Local free energy calculations in simulations.

Autor: Vlot, Margot J., van der Eerden, Jan P.
Předmět:
Zdroj: Journal of Chemical Physics; 2/15/1997, Vol. 106 Issue 7, p2771, 6p, 1 Chart, 6 Graphs
Abstrakt: Examines the application of two independent methods to determine chemical potentials locally. Overlapping distribution method of Shing and Gubbins; Thermodynamic integration from an Einstein crystal to the same Monte Carlo simulation; Consistency checking of chemical equilibrium between surface and bulk.
Databáze: Complementary Index