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.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- July 2012
- DOI:
- 10.1063/1.4737392
- arXiv:
- arXiv:1112.1442
- Bibcode:
- 2012JChPh.137d4107S
- Keywords:
-
- ab initio calculations;
- cavitation;
- equations of state;
- free energy;
- solvation;
- water;
- 65.20.-w;
- 64.30.-t;
- Thermal properties of liquids;
- Equations of state of specific substances;
- Condensed Matter - Soft Condensed Matter;
- Condensed Matter - Mesoscale and Nanoscale Physics
- E-Print:
- 6 pages, 5 figures