The ReaxPro consortium and especially UCL have organised a virtual conference focused on multi-scale materials modelling. The event brings together industrial and academic modellers as well as scientific software developers, with the goal of facilitating fruitful exchanges and accelerating progress on modelling reactive materials and processes.
Participation is free of charge, and attendants can register sending an email to the organizers (reaxpro-conference@scm.com) expressing their interest.
The conference will take place via Zoom, and a password-protected link will be shared with registered attendants.
Participants are strongly advised to use the latest version of Zoom (or at least v5.0), for reasons of security and functionality.
Please note: all times are UK times (UTC +1).
Session M1: Method development for reactive process simulation
10:00-10:15 Lead time for final checks before the main event (speakers who would like to test their computers can just connect during this time)
10:15-10:20 Short introductory statements from ReaxPro Coordinators (Dr Stan van Gisbergen, Dr Sergio López-López, Dr Michail Stamatakis)
10:20-10:40 Prof. Nicola Marzari (EPFL): AiiDA + Materials Cloud informatics platform for complex workflows and their dissemination
10:40-11:00 Dr Sergio López-López (SCM): Overview of the ReaxPro project
11:00-11:20 Dr Michail Stamatakis (UCL): Algorithm and software development for scalable kinetic Monte Carlo simulations of catalysts
11:20-11:40 Prof. Matteo Maestri (Politecnico di Milano): Handling computationally intensive kinetic schemes in CFD simulations of reacting flows at surfaces
11:40-12:00 Dr Néstor Aguirre (SCM): Multiscale Integration of ReaxPro Modules for Heterogeneous Catalysis
12:05-14:00 Free discussion and lunch break
Session A1: Applications of modelling in reactive systems
14:00-14:20 Dr Matej Huš (Kemijski inštitut): Hydrodeoxygenation of eugenol over Cu, Ni, Pd, Pt, Rh and Ru: experiment and modelling
14:20-14:40 Dr Crispin Cooper (Johnson Matthey): Atomic-Scale Modelling and its Application to Catalytic Materials Science
14:40-15:00 Prof. Daniele Marchisio (Politecnico di Torino): Computational fluid dynamics for multiscale modelling: VIMMP and SimDOME test cases
15:00-15:20 Prof. Anthony Dixon (Worcester Polytechnic Institute): Insights into selective oxidation from particle-resolved CFD of fixed bed reactors
Session A2: Method development for unravelling reaction mechanisms
15:20-15:40 Prof. Hannes Jónsson (University of Iceland): Preparing for the unexpected: AKMC simulations with EON
15:40-16:00 Dr Judit Zador (Sandia National Laboratories): Accelerating mechanism development for heterogeneous catalysis
Please note: all times are UK times (UTC +1).
Session M2: Towards unifying materials modelling efforts
10:00-10:20 Dr Silvia Chiacchiera, Dr Martin Horsch (STFC Daresbury Laboratory): Digitalization in materials modelling: The Virtual Materials Marketplace
10:20-10:40 Dr Paola Carbone (The University of Manchester): Modelling polymer composites from atomistic to continuum scales with VIMMP
10:40-11:00 Dr Joris Mollinga (SURFsara): Efficient deep learning training using HPC
11:00-11:20 Dr Pablo López-Tarifa (Netherlands eScience Centre): Using the ReaxPro ontology to model heterogeneous catalytic processes
11:20-11:40 Dr Adham Hashibon (Fraunhofer): Digital Marketplaces for materials modelling: driving innovation through interoperability
11:40-12:00 Dr Gerhard Goldbeck (Goldbeck Consulting): EMMC ASBL: an association for all materials modelling stakeholders in Europe
12:00-13:00 Lunch break
Session A3: Brainstorming and discussion
13:00-14:00 Brainstorming session with EAB members and partners (discussion topics could be about what we need/want from materials modelling frameworks, how can we better support the needs of multiscale modellers etc. It would be a good opportunity to exchange ideas with participants external to the ReaxPro consortium).
Session A4: Multiscale materials modelling
14:00-14:20 Prof. John Kitchin (Carnegie Mellon University): A partially transferrable machine-learned potential for modeling materials
14:20-14:40 Prof. Daniel Crawford (Virginia Tech): Molecular Sciences Software Institute (MolSSI).
14:40-15:00 Prof. Ignacio Pagonabarraga (University of Barcelona): Emerging collective behavior in block-copolymer nanocomposites
15:00-15:15 Closing remarks (Dr Stan van Gisbergen, Dr Sergio López-López)
