Nonequilibrium thermodynamics of interfaces using classical density functional theory

Johannessen, E.; Gross, J.; Bedeaux, D.

doi:doi:10.1063/1.3009182

Nonequilibrium thermodynamics of interfaces using classical density functional theory

Title

Nonequilibrium thermodynamics of interfaces using classical density functional theory

Author

Johannessen, E.
Gross, J.
Bedeaux, D.

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Date

2008-11-12

Abstract

A vapor-liquid interface introduces resistivities for mass and heat transfer. These resistivities have recently been determined from molecular simulations, as well as theoretically using the van der Waals square gradient model. This model, however, does not allow for direct quantitative comparison to experiment or results from molecular simulations. The classical density functional theory is used here in order to determine the equilibrium profiles of vapor-liquid interfaces. Equilibrium profiles are sufficient in the framework of nonequilibrium thermodynamics for determining the interfacial resistivities. The interfacial resistivities for heat transfer, for mass transfer, and for the coupling of heat and mass transfer can all be related to only one local thermal resistivity. This is done with integral relations for the interfacial resistivities. All interfacial resistivities can be consistently described in their temperature behavior with good accuracy.

Subject

density functional theory
heat transfer
interface phenomena
liquid theory
mass transfer
molecular dynamics method
nonequilibrium thermodynamics
thermal conductivity

To reference this document use:

http://resolver.tudelft.nl/uuid:050e9fee-09b4-4561-aaea-6da6be44ef75

DOI

https://doi.org/10.1063/1.3009182

Publisher

American Institute of Physics

ISSN

0021-9606

Source

http://link.aip.org/link/JCPSA6/v129/i18/p184703/s1