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Ravnoteža para-tečnost OPLS, optimizovanje potencijala za tečnu simulaciju, modela binarnih sistema alkana i alkana + alkohola

dc.creatorŠerbanović, Slobodan P.
dc.creatorMijajlović, Milan LJ.
dc.creatorRadović, Ivona
dc.creatorĐorđević, Bojan D.
dc.creatorKijevčanin, Mirjana
dc.creatorĐorđević, Emila M.
dc.creatorTasić, Aleksandar Ž.
dc.date.accessioned2021-03-10T10:24:30Z
dc.date.available2021-03-10T10:24:30Z
dc.date.issued2005
dc.identifier.issn0352-5139
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/799
dc.description.abstractThe NpT - Gibbs ensemble Monte Carlo computer simulation method was applied to predict the vapour-liquid equilibrium (VLE) behavior of the binary systems ethane + pentane at 277.55 K and 310.95 K, ethane + hexane at 298.15 K, propane + methanol at 313.15 K and propane + ethanol at 325.15 K and 425.15 K. The optimized potentials for the liquid simulating (OPLS) model were used to describe the interactions of alkanes and alcohols. The simulated VLE predictions are compared with experimental data available for the pressure and phase composition of the analyzed binary systems. The agreement between the experimental data and the simulation results is found to be generally good, although slightly better for system in which both components were nonpolar.en
dc.description.abstractMetod NpT-Gibbs-ovih ansambla i Monte Carlo molekulska simulacija su primenjeni na predskazivanje ravnoteža para-tečnost (VLE) binarnih sistema etan + pentan na 277.55 K i 310.95 K, etan + heksan na 298.15 K, propan + metanol na 313.15 K i propan + etanol na 325.15 K i 425.15 K. Optimizovani parametri za tečnu simulaciju (OPLS) su korišćeni da opišu interakciju alkana i alkohola. Dobijeni rezultati simulacije ravnoteže para-tečnost su upoređeni sa dostupnim eksperimentalnim podacima za odgovarajuće pritiske i sastave ispitivanih binarnih sistema. Može se reći da je dobijeno dobro slaganje sa eksperimentalnim podacima, mada nešto bolje kod sistema u kojima su obe komponente nepolarne.sr
dc.publisherSerbian Chemical Society, Belgrade
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceJournal of the Serbian Chemical Society
dc.subjectGibbs ensembleen
dc.subjectMonte Carloen
dc.subjectmolecular simulationen
dc.subjectOPLS modelen
dc.subjectvapour-liquid equilibriaen
dc.subjectalkanesen
dc.subjectalcoholsen
dc.titleVapour-liquid equilibrium of the OPLS, optimized potentials for liquid simulations, model for binary systems of alkanes and alkanes + alcoholsen
dc.titleRavnoteža para-tečnost OPLS, optimizovanje potencijala za tečnu simulaciju, modela binarnih sistema alkana i alkana + alkoholasr
dc.typearticle
dc.rights.licenseBY-NC-ND
dc.citation.epage539
dc.citation.issue3
dc.citation.other70(3): 527-539
dc.citation.rankM23
dc.citation.spage527
dc.citation.volume70
dc.identifier.rcubconv_567
dc.identifier.scopus2-s2.0-31544456626
dc.identifier.wos000228758300015
dc.type.versionpublishedVersion


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