Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions

Simple item page
dc.citation.articleNumber64905en_US
dc.citation.issueNumber6en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber141en_US
dc.contributor.authorBallal, Deeptien_US
dc.contributor.authorVenkataraman, Pradeepen_US
dc.contributor.authorFouad, Wael A.en_US
dc.contributor.authorCox, Kenneth R.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.date.accessioned2017-06-05T17:33:45Zen_US
dc.date.available2017-06-05T17:33:45Zen_US
dc.date.issued2014en_US
dc.description.abstractIntermolecular potential models for water and alkanes describe pure component properties fairly well, but fail to reproduce properties of water-alkane mixtures. Understanding interactions between water and non-polar molecules like alkanes is important not only for the hydrocarbon industry but has implications to biological processes as well. Although non-polar solutes in water have been widely studied, much less work has focused on water in non-polar solvents. In this study we calculate the solubility of water in different alkanes (methane to dodecane) at ambient conditions where the water content in alkanes is very low so that the non-polar water-alkane interactions determine solubility. Only the alkane-rich phase is simulated since the fugacity of water in the water rich phase is calculated from an accurate equation of state. Using the SPC/E model for water and TraPPE model for alkanes along with Lorentz-Berthelot mixing rules for the cross parameters produces a water solubility that is an order of magnitude lower than the experimental value. It is found that an effective water Lennard-Jones energy εW/k = 220 K is required to match the experimental water solubility in TraPPE alkanes. This number is much higher than used in most simulation water models (SPC/E—εW/k = 78.2 K). It is surprising that the interaction energy obtained here is also higher than the water-alkane interaction energy predicted by studies on solubility of alkanes in water. The reason for this high water-alkane interaction energy is not completely understood. Some factors that might contribute to the large interaction energy, such as polarizability of alkanes, octupole moment of methane, and clustering of water at low concentrations in alkanes, are examined. It is found that, though important, these factors do not completely explain the anomalously strong attraction between alkanes and water observed experimentally.en_US
dc.identifier.citationBallal, Deepti, Venkataraman, Pradeep, Fouad, Wael A., et al.. "Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions." <i>The Journal of Chemical Physics,</i> 141, no. 6 (2014) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4892341.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4892341en_US
dc.identifier.urihttps://hdl.handle.net/1911/94766en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLC.en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.titleIsolating the non-polar contributions to the intermolecular potential for water-alkane interactionsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Isolating-non-polar.pdf
Size:
721.36 KB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Faculty Publications
Chemical and Biomolecular Engineering Publications