dc.contributor.author | Skorpa, Ragnhild | |
dc.contributor.author | Simon, Jean-Marc | |
dc.contributor.author | Bedeaux, Dick | |
dc.contributor.author | Kjelstrup, Signe | |
dc.date.accessioned | 2018-01-04T09:07:00Z | |
dc.date.available | 2018-01-04T09:07:00Z | |
dc.date.created | 2014-04-03T13:36:52Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Physical Chemistry, Chemical Physics - PCCP. 2014, 16 (3), 1227-1237. | nb_NO |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://hdl.handle.net/11250/2475509 | |
dc.description.abstract | We have developed a classical molecular dynamics model for the hydrogen dissociation reaction, containing two- and three-particle potentials derived by Kohen, Tully and Stillinger. Two fluid densities were investigated for a wide range of temperatures, and 11 fluid densities were considered for one temperature. We report the temperature range where the degree of reaction is significant, and also where a stable molecule dominates the population in the energy landscape. The three-particle potential, which is essential for the reaction model and seldom studied, together with the two-particle interaction lead to a large effective excluded volume diameter of the molecules in the molecular fluid. The three-particle interaction was also found to give a large positive contribution to the pressure of the reacting mixture at high density and/or low temperatures. From knowledge of the dissociation constant of the reaction and the fluid pressure, we estimated the standard enthalpy of the dissociation reaction to be 430 kJ mol−1 (ρ = 0.0695 g cm−3) and 380 kJ mol−1 (ρ = 0.0191 g cm−3). These values are in good agreement with the experimental vaule of 436 kJ mol−1 under ambient pressure. The model is consistent with a Lennard-Jones model of the molecular fluid, and may facilitate studies of the impact of chemical reactions on transport systems. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Royal Society of Chemistry | nb_NO |
dc.title | Equilibrium properties of the reaction H2=2H by classical molecular dynamics simulations | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | acceptedVersion | nb_NO |
dc.source.pagenumber | 1227-1237 | nb_NO |
dc.source.volume | 16 | nb_NO |
dc.source.journal | Physical Chemistry, Chemical Physics - PCCP | nb_NO |
dc.source.issue | 3 | nb_NO |
dc.identifier.doi | 10.1039/c3cp54149e | |
dc.identifier.cristin | 1126954 | |
dc.relation.project | Norges forskningsråd: 209337 | nb_NO |
dc.description.localcode | This article will not be available due to copyright restrictions (c) 2014 by Royal Society of Chemistry | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |