dc.contributor.author | Trinh, Thuat | |
dc.contributor.author | Eriksen, Nora Meling | |
dc.contributor.author | Bedeaux, Dick | |
dc.contributor.author | Kjelstrup, Signe | |
dc.date.accessioned | 2017-10-27T08:54:11Z | |
dc.date.available | 2017-10-27T08:54:11Z | |
dc.date.created | 2017-02-10T13:11:29Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Chemical Physics Letters. 2017, 672 128-132. | nb_NO |
dc.identifier.issn | 0009-2614 | |
dc.identifier.uri | http://hdl.handle.net/11250/2462520 | |
dc.description.abstract | We present thermodynamic properties of the H2 dissociation reaction by means of the Small System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic correction factors, partial molar enthalpies and heat capacities of the reactant and product were obtained in the high temperature range; up to 30,000 K. The results obtained from the ReaxFF potential agree well with previous results obtained with a three body potential (TBP). This indicates that the popular reactive force field method can be combined well with the newly developed SSM in realistic simulations of chemical reactions. The approach may be useful in the study of heat and mass transport in combination with chemical reactions. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Elsevier | nb_NO |
dc.title | Thermodynamic Properties of Hydrogen Dissociation Reaction from the Small System Method and Reactive Force Field ReaxFF | nb_NO |
dc.type | Journal article | nb_NO |
dc.description.version | submittedVersion | nb_NO |
dc.source.pagenumber | 128-132 | nb_NO |
dc.source.volume | 672 | nb_NO |
dc.source.journal | Chemical Physics Letters | nb_NO |
dc.identifier.doi | 10.1016/j.cplett.2017.01.058 | |
dc.identifier.cristin | 1449294 | |
dc.relation.project | Notur/NorStore: nn4504k | nb_NO |
dc.description.localcode | This is a submitted manuscript of an article published by Elsevier Ltd in Chemical Physics Letters, 1 February 2017 | nb_NO |
cristin.unitcode | 194,64,91,0 | |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for bygg- og miljøteknikk | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | preprint | |
cristin.qualitycode | 1 | |