Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics

D. Asthagiri; Lawrence R. Pratt; J. D. Kress

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics

D. Asthagiri
, Lawrence R. Pratt
, J. D. Kress

Research output: Contribution to journal › Article › peer-review

146 Scopus citations

Abstract

The free energy of water was evaluated using ab initio molecular dynamics approach. The coordination number distribution (x_n) was determined. Maximum entropy approach was employed to calculate probability x₀. The outer-sphere packing contribution was also evaluated. It was found that the chemical and packing contributions provide canceling contributions to the hydration of water.

Original language	English
Article number	041505
Pages (from-to)	415051-415057
Number of pages	7
Journal	Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume	68
Issue number	4 1
State	Published - Oct 2003
Externally published	Yes

Cite this

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title = "Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics",

abstract = "The free energy of water was evaluated using ab initio molecular dynamics approach. The coordination number distribution (xn) was determined. Maximum entropy approach was employed to calculate probability x0. The outer-sphere packing contribution was also evaluated. It was found that the chemical and packing contributions provide canceling contributions to the hydration of water.",

author = "D. Asthagiri and Pratt, \{Lawrence R.\} and Kress, \{J. D.\}",

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N2 - The free energy of water was evaluated using ab initio molecular dynamics approach. The coordination number distribution (xn) was determined. Maximum entropy approach was employed to calculate probability x0. The outer-sphere packing contribution was also evaluated. It was found that the chemical and packing contributions provide canceling contributions to the hydration of water.

AB - The free energy of water was evaluated using ab initio molecular dynamics approach. The coordination number distribution (xn) was determined. Maximum entropy approach was employed to calculate probability x0. The outer-sphere packing contribution was also evaluated. It was found that the chemical and packing contributions provide canceling contributions to the hydration of water.

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SN - 1063-651X

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JO - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

JF - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

IS - 4 1

M1 - 041505

ER -

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics

Abstract

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