“First-principle simulations of electronic structure in semi crystalline polyethylene”
Interview of Dr Mikael Unge, ABB
Writers: Alexandra Simperler and Gerhard Goldbeck (both Goldbeck Consulting)
The case is based on ABB’s work in studying electrical insulation materials and their publication, which was a joint effort with KTH,
“First-principle simulations of electronic structure in semi crystalline polyethylene”, A. Moyassari, M. Unge, M. S. Hedenqvist, U. W. Gedde, and F. Nilsson; J.
Chem. Phys. 146 (2017) 204901 (DOI: 10.1063/1.4983650)
This work has received funding via the EMMC-CSA project from the European Union‘s Horizon 2020 research and innovation programme under Grant Agreement No 723867
This facilitation workshop invites Materials Model Software Developers and Users who would like to write simple to medium complex software and aims to provide some thought-provoking impulses to get them started.
The webinar will be presented by Dr. Alex Simperler (Goldbeck Consulting)
To this goal, the requirements of marketplaces are to be tailored on the specific needs of the perspective users. Among the many services that are currently being planned, the marketplaces will offer a dedicated space to Translation & Training resources. As you may know from previous actions of the EMMC, Translation refers to all those activities required to translate an industrial innovation problem into a modelling activity, successfully bridging the industrial and the academic worlds to create new value.
In order to properly design the Translation and Training resources of the marketplaces, we would like to ask your opinion. A brief questionnaire is presented at the following link:
The survey takes short time to complete, and your contribution will be invaluable in helping us to design and shape the resources and tools that will be available on the marketplaces for Translation. So, we would sincerely appreciate your feedback. We guarantee that your data will be handled only by the EMMC and only for the purpose of this survey, in complete respect of your privacy.
Thank you in advance for your willingness and cooperation.
DPI, a partner of the EMMC-CSA project, is organising a workshop on “Industrial view and needs for Translation” in Eindhoven, the Netherlands.
December 4, 2018 – 09:00 – 16:00 GMT
DPI office Kennispoort, John F. Kennedylaan 2, Eindhoven The Netherlands
The main idea of the workshop is to evaluate the translation concept and the role of the translator from the point of view of industry. Therefore, the participants are targeted to be industrial members that are either using or are interested to learn how to use modelling.
The outcome from the discussions during the workshop will be used as recommendations towards relevant currently running EU projects and, via the EMMC Road Map updated with the feedback from the workshop, for giving direction to future projects/calls of the European Commission.
We know that atoms and molecules are attracted to each other simply because we know that matter condenses around us. We also know that they repel each other as molecules cannot be pushed very close to each other due to a strong repulsion. This means that in all attempts to describe inter-molecular interactions we need a wall at the short distances and a well at longer distances. A common wall-well model is the Lennard-Jones potential.
When we do ab initio modelling with nuclei and electrons the interactions between the nuclei, in the presence of the electrons, come from the first-principles and are calculated from the laws of physics. No need to think about attractions or repulsions separately. But when we go over from quantum mechanics (electronic models) to classical mechanics (atomistic models) we have to model both the sizes of the atoms and their mutual interactions. For this we have the several decades old molecular mechanical (MM) force fields (FF) which still have a strong position in all-atom (AA) molecular simulations. More sophisticated terms (polarizable, reactive, cross-terms, non-additive, three-body, etc) are being developed worldwide but most simulations are still performed with the simplest possible terms as they often are very robust and established models in classical physics. A development is in progress where machine learning techniques are applied to create accurate potential energy surfaces and force fields.
However, when we go from atomistic models to mesoscopic models we do no more have similar well-defined conceptual interaction blocks as in AA models to construct a mesoscale force field. Mesoscopic particles are generally very much softer than atoms, thus requiring much simpler and softer potentials. Nearly all the internal degrees of freedom that we have in molecules are gone except artificial bonds to connect the beads and sometimes artificial angles for three neighbouring beads. A few types of mesoscale force fields exist, but they can rather be characterized as ad hoc where some very simple objects (spheres) have been fitted to roughly reproduce some experimental data. It is not clear at all how to construct generally valid or transferable mesoscale force field. In the future, there will be an increased need for mesoscale and coarse-grained simulations as there will be a need to move towards larger and more complex soft-matter systems, simulated over longer times. But as long as we do not have accurate mesoscopic models it is difficult to couple and link these models with continuum or more macroscopic models. In materials science it may simply be better to connect atomistic models with continuum models, for example using, with finite elements and skip the third level of discrete models, namely the mesoscopic models.
We would like to initiate an informal discussion about mesoscopic discrete particle models. What is/are the best model(s) for soft-particle mesoscopic simulations according to you ? Tell us about your experiences and visions!
Kersti Hermansson & Aatto Laaksonen – Uppsala University
The EMMC is organising the 4th workshop on interoperability which this time will focus among other things on ontologies and Materials Modelling Marketplaces and serves as a continuation of the EC ontology meeting and host the
kickoff of International Materials Ontology Interest Group led by the EMMC. More details will follow soon.
This symposium, held on 3rd to 4th of September 2018, brought together experts across different scientific disciplines united by the common goal of accelerating materials discovery to discuss important themes such as grand challenges, the integration of computation and experiment, algorithms, and high throughput methods.
The event will combine keynote presentations, discussions, a matchmaking event, fish-bowls, world cafés and an exhibition on new industrial applications for research on Nanotechnologies, Advanced Materials, Biotechnology and Advanced Manufacturing and Processing. Plenary sessions with great political impact on the industrial landscape will be followed by parallel sessions organised around three main pillars:
1) Technologies for sustainable growth
2) Innovative Industry for citizens
3) Ecosystem and framing conditions
Representatives of the EMMC will give presentations.
On September 25, 2018 the EMMC is organising the “EMMC Industrial User Expert Meeting to increase the Industrial Exploitation of Materials Modelling”.
St John’s Innovation Centre
Cambridge CB4 0WS
Background & Objectives
The EMMC sees people, tools, process and data as the four pillars of a successful deployment of materials modelling in the industrial community. We will engage with participants in discussions to see how each of the pillars need to be strengthened in such a way to lead to a holistic solution for a deep and wide engagement of all involved stakeholders to make materials modelling a strong contender in industrial organisation. We are also aiming to find suggestions that may lead to a stable/established deployment of modelling in Industry.
The EMMC releases the EMMC Roadmap 2018 for Materials Modelling and Informatics.
This roadmap originated from the outcome of the EMMC International Workshop 2017 and
several EMMC events like focused workshops, expert group meetings and surveys
by collecting views on what materials modelling developments are required in order
to respond to the application needs of the European industry.
This EMMC-CSA White Paper provides a basis for the standards of modelling software development and addresses areas such as method description, assumptions, accuracy and limitations; testing requirements; issue resolution; version control; user documentation and continuous support and resolution of issues.
The document is based on the work already carried out in the context of the EMMC to drive the adoption of software quality measures, and to ensure sustainable implementation of this EMMC initiative. Given the high level of sophistication of each of the developments which solve particular aspects of the multi-physics/chemistry spectrum of materials modelling, the industrial usefulness of individual achievements requires integration into larger software systems. Thus, guidelines and standards are needed, which will enable the exploitation of these codes.
The major outcome are guidelines for academic software developers creating materials modelling codes. In many cases, design decisions taken at an early stage have unforeseeable consequences for many years ahead. In this context, the white paper gives academic researchers a framework, which paves the way for successful integration and industrial deployment of materials modelling. This goal is achieved by addressing a range of topics including model descriptions and software architectures, implementation, programming languages and deployment, intellectual property and license considerations, verification, testing, validation, and robustness, organization of software development, metadata, user documentation, and support.
In version 2.0 an appendix with “Online resources to development of scientific software” has been added.