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dc.contributor.authorCastleberry, Racheleng
dc.contributor.authorSzabo, Tamas, 1976-eng
dc.contributor.authorDeakyne, Carol A.eng
dc.contributor.authorAdams, John E. (John Ewart), 1952-eng
dc.contributor.corporatenameUniversity of Missouri-Columbia. Office of Undergraduate Researcheng
dc.contributor.meetingnameSummer Undergraduate Research and Creative Achievements Forum (2005 : University of Missouri--Columbia)eng
dc.date2005eng
dc.date.issued2005eng
dc.descriptionAbstract only availableeng
dc.description.abstractCollisional energy transfer at a gas-liquid interface may play an important role in the initial decomposition of multiphase combustibles. The energy feedback of hot, energetic, gaseous atoms, in this case Ar, striking the liquid surface can potentially impart enough energy to break one of the liquid's bonds in a homolytic fashion thus creating radicals necessary for a resulting explosive chain reaction. Liquid nitromethane (CH3NO2) is a prototypical explosive and is modeled here as a simple diatomic consisting of one methyl (CH3) and one nitro (NO2) groups. The methyl and nitro groups are shown through MP2 6-311+G (2d, 2p) calculations to be the most likely resulting decomposition fragments; as such, focus is placed on the breaking of the C-N bond. For this study, the attractive term of the gas-liquid interaction potential is assumed to be zero to find the limit of Ar-nitromethane interaction. The energy transfer is studied by running simulations, using the DL_Poly_2 program, of Ar impinging the liquid nitromethane from zero degrees to the surface normal and over multiple incident energies. The results are then analyzed for energy transfer and C-N bond breakage.eng
dc.description.sponsorshipStevens' Chemistry Programeng
dc.identifier.urihttp://hdl.handle.net/10355/2068eng
dc.languageen_USeng
dc.publisherUniversity of Missouri--Columbia. Office of Undergraduate Researcheng
dc.relation.ispartof2005 Summer Undergraduate Research and Creative Achievements Forum (MU)eng
dc.relation.ispartofcommunityUniversity of Missouri-Columbia. Office of Undergraduate Research. Undergraduate Research and Creative Achievements Forumeng
dc.source.urihttp://undergradresearch.missouri.edu/forums-conferences/abstracts/abstract-detail.php?abstractid=eng
dc.subjectcollisional energy transfereng
dc.subjectgas-liquid interfaceeng
dc.subjectmultiphase combustibleseng
dc.subjectAr-nitromethane interactioneng
dc.titleIf it won't explode, hit it with a hammer: Facilitating chemical reactions at a liquid surfaceeng
dc.typePresentationeng


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