LONG-RANGE CORRECTIONS TO THERMODYNAMIC PROPERTIES OF INHOMOGENEOUS SYSTEMS WITH PLANAR INTERFACES

Authors
Citation
Mx. Guo et Bcy. Lu, LONG-RANGE CORRECTIONS TO THERMODYNAMIC PROPERTIES OF INHOMOGENEOUS SYSTEMS WITH PLANAR INTERFACES, The Journal of chemical physics, 106(9), 1997, pp. 3688-3695
Citations number
11
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
106
Issue
9
Year of publication
1997
Pages
3688 - 3695
Database
ISI
SICI code
0021-9606(1997)106:9<3688:LCTTPO>2.0.ZU;2-1
Abstract
Expressions for the long range corrections to configurational energy, normal pressure, surface tension, and chemical potential of an inhomog eneous system with two planar interfaces are developed. Applying the E uler forward difference scheme to correlate the density at any height to that of a central spatial element separates the corrections into tw o parts: one relates directly to the central local density, and anothe r is due to the density differences between the central local value an d those around the central spatial element. An analytical expression i s obtained for the first part when the Lennard-Jones potential functio n is adopted in the evaluation. Variations of these properties along t he normal direction are illustrated in terms of the equilibrium densit y profiles obtained from Monte Carlo simulations performed at T=0.90 and T=1.15. (C) 1997 American Institute of Physics.