期刊
CHEMICAL PHYSICS LETTERS
卷 499, 期 4-6, 页码 219-225出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.09.043
关键词
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资金
- National Science Foundation [MCB-0544629]
- William G. McGowan Foundation
- National Institutes of Health, National Heart, Lung, and Blood Institute (Laboratory of Computational Biology)
The effects of water multipole moments on the aqueous solvation of ions were determined in Monte Carlo simulations using soft-sticky dipole-quadrupole-octupole (SSDQO) water. Water molecules formed linear hydrogen bonds to Cl using the new SSDQO1 parameters, similar to multi-site models. However, the dipole vector was tilted rather than parallel to the oxygen-Na(+) internuclear vector as in most multi-site model, while experiment and ab initio molecular dynamics simulations generally indicate a range of values between tilted and parallel. By varying the multipoles in SSDQO, the octupole was found to determine the orientation around Na(+). Moreover, analysis of the multipoles of more conventional models is predictive of their performance as solvents. (C) 2010 Elsevier B.V. All rights reserved.
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