A quantum-chemistry-based potential for a poly(ester urethane)

被引：20
作者：
Smith, GD
Bedrov, D
Byutner, O
Borodin, O
Ayyagari, C
Sewell, TD
机构：
[1] Univ Utah, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA
[2] Univ Utah, Dept Chem & Fuels Engn, Salt Lake City, UT 84112 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 38期
关键词：
D O I：
10.1021/jp0225018
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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收藏
页码：7552 / 7560
页数：9
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