Work

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

Year: 2012

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4737392

Authors: Ravishankar Sundararaman, Kendra Letchworth-Weaver, T. A. Arias

Institution: Cornell University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funder: U.S. Department of Energy

Award: TAS::89 0227::TAS RECOVERY; RECOVERY ACT - NANOSTRUCTURED INTERFACES FOR ENERGY GENERATION, CONVERSION, AND STORAGE -- EFRC; PI - HECTOR ABRUNA