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dc.contributor.authorRafatijo, Homayoon
dc.contributor.authorMonge Palacios, Manuel
dc.contributor.authorThompson, Donald L
dc.date.accessioned2019-01-23T13:07:50Z
dc.date.available2019-01-23T13:07:50Z
dc.date.issued2019-01-18
dc.identifier.citationRafatijo H, Monge-Palacios M, Thompson DL (2019) On Identifying Collisions of Various Molecularities in Molecular Dynamics Simulations. The Journal of Physical Chemistry A. Available: http://dx.doi.org/10.1021/acs.jpca.8b11686.
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.doi10.1021/acs.jpca.8b11686
dc.identifier.urihttp://hdl.handle.net/10754/630948
dc.description.abstractWe present a method based on kinetic molecular theory that identifies reactions of various molecularities in molecular dynamics (MD) simulations of bulk gases. The method allows characterization of the thermodynamic conditions at which higher than bimolecular reactions are a factor in the mechanisms of complex gas-phase chemistry. Starting with Bodenstein’s definition of termolecular collisions we derive analytical expressions for the frequency of higher molecularity collisions. We have developed a relationship for the ratio of the frequencies of termolecular to bimolecular collisions in terms of the temperature, density, and collision times. To demonstrate the method we used ReaxFF in LAMMPS to carry out MD simulations for NVT ensembles of mixtures of H2:O2 over the density range 120.2 kg m-3 to 332.7 kg m-3 and temperature range 3,000 K to 5,000 K. The simulations yield ReaxFF-based predictions of the relative importance of termolecular collisions O2∙∙∙H2∙∙∙O2 and bimolecular collisions O2∙∙∙H2 in the early chemistry of hydrogen combustion.
dc.description.sponsorshipWe thank Ward H. Thompson for some useful comments. This work was supported by the U. S. Army Research Laboratory and the U. S. Army Research Office under grant number W911NF14-1-0359.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.jpca.8b11686
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher.
dc.titleOn Identifying Collisions of Various Molecularities in Molecular Dynamics Simulations
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry A
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600.
kaust.personMonge Palacios, Manuel
refterms.dateFOA2019-01-24T10:06:33Z
dc.date.published-online2019-01-18
dc.date.published-print2019-02-14


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