This year’s UGM technical symposium features lectures from MedeA users in leading chemical, automotive, and engineering industries as well as contributions from key scientists and developers of the software technology such as VASP underlying the MedeA Environment. Our Spotlight today is on Professor Richard Catlow, FRS.
Bio
Richard Catlow is developing and applying computer models to solid state and materials chemistry — areas of chemistry that investigate the synthesis, structure and properties of materials in the solid phase. By combining his powerful computational methods with experiments, Richard has made considerable contributions to areas as diverse as catalysis and mineralogy.
His approach has also advanced our understanding of how defects — missing or extra atoms — in the structure of solids can result in non-stoichiometric compounds. Such compounds have special electrical or chemical properties since their contributing elements are present in slightly different proportions to those predicted by chemical formula.
Richard’s work has offered insight into mechanisms of industrial catalysts, especially involving microporous materials and metal oxides. In structural chemistry and mineralogy. Simulation methods are now routinely used to predict the structures of complex solids and silicates, respectively, thanks to Richard’s demonstrations of their power.
Richard is Professor, Materials and Inorganic Chemistry Section, Chemistry Department, University College London; and Professor of Catalytic and Computational Chemistry, School of Chemistry, Cardiff University. Richard was elected Foreign Secretary of the Royal Society in 2016.
Abstract
Computer Modelling of Nano-Particulate, Microporous, and Photo-Active Catalysts
We will describe how the concerted use of modelling techniques especially in conjunction with synchrotron and neutron based experimental methods can yield unique information on structures, dynamics and mechanism in a range of catalytic and energy materials. Our discussion will concentrate on the following systems:
(i) The structures and reactivities of oxide supported nano-particulate catalysts, including insights in the re-structuring of nano-particles during catalytic reactions, where we will highlight recent computational-experimental studies.
(ii) The dynamics and reactivities of sorbed hydrocarbons in microporous catalysts.
(iii) The activation of hydrocarbons and carbon dioxide on oxide surfaces, where we shall emphasise the information on key mechanistic aspects revealed by recent QM/MM modelling studies.
(iv) The electronic structure and band alignment of titania polymorphs. We will also consider other areas of materials and catalytic science where the synergistic use of modelling with synchrotron based and other experimental techniques could be fruitfully applied.
The full list of the internationally renowned speakers at the User Group Meeting include:
Antoine Claisse (Westinghouse, Sweden)
Arthur France-Lanord (Post Doc, MIT)
Georg Kresse (University of Vienna, Austria)
James (Jimmy) P. Stewart (University of Strathclyde, Scotland)
Krzysztof Parlinski (University of Cracow, Poland)
Marianna Yiannourakou (Materials Design)
Moritz to Baben (GTT, Germany)
Richard Catlow (Royal Society, U.K.)
Richard Smith (Naval Nuclear Laboratory, USA)
Ryan Thomas (Honeywell, USA)
Stéphane Brice Olou’ou Guifo (Volkswagen, Germany)
Véronique Lachet (IFP-EN, France)
Wes Everhart (Honeywell, USA)
General Agenda:
Tuesday 15 October: Hands on MedeA Training Welcome Cocktail Reception Poster Session Wednesday 16 October: Scientific Program Customer Banquet Thursday 17 October: Scientific Program Technical Discussion
Technical Presentations:
Presentations cover a broad range of research and modeling areas that will educate and inspire. It is this type of research which fuels the development of our software and enriches its scientific foundation.
Attend Hands-on Training:
Tuesday October 15 will be dedicated to Hands-on MedeA training.
A Windows laptop will be provided for each participant for the training, and all participants receive a training booklet. Materials Design scientists will be in the classroom to answer any questions on training materials and your modeling scenarios. This training session provides an exclusive opportunity to learn about theMedeA Environment software and to meet and interact with application and research scientists and software developers. Lunch, coffee breaks, and refreshments will be provided.
Present Your Research: Poster Session:
As part of this year's technical program, Materials Design will hold its first annual UGM poster session. Materials Design invites all its attending customers to present their research in a poster session during a relaxed yet invigorating cocktail social hour on Tuesday, October 15th after the training. Posters will prominently remain on display throughout the UGM. The poster session will be dedicated to recent developments in materials science using MedeA. If you are interested in presenting a poster at this year's UGM, please contact Dr. Ray Shan at rshan@materialsdesign.com. Please provide a title and a brief abstract for your proposed poster.
Network with Peers:
The Materials Design User Group Meeting represents an occasion to meet colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.
Venue:
Austria Trend Parkhotel Schönbrunn Hietzinger Hauptstrasse 10-14 1130 Wien, Austria +43 (1) 87 804-0 Hotel Number +43 (1) 87 804-603 Room Reservations
Negotiated Room Rates:
We have secured a special UGM room rate of €140/night (single occupancy) and €159/night (double occupancy) with the Austria Trend Parkhotel Schönbrunn.
Conference Registration:
Register now to secure your place at the 2019 Materials Design UGM. Registration for the User Group Meeting includes hands-on training, educational sessions, technical presentations and the opportunity for collaborative discussion with Materials Design and its network of collaborators October 15 – 17, 2019. Engage and network with MedeA users during a welcome cocktail reception, a customer banquet, a poster session, lunches, and coffee breaks, included when you register for the event. Registration is no cost for all current Materials Design customers.
If you have any questions, please contact ugm2019@materialsdesign.com.