Journal
CHEMICAL PHYSICS LETTERS
Volume 499, Issue 4-6, Pages 219-225Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.09.043
Keywords
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Funding
- National Science Foundation [MCB-0544629]
- William G. McGowan Foundation
- National Institutes of Health, National Heart, Lung, and Blood Institute (Laboratory of Computational Biology)
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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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