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 |
ID |
707995 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6f19hfb |