Scientific Achievement
Novel approach to reverse modelling atomic and molecular systems from a set of experimental data and constraints. New fitting concepts such as ‘Group’, ‘GroupSelector’, ‘MoveGenerator’ and modelling modes (recurring, refining and exploring) stand out from all other existing Reverse Monte Carlo (RMC) software.
Significance and Impact
Local atomic structures of cathodes, anodes and electrolytes dictate the performance of batteries. With very little information, the type, structure and ratio of Sx≤8 molecules along with octa-sulfur rings is reverse modelled using fullrmc, and a set of real space pair distribution experimental data collected at the Advanced Photon Source of Argonne National Laboratory.
Research Details
- Designing and developing fullrmc as a complex atomic and molecular system reverse engineering RMC software. Allowing to easily set up almost any kind of fitting engine for all sorts of applications.
- Adding functionalities along with every scientific challenge
Work performed at Argonne National Laboratory (JCESR managing partner) by B. Aoun, J. Comput. Chem. 2016.
DOI: 10.1002/jcc.24304
