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Nonequilibrium Molecular Dynamics Simulations of Steady-State Heat and Mass Transport in Condensation: I. Local Equilibrium

✍ Scribed by A. Røsjorde; D.W. Fossmo; D. Bedeaux; S. Kjelstrup; B. Hafskjold

Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
143 KB
Volume
232
Category
Article
ISSN
0021-9797

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✦ Synopsis

We present evidence for the hypothesis of local equilibrium for a liquid-vapor interface in a one-component fluid, using molecular dynamics simulations. Lennard-Jones/spline particles are studied in a two-phase system that is out of global equilibrium. Equilibrium simulations are first used to establish the equation of state for the vapor and interface. A procedure is developed to define the boundaries of the interface. Finally it is shown that the 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. Copyright 2000 Academic Press.

📜 SIMILAR VOLUMES

Nonequilibrium Molecular Dynamics Simula
Nonequilibrium Molecular Dynamics Simulations of Steady-State Heat and Mass Transport in Condensation. II. Transfer Coefficients
✍ A. Røsjorde; S. Kjelstrup; D. Bedeaux; B. Hafskjold 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 105 KB

We present coefficients for transfer of heat and mass across the liquid-vapor interface of a one-component fluid. The coefficients are defined for the Gibbs surface from nonequilibrium thermodynamics and determined by nonequilibrium molecular dynamics simulations. The main conductivity coefficients