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A computationally efficacious free-energy functional for studies of inhomogeneous liquid water.

Cornell Affiliated Author(s)

Author

R. Sundararaman
K. Letchworth-Weaver
Tomas Arias

Abstract

We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this model yields a computationally efficient free-energy functional for inhomogeneous water, which captures short-ranged correlations, cavitation energies, and, with suitable long-range corrections, the nonlinear dielectric response of water, making it an excellent candidate for the studies of mesoscale water and for use in ab initio solvation methods.

Date Published

Journal

The Journal of chemical physics

Volume

137

Issue

4

Number of Pages

044107+

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84865701623&doi=10.1063%2f1.4737392&partnerID=40&md5=12625b3827ad4baa804191ba65bbca78

DOI

10.1063/1.4737392

Group (Lab)

Tomas Arias Group

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