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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. (Unpublished)

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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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Details

Item Type: University of Pittsburgh ETD
Status: Unpublished
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Jenness, Glen Richardglenjenness@gmail.com
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth D.jordan@pitt.eduJORDAN
Committee MemberPratt, Davidpratt@pitt.eduPRATT
Committee MemberHutchison, Geoffrygeoffh@pitt.eduGEOFFH
Committee MemberJohnson, J. Karlkarlj@pitt.eduKARLJ
Date: 28 September 2011
Date Type: Completion
Defense Date: 27 May 2011
Approval Date: 28 September 2011
Submission Date: 7 June 2011
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: DFT; DFT-SAPT; graphene; Intermolecular interactions; water; wavefunction
Other ID: http://etd.library.pitt.edu/ETD/available/etd-06072011-162738/, etd-06072011-162738
Date Deposited: 10 Nov 2011 19:46
Last Modified: 15 Nov 2016 13:44
URI: http://d-scholarship.pitt.edu/id/eprint/8037

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