Nonequilibrium molecular dynamics simulations of steady-state heat and mass transport in condensation - I. Local equilibrium

Authors
Rosjorde, A Fossmo, DW Bedeaux, D Kjelstrup, S Hafskjold, B
Citation
A. Rosjorde et al., Nonequilibrium molecular dynamics simulations of steady-state heat and mass transport in condensation - I. Local equilibrium, J COLL I SC, 232(1), 2000, pp. 178-185
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF COLLOID AND INTERFACE SCIENCE
ISSN journal
00219797 → ACNP
Volume
232
Issue
1
Year of publication
2000
Pages
178 - 185
Database
ISI
SICI code
0021-9797(200012)232:1<178:NMDSOS>2.0.ZU;2-L
Abstract
We present evidence for the hypothesis of local equilibrium for a liquid-va por interface in a one-component fluid, using molecular dynamics simulation s. Lennard-Jones/spline particles are studied in a two-phase system that is out of global equilibrium. Equilibrium simulations are first used to estab lish the equation of state for the vapor and interface. A procedure is deve loped to define the boundaries of the interface. Finally it is shown that t he equation of state for the interface applies also when there is heat and mass transport through the interface. The temperature gradient in the vapor was 10(8) K/m in these studies. (C) 2000 Academic Press.