Coarse-Graining Approach to Infer Mesoscale Interaction Potentials from Atomistic Interactions for Aggregating Systems

Autor:	Sergiy Markutsya, Rodney O. Fox, Shankar Subramaniam
Rok vydání:	2012
Předmět:	Chemistry General Chemical Engineering Mesoscale meteorology General Chemistry Statistical physics Granularity Potential of mean force Langevin dynamics Industrial and Manufacturing Engineering
Zdroj:	Industrial & Engineering Chemistry Research. 51:16116-16134
ISSN:	1520-5045 0888-5885
DOI:	10.1021/ie3013715
Popis:	A coarse-graining (CG) approach is developed to infer mesoscale interaction potentials in aggregating systems, resulting in an improved potential of mean force for Langevin dynamics (LD) and Browni...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dfb580d424a6fb1e6d897ca2edb9c30f https://doi.org/10.1021/ie3013715 Zobrazit plný text záznamu