Quantum-chemistry-based potential for poly(ester urethane)

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Publication Type abstract
School or College College of Engineering
Department Materials Science & Engineering
Creator Smith, Grant D.; Bedrov, Dmitro; Borodin, Oleg
Other Author Byutner, Oleksiy; Ayyagari, Chakravarthy
Title Quantum-chemistry-based potential for poly(ester urethane)
Date 2003
Description We have carried out extensive high-level quantum chemistry studies of the geometry, charge distribution, conformational energies, and hydrogen-bonding energies of model compounds for a family of Estane thermoplastic urethanes (TPUs). Upon the basis of these studies, we have parametrized a classical potential for use in atomistic simulations of Estane TPUs that can also be applied directly or with minor extensions to a wide variety of polyesters and polyurethanes.
Type Text
Publisher American Chemical Society
Volume 107
Issue 38
First Page 7552
Last Page 7560
Subject Estane thermoplastic urethanes; TPU; Charge distribution; Confromational energy
Subject LCSH Quantum chemistry; Hydrogen bonding
Language eng
Bibliographic Citation Smith, G. D., Bedrov, D., Byuther, O., Borodin, O., Sewell, T. D., & Ayyagari, C. (2003). Quantum-chemistry-based potential for poly(ester urethane). Journal of Physical Chemistry A, 107(38), 7552-60.
Rights Management (c)American Chemical Society http://dx.doi.org/10.1021/jp0225018
Format Medium application/pdf
Identifier ir-main,6984
ARK ark:/87278/s6f19hfb
Setname ir_uspace
Date Created 2012-08-01
Date Modified 2021-05-06
ID 707995
Reference URL https://collections.lib.utah.edu/ark:/87278/s6f19hfb
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