Computing properties of the hydrogen dissociation reaction in and away from equilibrium. Issue 16 (1st November 2016)

• Record Type: Journal Article
• Authors: Kjelstrup, Signe; Skorpa, Ragnhild; Schnell, Sondre K.; Bedeaux, Dick
• Is Part Of: Molecular simulation. Volume 42:Issue 16(2016)
• Page Start: 1343
• Page End: 1355
• Publication Date: 2016-11-01
• Subjects: Small system method -- enthalpy of reaction -- thermodynamic factor -- chemical potential; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2015.1117613
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract : We study the dissociation of hydrogen from molecule to atoms and show how we can compute thermodynamic and transport properties of both species in a mixture under non-ideal conditions. The small system method can be used to sample fluctuations of a few atoms or molecules in a small volume element, and gives fast access to accurate thermodynamic data of mixtures that are non-ideal. From the results of equilibrium and non-equilibrium molecular dynamics simulations of the dissociation of hydrogen in a thermal field, we compute coefficients for transport of heat and mass for the gas mixture (0.0052 g cm ) at average temperature 10400 K. We show that the interdiffusion coefficient, the thermal conductivity and the Dufour effect are significantly affected by the presence of the reaction.