Rice Univesrity Logo
    • FAQ
    • Deposit your work
    • Login
    View Item 
    •   Rice Scholarship Home
    • Rice University Graduate Electronic Theses and Dissertations
    • Rice University Electronic Theses and Dissertations
    • View Item
    •   Rice Scholarship Home
    • Rice University Graduate Electronic Theses and Dissertations
    • Rice University Electronic Theses and Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Thermodynamic Modeling and Molecular Simulation of Amphiphilic Systems

    Thumbnail
    Name:
    WANG-DOCUMENT-2017.pdf
    Size:
    5.638Mb
    Format:
    PDF
    View/Open
    Author
    Wang, Le
    Date
    2017-02-16
    Advisor
    Chapman, Walter G.
    Degree
    Doctor of Philosophy
    Abstract
    Interfacial phenomena are of vital importance to industrial and commercial applications from enhanced oil recovery to personal care products. To optimize interfacial processes, amphiphiles are usually involved, and, unlike simple molecules, amphiphiles possess both hydrophilic(water-loving) and hydrophobic(oil-loving) properties. Compared to the knowledge gained regarding the properties of simple fluids in the bulk region, our knowledge of modeling and prediction of the phase behavior and interfacial properties of amphiphiles is relatively less abundant. The goal of this thesis is to enhance our understanding of the phase behavior and interfacial phenomena of the systems containing amphiphiles using molecular simulation and statistical mechanics based theories. In particular, we have studied fundamental aspects related to enhanced oil recovery, i.e. interfacial tension, micelle formation, middle-phase microemulsion, foam stability and wettability alteration of reservoir rock surfaces. In this thesis, the interfacial Statistical Associating Fluid Theory that relies on fundamental measure theory, mean field treatment of van der Waals interaction, and Wertheim's thermodynamic perturbation theory for association and chain connectivity along with molecular dynamics simulation have been used to study the molecular structure and interfacial properties of surfactant containing systems. Key contributions of this thesis include: First, an approach inside iSAFT framework based on the Method of Moments that predicts the formation of middle-phase microemulsions of surfactant/oil/water systems has been presented. Second, the iSAFT approach has been extended to model surfactant micelle formation. Complete interfacial tension isotherm can be predicted. The effects of surfactant architecture have been studied. Third, the role of lauryl betaine as a foam booster was investigated. Insight was gained on the interaction between lauryl betaine and alpha olefin sulfonate. Fourth, the adsorption of deprotonated naphthenic acid on Calcite surface was studied, which is important in understanding the wettability alteration of carbonate reservoirs.
    Keyword
    interfacial phenomena; interfacial statistical association fluid theory; density functional theory; molecular dynamics simulation; microemulsions; More... micelles Less...
    Citation
    Wang, Le. "Thermodynamic Modeling and Molecular Simulation of Amphiphilic Systems." (2017) Diss., Rice University. https://hdl.handle.net/1911/96054.
    Metadata
    Show full item record
    Collections
    • Rice University Electronic Theses and Dissertations [12052]

    Home | FAQ | Contact Us
    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892
     

     

    Searching scope

    Browse

    Entire ArchiveCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeThis CollectionBy Issue DateAuthorsTitlesSubjectsType

    My Account

    Login

    Statistics

    View Usage Statistics

    Home | FAQ | Contact Us
    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892