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dc.contributor.authorYuan, Huajun
dc.contributor.authorGosling, Christopher
dc.contributor.authorKokayeff, Peter
dc.contributor.authorMurad, Sohail
dc.date.accessioned2011-05-05T14:19:05Z
dc.date.available2011-05-05T14:19:05Z
dc.date.issued2010-12-15
dc.identifier.bibliographicCitationYuan, H. J., Gosling, C., Kokayeff, P., & Murad, S. 2010. Prediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulations. Fluid Phase Equilibria, 299(1): 94-101. DOI: 10.1016/j.fluid.2010.09.010en
dc.identifier.issn0378-3812
dc.identifier.otherDOI: 10.1016/j.fluid.2010.09.010
dc.identifier.urihttp://hdl.handle.net/10027/7570
dc.descriptionPost print version of article may differ from published version. The definitive version is available through Elsevier at DOI: 10.1016/j.fluid.2010.09.010en
dc.description.abstractUsing the method of molecular dynamics (MD), we have estimated the solubility of hydrogen in heavy hydrocarbons for a range of temperatures and pressures. Heavy hydrocarbon systems are known to be challenging not only for experimental measurements but also for reliable estimations using traditional equations of state (EOS). The simulation system used was designed with semi-permeable membranes to mimic actual experimental studies of gas solubility. Binary interaction parameters between the solute gas and the solvent (heavy hydrocarbons) components were adjusted when necessary to improve agreement with experimental results and then used in subsequent multi-component studies. Temperature and pressure ranges studied included higher temperatures and pressures which are especially difficult to investigate experimentally. Simulation results were finally used to adjust the binary interaction parameters (BIP) in simulation packages (e.g. Aspen) to enable quick and reliable predictions.en
dc.description.sponsorshipThis work was funded by the National Science Foundation (CBET 0314203) and UOP LLC.en
dc.language.isoen_USen
dc.publisherElsevieren
dc.subjectgas solubilityen
dc.subjecthydrogenen
dc.titlePrediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulationsen
dc.typeArticleen


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