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Evaporation of Water in Hydrophobic Confinement

Ghasemi, Mohsen
http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1503094472074141

Abstract Details

2017, Master of Science (MS), Ohio University, Mechanical Engineering (Engineering and Technology).
Evaporation of water in hydrophobic confinement has been a subject of numerous studies because of its key role in functioning and self-assembly of many biologically relevant systems, such as protein folding, formation of lipid bilayers, operation of ion channels, etc. Evaporation is an activated process and hence is a rare event in molecular time-scales. There is no consensus on a continuum thermodynamic theory which captures different aspects of the process satisfactorily. We study the simple case of evaporation of water confined between two rigid hydrophobic walls of tunable hydrophobicity, and adopt nucleation theory as our continuum thermodynamic approximation. We propose analytical expressions for free energy barrier and size of the critical vapor tube necessary for evaporation to occur. In the theory, we incorporate the effect of line tension, that has been neglected so far. To validate the expressions and explore role of line tension, we obtain free energy barriers and critical radii to evaporation from molecular simulations, by employing Indirect Umbrella Sampling (INDUS) and committor probability analysis methods. By comparing the results from simulations and theory, we find that the role of line tension is crucial in evaporation of water in hydrophobic confinement.
Sumit Sharma, Dr. (Advisor)
Horacio Castillo, Dr. (Committee Member)
Sarah Hormozi, Dr. (Committee Member)
Keerti Kappagantula, Dr. (Committee Member)
82 p.
Chemical Engineering
Hydrophobic effect; Capillary evaporation; Line tension

Recommended Citations

Citations

  • Ghasemi, M. (2017). Evaporation of Water in Hydrophobic Confinement [Master's thesis, Ohio University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1503094472074141

    APA Style (7th edition)

  • Ghasemi, Mohsen. Evaporation of Water in Hydrophobic Confinement. 2017. Ohio University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1503094472074141.

    MLA Style (8th edition)

  • Ghasemi, Mohsen. "Evaporation of Water in Hydrophobic Confinement." Master's thesis, Ohio University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1503094472074141

    Chicago Manual of Style (17th edition)

ohiou1503094472074141
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This open access ETD is published by Ohio University and OhioLINK.