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Understanding Intermolecular Forces: DFT-SAPT studies on graphite-like acenes interacting with water

Jenness, Glen Richard (2011) Understanding Intermolecular Forces: DFT-SAPT studies on graphite-like acenes interacting with water. Doctoral Dissertation, University of Pittsburgh.

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    Abstract

    The interaction of water with graphene has been a quintessential example of hydrophobic interactions for many years. However, no reliable experimental or theoretical value exists for the water-graphene interaction energy. In the current document, the water-graphene interaction energy is explored using high-level ab initio methods. In addition, the water-graphene interaction energy is decomposed into its physical components in order to give further physical insight into the water-graphene interaction.Water is found in a variety of environments, ranging from small clusters to the bulk. Because of this, the development of accurate models capable of describing water in a wide range of environments has been an active area of research. In the second part of this document, the nature of the water--water interaction is explored and a new polarizable water model is presented.


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    Item Type: University of Pittsburgh ETD
    ETD Committee:
    ETD Committee TypeCommittee MemberEmail
    Committee ChairJordan, Kenneth D.jordan@pitt.edu
    Committee MemberPratt, Davidpratt@pitt.edu
    Committee MemberHutchison, Geoffrygeoffh@pitt.edu
    Committee MemberJohnson, J. Karlkarlj@pitt.edu
    Title: Understanding Intermolecular Forces: DFT-SAPT studies on graphite-like acenes interacting with water
    Status: Unpublished
    Abstract: The interaction of water with graphene has been a quintessential example of hydrophobic interactions for many years. However, no reliable experimental or theoretical value exists for the water-graphene interaction energy. In the current document, the water-graphene interaction energy is explored using high-level ab initio methods. In addition, the water-graphene interaction energy is decomposed into its physical components in order to give further physical insight into the water-graphene interaction.Water is found in a variety of environments, ranging from small clusters to the bulk. Because of this, the development of accurate models capable of describing water in a wide range of environments has been an active area of research. In the second part of this document, the nature of the water--water interaction is explored and a new polarizable water model is presented.
    Date: 28 September 2011
    Date Type: Completion
    Defense Date: 27 May 2011
    Approval Date: 28 September 2011
    Submission Date: 07 June 2011
    Access Restriction: No restriction; The work is available for access worldwide immediately.
    Patent pending: No
    Institution: University of Pittsburgh
    Thesis Type: Doctoral Dissertation
    Refereed: Yes
    Degree: PhD - Doctor of Philosophy
    URN: etd-06072011-162738
    Uncontrolled Keywords: DFT; DFT-SAPT; graphene; Intermolecular interactions; water; wavefunction
    Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
    Date Deposited: 10 Nov 2011 14:46
    Last Modified: 11 Jan 2012 14:28
    Other ID: http://etd.library.pitt.edu/ETD/available/etd-06072011-162738/, etd-06072011-162738

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