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Category: results

all results of the emmc, including economic impacts, deliverables, case studies, etc are here.

EMMC-CSA Workshop on Industrial impact of materials modelling – REPORT available now!

The report on the outcome of the Workshop

Industrial impact of materials modelling – achievements and perspectives 8-10 July 2019 – Sala Teatro, SiTI (Links Foundation), Politecnico di Torino – Turin, Italy

has been published on the event page!!

Organisation

Support

This event has received funding via the EMMC-CSA Project
from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 72386

 

EMMC Case Study MCL

 

EMMC and MCL (Materials Center Leoben) present the CASE STUDY

Grain boundary engineering on the atomic scale

Interview of Dr Lorenz Romaner, Materials Center Leoben Forschung GmbH (MCL)

Writers: Alexandra Simperler and Gerhard Goldbeck (Goldbeck Consulting)

The case study is based on projects were MCL provided the modelling expertise and two Austrian companies, Plansee and Voestalpine AG, were involved as industrial partners.

Plansee has expertise in refractory alloys and composite materials and Voestalpine AG is a steel-based technology and capital goods provider.

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Funding

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

EMMC Case Study ICAMS, Ruhr-Universität Bochum

 

EMMC and ICAMS present the CASE STUDY

Data-driven Methods for Atomistic Simulations

Interview of Dr Yury Lysogorskiy, ICAMS, Ruhr-Universität Bochum

Writers: Alexandra Simperler and Gerhard Goldbeck (Goldbeck Consulting)

The case is based on Dr Lysogorskiy’s papers “Transferability of interatomic potentials for molybdenum and silicon”, Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer and R. Drautz; Modelling Simul. Mater. Sci. Eng. 27 (2019) 025007 (DOI: https://doi.org/10.1088/1361-651X/aafd13)

and “pyiron: An integrated development environment for computational materials science”, J. Janssen, S. Surendralal, Y. Lysogorskiy,
M. Todorova, T. Hickel, R. Drautz, and J. Neugebauer; Computational Materials Science 163 (2019) 24-36 (DOI: https://doi.org/10.1016/j.commatsci.2018.07.043)

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Funding

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

 

EMMC Documentation on Training material for standards in software development and where to find it

 

This documentation is an Annex to the “White paper for standards of modelling software development”
providing links to and training material to be used for developers of modelling software.

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“Training material for standards in software development and where to find it”

Authors

Kurt Stokbro (SYNOPSYS)
Gerhard Goldbeck, Alexandra Simperler (both GCL)
Erich Wimmer, Volker Eyert (both MDS)


Support

The preparation of this documentation has received funding via the EMMC-CSA Project
from the European Union’s Horizon 2020 Research and Innovation Programme
under Grant Agreement No 72386

EMMC Case Study Kim Jelfs, Imperial College London

 

EMMC and Kim Jelfs (Imperial College London) present the CASE STUDY

“Machine Learning for Organic Cage Property Prediction”

Interview of Kim Jelfs, Imperial College London
Writers: Alexandra Simperler and Gerhard Goldbeck (Goldbeck Consulting)

The case describes how they use machine learning to predict shape persistence and cavity size in porous organic cages.
Therefore, they created the largest computational database of these molecules comprising 63,472 cages, ….

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Support

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 

Expert meeting on Sustainable economic framework for materials modelling software – REPORT ONLINE now!!!

 

This Expert meeting on Sustainable economic framework for materials modelling software has been organised on July 4, 2018 by GRANTA in Cambridge, UK.

The outcome report is online now!

Event Funding

This event has received funding via the EMMC-CSA Project from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 723867

EMMC Case Study DOW

EMMC and DOW present the CASE STUDY

Modelling Drop Impact Test of Flexible Pouches Made of Thin Polyethylene Films

Interview of Hein Koelman, Dow
Writers: Alexandra Simperler and Gerhard Goldbeck (Goldbeck Consulting)

The case is based on a market demand for novel and lightweight flexible food packaging replacing rigid forms of packaging, including rigid plastic, glass or metal. These “pouches” are indeed very lightweight and also do not take up much volume when disposed of. However, ….


Funding

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

EMMC workshop on Physics-based vs data-driven models

 

The EMMC workshop on “physics-based vs data-driven models”
was run inside the conference

“Multi-scale modelling (Coupling and linking) of materials and
molecules in the 21st century: Physics-based or data-driven?”

June 11-13, 2018 at the Ångström Laboratory of Uppsala University, Uppsala, Sweden

 

 

Report on the EMMC Workshop

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The conference had the purpose to bring together two scientific communities: the more traditional modelers using and developing physics-based methods and models and those applying and creating data-based informatics models now more and more rapidly entering into materials modelling. As they represent two different schools but still solving similar problems it created continuous debate on the pros and cons of both methods but also an agreement that they will both develop together and complement each other, especially, when more and more reliable data appear and become accessible to the community. The current status of data was a frequently touched topic; should all data be open to everybody or not? How should it be organized? Do we need ontologies? Also an open EMMC session was included to discuss this current report for the European Commission.

As far as we are aware, this was the first meeting of its kind anywhere, i.e. a meeting with exactly this focus. The interest from industry was significant with participation from DCS Computing, DSM (a Dutch multinational company in the fields of health, nutrition and materials), Goodyear Dunlop Tires Operations SA (Luxembourg), Virtual Lab (Korea), Granta design (UK), Materials Design S.A.R.L (France), Solvay S.A. (big chemical company, France), Swerea KIMAB AB, Unilever Research, ACCESS e.V., Dow Benelux B.V., Noruna AB. Still on the non-academic side, the following industry-active institutes were represented: Teknova AS (Norway), Korea Institute of Energy Research (KIER), Korea Institute of Science and Technology (KIST), Helmholtz-Zentrum Geestacht and more. There were over a hundred participants from 16 countries. The audience was composed of junior and senior experts in academia and in industry as well as software developers and translators. Specialised presentations as well as expert-talks of a more tutorial character were included. Every scientific session ended with a summary of the highlights raised by speakers and audience collected by the chair-persons.

More information on the Conference and Workshop you will find on the event page!

Contact

Prof. Kersti Hermansson  –  go here

Support & Funding

This event has received funding via the EMMC-CSA Project from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 723867

and is arranged in co-operation with:  CECAM-Sweden