Additional potential constraint in a reverse Monte Carlo (RMC) simulation

Autor:	M. Kotbi, Hong Xu, M. Habchi, Zohra Dembahri
Rok vydání:	2003
Předmět:	Physics Hybrid Monte Carlo Quantum Monte Carlo Monte Carlo method Dynamic Monte Carlo method General Physics and Astronomy Monte Carlo method in statistical physics Reverse Monte Carlo Statistical physics Kinetic Monte Carlo Monte Carlo molecular modeling
Zdroj:	Physics Letters A. 315:463-466
ISSN:	0375-9601
Popis:	A recent simulation method called reverse Monte Carlo (RMC) applicable without interaction potential is used to study the aqueous electrolyte system LiCl6H2O. Artifacts are appeared in some pair distribution functions particularly a small pick near the first coordination of gOO(r) and also near the gOCl(r) one. One try to remedy for that artifact with introducing a specified potential for the oxygen atoms and a Coulomb potential for the rest of the atomic species. An improvement in the first coordination of this function is noticed suggesting a useful test of an interaction potential model for classical methods as Monte Carlo (MC) and molecular dynamic (MD).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::52d7274792cce8c8efc376bdf79f6dc4 https://doi.org/10.1016/s0375-9601(03)01014-4 Zobrazit plný text záznamu Full Text from ScienceDirect