eprintid: 8037
rev_number: 4
userid: 6
dir: disk0/00/00/80/37
datestamp: 2011-11-10 19:46:38
lastmod: 2016-11-15 13:44:21
status_changed: 2011-11-10 19:46:38
type: thesis_degree
metadata_visibility: show
contact_email: glenjenness@gmail.com
item_issues_count: 0
eprint_status: archive
creators_name: Jenness, Glen Richard
creators_email: glenjenness@gmail.com
title: Understanding Intermolecular Forces: DFT-SAPT studies on graphite-like acenes interacting with water
ispublished: unpub
divisions: sch_as_chemistry
full_text_status: public
keywords: DFT; DFT-SAPT; graphene; Intermolecular interactions; water; wavefunction
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: 2011-09-28
date_type: completed
institution: University of Pittsburgh
refereed: TRUE
etdcommittee_type: committee_chair
etdcommittee_type: committee_member
etdcommittee_type: committee_member
etdcommittee_type: committee_member
etdcommittee_name: Jordan, Kenneth D.
etdcommittee_name: Pratt, David
etdcommittee_name: Hutchison, Geoffry
etdcommittee_name: Johnson, J. Karl
etdcommittee_email: jordan@pitt.edu
etdcommittee_email: pratt@pitt.edu
etdcommittee_email: geoffh@pitt.edu
etdcommittee_email: karlj@pitt.edu
etdcommittee_id: JORDAN
etdcommittee_id: PRATT
etdcommittee_id: GEOFFH
etdcommittee_id: KARLJ
etd_defense_date: 2011-05-27
etd_approval_date: 2011-09-28
etd_submission_date: 2011-06-07
etd_access_restriction: immediate
etd_patent_pending: FALSE
assigned_doi: doi:10.5195/pitt.etd.2011.8037
thesis_type: dissertation
degree: PhD
committee: Kenneth D. Jordan (jordan@pitt.edu) - Committee Chair
committee: David Pratt (pratt@pitt.edu) - Committee Member
committee: Geoffry Hutchison (geoffh@pitt.edu) - Committee Member
committee: J. Karl Johnson (karlj@pitt.edu) - Committee Member
etdurn: etd-06072011-162738
other_id: http://etd.library.pitt.edu/ETD/available/etd-06072011-162738/
other_id: etd-06072011-162738
citation:   Jenness, Glen Richard  (2011) Understanding Intermolecular Forces: DFT-SAPT studies on graphite-like acenes interacting with water.  Doctoral Dissertation, University of Pittsburgh.    (Unpublished)  
document_url: http://d-scholarship-dev.library.pitt.edu/8037/1/glenjenness-etd.pdf