Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations.
J Chem Phys
; 145(14): 141103, 2016 Oct 14.
Article
em En
| MEDLINE
| ID: mdl-27782513
ABSTRACT
We present an accurate and efficient method to obtain Kirkwood-Buff (KB) integrals in the thermodynamic limit from small-sized molecular dynamics simulations. By introducing finite size effects into integral equations of statistical mechanics, we derive an analytical expression connecting the KB integrals of the bulk system with the fluctuations of the number of molecules in the corresponding closed system. We validate the method by calculating the activity coefficients of aqueous urea mixtures and the KB integrals of Lennard-Jones fluids. Moreover, our results demonstrate how to identify simulation conditions under which computer simulations reach the thermodynamic limit.
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Alemanha