• Login
    View Item 
    •   Home
    • Research
    • Articles
    • View Item
    •   Home
    • Research
    • Articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguideTheses and Dissertations LibguideSubmit an Item

    Statistics

    Display statistics

    Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    paper-r2_noREVTeX.pdf
    Size:
    7.614Mb
    Format:
    PDF
    Description:
    Accepted Manuscript
    Download
    Thumbnail
    Name:
    SuppDecaneWaterCH4CO2.pdf
    Size:
    5.457Mb
    Format:
    PDF
    Description:
    Supporting Information
    Download
    Type
    Article
    Authors
    Yang, Yafan cc
    Nair, Arun Kumar Narayanan cc
    Anwari Che Ruslan, Mohd Fuad
    Sun, Shuyu cc
    KAUST Department
    Computational Transport Phenomena Lab
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    KAUST Grant Number
    OSR2019-CRG8-4074
    Date
    2020-10-16
    Online Publication Date
    2020-10-16
    Print Publication Date
    2020-10-29
    Embargo End Date
    2021-10-16
    Submitted Date
    2020-06-24
    Permanent link to this record
    http://hdl.handle.net/10754/665628
    
    Metadata
    Show full item record
    Abstract
    Molecular dynamics simulations are carried out to study the two-phase behavior of the n-decane + water system in the presence of methane, carbon dioxide, and their mixture under reservoir conditions. The simulation studies were complemented by theoretical modeling using the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) and density gradient theory. Our results show that the presence of methane and carbon dioxide decreases the interfacial tension (IFT) of the decane + water system. In general, the IFT increases with increasing pressure and decreasing temperature for the methane + decane + water and carbon dioxide + decane + water systems, similar to what has been found for the corresponding decane + water system. The most important finding of this study is that the presence of carbon dioxide decreases the IFT of the methane + decane + water system. The atomic density profiles provide evidence of the local accumulation of methane and carbon dioxide at the interface, in most of the studied systems. The results of this study show the preferential dissolution in the water-rich phase and enrichment at the interface for carbon dioxide in the methane + carbon dioxide + decane + water system. This indicates the preferential interaction of water with carbon dioxide relative to methane and decane. Notably, there is an enrichment of the interface by decane at high mole fractions of methane in the methane/decane-rich or methane/carbon dioxide/decane-rich phase. Overall, the solubility of methane and carbon dioxide in the water-rich phase increases with increasing pressure and temperature. Additionally, we find that the overall performance of the PC-SAFT EoS and the cubic-plus-association EoS is similar with respect to the calculation of bulk and interfacial properties of these systems.
    Citation
    Yang, Y., Narayanan Nair, A. K., Anwari Che Ruslan, M. F., & Sun, S. (2020). Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture. The Journal of Physical Chemistry B. doi:10.1021/acs.jpcb.0c05759
    Sponsors
    This publication is based upon the work supported by the King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) under Award no. OSR2019-CRG8-4074. Y.Y., M.F.A.C.R., and A.K.N.N. would like to thank for the computational support from KAUST.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry B
    DOI
    10.1021/acs.jpcb.0c05759
    PubMed ID
    33059452
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.jpcb.0c05759
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcb.0c05759
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Computational Transport Phenomena Lab

    entitlement

    Related articles

    • Bulk and interfacial properties of decane in the presence of carbon dioxide, methane, and their mixture.
    • Authors: Choudhary N, Narayanan Nair AK, Che Ruslan MFA, Sun S
    • Issue date: 2019 Dec 24
    • Effect of Ion Valency on the Properties of the Carbon Dioxide-Methane-Brine System.
    • Authors: Yang Y, Che Ruslan MFA, Narayanan Nair AK, Sun S
    • Issue date: 2019 Mar 28
    • Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture.
    • Authors: Choudhary N, Narayanan Nair AK, Sun S
    • Issue date: 2021 Dec 1
    • Molecular Dynamics Simulation Study of Carbon Dioxide, Methane, and Their Mixture in the Presence of Brine.
    • Authors: Yang Y, Narayanan Nair AK, Sun S
    • Issue date: 2017 Oct 19
    • Experimental and molecular modeling study of the three-phase behavior of (n-decane + carbon dioxide + water) at reservoir conditions.
    • Authors: Forte E, Galindo A, Trusler JP
    • Issue date: 2011 Dec 15
    DSpace software copyright © 2002-2023  DuraSpace
    Quick Guide | Contact Us | KAUST University Library
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.