Location of Repository

Calculation of partial enthalpies in argon-krypton mixtures by NPT molecular dynamics

By P. Sindzingre, C. Massobrio, G. Ciccotti and D. Frenkel

Abstract

In an earlier paper, we have indicated how, by using a particle-insertion technique, partial molar enthalpies and related quantities can be evaluated from simulations on a single state point. In the present paper we apply this method to a Lennard-Jones argon-krypton mixture. For this particular model system, we find that the present method yields partial enthalpies and volumes with the same accuracy as the existing (numerical differentiation) method. However, the present method is superior in determining differences in partial molar quantities, including the excess Gibbs free energy. Finally, we discuss the relation between the thermodynamic partial molar enthalpy and a related, but distinct microscopic quantity, which has been introduced in the definition of the heat current in a number of molecular dynamics studies of thermal transport in mixtures

Topics: Scheikunde
Year: 1989
OAI identifier: oai:dspace.library.uu.nl:1874/8988
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • http://dspace.library.uu.nl:80... (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.