Polarizable and nonpolarizable potentials for K+ cation in water

被引:27
作者
Borodin, O
Bell, RL
Li, Y
Bedrov, D
Smith, GD
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
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(01)00109-9
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
Quantum chemistry based potentials for classical molecular dynamic (MD) simulations have been derived for K+ cation in water. Water was represented using the SPC/E, TIP4P, RPOL potentials. The K+-water potentials were parameterized to reproduce the quantum chemistry binding energy of a K+/water complex. The gas-phase binding energies and enthalpies, the excess enthalpy and free energy of K+ hydration, K+ hydration structure and K+ mobility were determined from molecular mechanics and MD simulations, and compared with experimental data. All potentials were able to accurately predict K+ hydration structure and K+ self-diffusion coefficient at infinite dilution limit. (C) 2001 Published by Elsevier Science B.V.
引用
收藏
页码:292 / 302
页数:11
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