Li intercalation into graphite nanoparticles: Prize-winning student project


Success of the 21st century society will be determined to a great extent by the progress we make in reversing damaging impact of humans on the planet and its resources, in addressing challenges of climate change by re-implementing the energy cycle. The switch from oil and gas towards renewable resources, from combustion engines to electric ones, is already happening but technological challenges are still enormous. Scientists and engineers worldwide are working on improving current Li-ion batteries, and at the same time on designing batteries using novel chemistry, novel materials with better performance characteristics. BIOVIA modelling tools can play an important role in improving understanding of complex processes in electrodes and electrolyte, as described in a blog by Stephen Todd. In the UK most of the battery materials research is happening under the umbrella of the Faraday Institution, the independent institute for electrochemical energy storage research, skills development, market analysis, and early-stage commercialisation.

Development of solutions that are aimed at design of batteries from atoms to cells sits very high on the strategic agenda of Dassault Systèmes. As part of this drive BIOVIA and SIMULIA brands actively collaborate with the Faraday Institution on multiscale modelling of the processes relevant to batteries design and exploitation. One example is the ICASE PhD project by Julian Holland who is co-sponsored by BIOVIA and jointly supervised by Profs Chris Skylaris, Denis Kramer (Southampton University) and Dr Felix Hanke (BIOVIA). Julian applies quantum mechanical simulations, in particular with the ONETEP module of BIOVIA Materials Studio, to Li ion transport in battery electrodes. Julian presented the first results of his work on large-scale simulation of Li ion insertion into graphite nanoparticles at the Faraday Institution early careers event and won the prize for his poster! The judges felt that there was good demonstration of the concept, modelling approach and simulation results in comparison against experiment. This work can pave the way to automation of computational experiments on intercalation, the basic process in Li charging in batteries. Congratulations to Julian!'

Victor Milman

BIOVIA, Dassault Systèmes
Senior Director of the Quantum Mechanics and Nanotechnology R&D Team, Victor Milman, Ph.D., joined BIOVIA in 1994 and currently serves as a senior fellow and manager of quantum mechanics and nanotechnology research and development team. He graduated from Moscow Institute of Physics and Technology and received his doctorate in solid state physics from The Ukrainian Academy of Sciences. His subsequent research at the Institute of Metal Physics in Kiev focused on development of first principles techniques for study of lattice properties of inorganic crystals. This work continued at the Cavendish Laboratory, Cambridge, where he was employed as a Research Associate for the SERC Collaborative Computational Project in electronic structure of solids. This activity in the group of Professor Heine and Professor Payne culminated in the public release of CASTEP, a revolutionary code for quantum-mechanical modelling of solids and surfaces. Milman further worked for a year as a visiting research fellow at the DOE Oak Ridge National Laboratory, concentrating on applications of CASTEP to physics of semiconductors, from modelling growth processes to study of extended defects. Victor Milman has 150 peer-reviewed publications with the h-index of 29, which reflects both productivity and high scientific impact of his research. His contributions include numerous conference presentations, co-supervision of doctorate students with University of Cambridge and with University College London, organization of meetings and symposia, regular refereeing of papers for the major journals in physics and chemistry.'

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