On the calculation of correlation functions for organic solvents: Comparison of RISM and MD approaches.

Autor:	Egorov, Vladislav
Předmět:	STATISTICAL correlation ORGANIC solvents RADIAL distribution function MOLECULAR dynamics PROPYLENE carbonate
Zdroj:	AIP Conference Proceedings; 2023, Vol. 2872 Issue 1, p1-5, 5p
Abstrakt:	The radial distribution functions for several organic solutions (acetone, acetonitrile, cyclopentane, propylene carbonate) were obtained by two methods: molecular dynamics simulation and numerical solution of the RISM (reference interaction site model) equation. The results of these two approaches are compared and analyzed. The application to the simulation of polymer swelling in organic solvents is discussed. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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