Session 3

From Modelling to Experimental Characterisation for Energy Materials


The session aims to correlate computer modelling and experimental characterisation, in application to the increasingly important area of energy materials. Two thematic sub-areas are first addressed:  solar cells and batteries, and applications of both physics-based and data-based modelling approaches are considered. Discussion will be directed so as to identify key research problems relevant to the modelling of solar cells, taking into account characterisation data for organic semiconductor materials. Further, industrial problems relevant to the modelling of Li-ion batteries will be discussed, as exemplified by the modelling-based detection of material defects in graphene anodes or separators.

Following the impulse talks, broader discussions and collaborations within the EMMC are envisaged to follow. Expertise in multi-scale multi-physics modelling of energy materials is specifically solicited as well as joint efforts for the development of Open Platform tools and examples, for teaching and public communications on the subject. Collaborations are also sought with the sister society, EMCC, facilitating a MODA of each modelling example to be linked to its corresponding CHADA and characterisation results.


The main objective of this session is to encourage new efforts of the EMMC community towards the modelling  of energy materials. Specific collaborations are sought in:

  • multi-scale multi-physics modelling of energy materials,
  • data-based modelling of energy storage materials and devices,
  • Open Platform modelling tools and examples for energy materials, for education purposes,
  • Linking & Coupling Computational Chemistry to Electromagnetics (proposed Task Group),
  • Linking MODAs and modelling results to CHADAs and characterisation results
Session 3 is related to EMMC Focus Area "Model Development"

For discussions visit Session 3 Topic in Forum

Day 1 - Tuesday, Mar 02, 2021
14:15 - 15:45
Room 1

Development of Li-ion Battery Models from Electro-impedance Spectroscopy Data
by Ferry Kienberger (Keysight Research Labs, AT)

Application of Modelling Tools for the Electrical Characterisation of Organic Semiconductors
by Olivier Douheret (MateriaNova, BE)

Joint application of EM FEM and Data-based Modelling for Detection of Small Defect Structures in Batteries
by Georg Gramse (Johannes Kepler University, AT)

Modelling of energy materials  and electrical test-fixtures: developments and Open Platform implementation linking MODAs and CHADAs
by Marzena Olszewska-Placha (QWED, PL)

Małgorzata Celuch (QWED, PL)

European Materials Modelling Council
Silversquare Stéphanie
Avenue Louise 54
1050 Brussels
CBE no: 0731 621 312