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Prediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulations

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Title: Prediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulations
Author(s): Yuan, Huajun; Gosling, Christopher; Kokayeff, Peter; Murad, Sohail
Subject(s): gas solubility hydrogen
Abstract: Using 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.
Issue Date: 2010-12-15
Publisher: Elsevier
Citation Info: Yuan, 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.2010.09.010
Type: Article
Description: Post print version of article may differ from published version. The definitive version is available through Elsevier at DOI: 10.1016/j.fluid.2010.09.010
URI: http://hdl.handle.net/10027/7570
ISSN: 0378-3812
Sponsor: This work was funded by the National Science Foundation (CBET 0314203) and UOP LLC.
Date Available in INDIGO: 2011-05-05
 

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