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Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics SimulationsConfirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.
Document ID
20020042327
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Jaffe, Richard
(NASA Ames Research Center Moffett Field, CA United States)
Han, Jie
(MRJ, Inc. Moffett Field, CA United States)
Matsuda, Tsunetoshi
(UNITIKA Ltd. Uji Japan)
Yoon, Do
(International Business Machines Corp. San Jose, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1997
Subject Category
Inorganic, Organic And Physical Chemistry
Meeting Information
Meeting: American Physical Society March Meeting
Location: Kansas City, MO
Country: United States
Start Date: March 17, 1997
End Date: March 20, 1997
Sponsors: American Physical Society
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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