title: A classical density-functional theory for describing water interfaces.
abstract: We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water.
authors: Department of Physics, Oregon State University, Corvallis, Oregon 97331, USA.
authors: Jessica
authors: J
authors: Hughes
authors: Eric J
authors: EJ
authors: Krebs
authors: David
authors: D
authors: Roundy
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D044367:Phase Transition; D011789:Quantum Theory; D013500:Surface Tension; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water