineering Problems into Modelling and Simulation Solutions

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.

Research paper thumbnail of Middleware support for concurrent numerical simulations: GraPA

Research paper thumbnail of Molecular modelling and simulation of the surface tension of real quadrupolar fluids

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

Research paper thumbnail of Pressure and temperature control in molecular dynamics simulation: a unitary approach in discrete time

Modelling and Simulation in Materials Science and Engineering, 1998

ABSTRACT New dynamical equations for both classical and quantum mechanical molecular dynamics sim... more ABSTRACT New dynamical equations for both classical and quantum mechanical molecular dynamics simulations in the canonical and Gibbs free-enthalpy ensemble are presented. It is proved that these equations sample the appropriate phase-space distribution functions of statistical mechanics correctly. Based on a generalization of the Liouville theorem, numerical integration schemes are constructed, which respect the fundamental symmetries of the dynamical equations. This approach to molecular dynamics simulations is then applied to liquid silicon in a tight-binding description, resulting in a high numerical stability in terms of a conservation law.

Research paper thumbnail of Tight-binding simulation of liquid and amorphous Si at zero pressure

Computational Materials Science, 1999

Using a parametrization of the tight-binding Hamiltonian which includes s, p, and d orbitals, we ... more Using a parametrization of the tight-binding Hamiltonian which includes s, p, and d orbitals, we simulate liquid Si; it has the experimental density at zero pressure. Short and intermediate range order, atom dynamics and electronic density of states are in good agreement with ab initio results. Discrepancies are seen, however, in a slightly too small coordination number, accompanied by a lack of bond angles around 60°, and a somewhat too large contribution of the high-frequency phonon branch to the power spectrum. When quenching this liquid along the zero pressure isobar, we obtain amorphous silicon; its properties agree favorably with ab initio data.