Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations.

Autor:	Cortes-Huerto, R., Kremer, K., Potestio, R.
Předmět:	COMPUTER simulation of thermodynamics FINITE size scaling (Statistical physics) MOLECULAR dynamics INTEGRAL equations FLUID dynamics
Zdroj:	Journal of Chemical Physics; 2016, Vol. 145 Issue 14, p1-5, 5p, 1 Diagram, 3 Graphs
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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