Name: International Workshop on Multiscale Modelling of Materials for Energy Conversion Applications
Start: 2012-11-08T09:00:00+02:00
End: 2012-11-09T19:00:00+02:00
Location: Athens, Greece

International Workshop on Multiscale Modelling of Materials for Energy Conversion Applications

from Thursday, November 8, 2012 (9:00 AM) to Friday, November 9, 2012 (7:00 PM)

Monday, November 5, 2012
Tuesday, November 6, 2012
Wednesday, November 7, 2012
Thursday, November 8, 2012

9:00 AM

9:00 AM - 9:10 AM
9:10 AM
9:10 AM - 12:00 PM
Contributions

9:10 AM ATK: An open platform for atomic-scale modeling - Kurt Stokbro (QuantumWise A/S)

9:55 AM Designing Nanoporous Materials for Hydrogen - George Froudakis (Department of Chemistry - University of Crete)

11:10 AM Multiscale modelling on petascale supercomputers - Andrew Emerson (CINECA Computer Centre)

11:35 AM A service-oriented approach for multiscale materials modelling and current challenges - Ivan Kondov (Kalrsruhe Institute of Technology)
12:00 PM Lunch
Lunch
12:00 PM - 2:00 PM
2:00 PM
2:00 PM - 3:20 PM
Contributions

2:00 PM Multiscale Modelling with High Performance Architechtures - Wolfgang Wenzel (Karlsruhe Institute of Technology)

2:25 PM Divide-and-Conquer Learn-on-the-Fly: A Hybrid Quantum-Classical Approach for Simulating the Nanomechanical Properties of Metallic Systems - Jacek Dziedzic

2:50 PM A virtual scientific computational environment for mobile devices - Haneol Cho (Korea Institute of Science and Technology)
3:20 PM

3:20 PM - 3:40 PM
3:40 PM
3:40 PM - 5:15 PM
Contributions

3:40 PM Challenges for in silico design of organic semiconductors for photovoltaic applications - Denis Andrienko (Max Planck Institute for Polymer Research)

4:25 PM Modelling Charge Transfer States in Organic Photovoltaics - Sheridan Few

4:50 PM Nanoscale materials and electronic transport: from ballistic to hopping approaches - Velimir Meded
5:15 PM
5:15 PM - 6:25 PM
Contributions

5:15 PM Efficient scheme for modeling of disordered morphologies in organic semiconductors - Denis Danilov

5:25 PM Multiscale Modelling of Charge Transport in High mobility molecular semiconductor - Florian Steiner

5:35 PM tba - Angela Poschlad (Karlsruhe Institute of Technology)

5:45 PM Improving the scaling of the BigDFT electronic structure code - Laura Ratcliff (CEA Grenoble)

5:55 PM BigDFT GridBean within the UNICORE framework, a component for fully automated workflows - Frederic Bonnet

6:05 PM Organic Semiconductors For Advanced Electronics”Detailed atomistic simulations of the semi-crystalline nature of Regioregular Poly-3Hexyl-Thiophene (Rr-P3HT) - Orestis Alexiadis
Friday, November 9, 2012
9:00 AM
9:00 AM - 12:00 PM
Contributions

9:00 AM Modeling of Electrochemical Interfaces in Polymer Electrolyte Fuel Cells - Kourosh Malek (National Research Council of Canada (NRC) and Simon Fraser University, Canada)

9:45 AM Impact of the Interface Electrochemistry on the Li-Battery Performance: A first-step study towards multi-scale modeling - Marie-Liesse Doublet (Institut Charles GERHARDT)

11:00 AM Top-down and bottom-up modeling paradigms for the simulation of batteries and supercapacitors - Alejandro A. Franco (CEA-LITEN)

11:25 AM Calculations of the free energy of sII clathrate hydrates - Alexander Atamas (Radboud University Nijmegen)
12:00 PM Lunch
Lunch
12:00 PM - 2:00 PM
2:00 PM
2:00 PM - 4:00 PM
Contributions

2:00 PM Modeling Dye-Sensitized Solar Cells from First Principles: Understanding the mechanism, improving the efficiency - Filippo De Angelis (CNR-ISTM)

2:45 PM Three-dimensional modelling of transport, injection and recombination in organic light-emitting diodes - J.J.M. van der Holst (Universite de Mons)

3:10 PM Modeling of lateral hole diffusion on dye sensitized metal oxide monolayer. - Valerie Vaissier (Imperial College London)

3:35 PM Microstructural Characterisation and Modelling of Organic Photovoltaic Materials - Anne Guilbert (Imperial College London)
4:00 PM

4:00 PM - 4:15 PM