A computationally efficacious free-energy functional for studies of inhomogeneous liquid water.
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
Research Area
Group (Lab)
Tomas Arias Group