title: Role of nonadditive forces on the structure and properties of liquid water.
abstract: The role of nonadditive interactions on the structure and dielectric properties of water is investigated at different temperatures using molecular dynamics. A new intermolecular potential is developed which contains an ab initio description of two-body additive interactions plus nonadditive contributions from both three-body interactions and polarization. Polarization is the main nonadditive influence, resulting in improved agreement with experiment for the radial distribution function, dielectric constant, and dipole moment. A comparison is also made with other widely used intermolecular potentials. The new potential provides a superior prediction of the dielectric constant and dipole moment. It also predicts the relative contribution of hydrogen bonding better than the SPC/E potential [Berendsen et al., J. Phys. Chem. 91, 6269 (1987)].
authors.affiliation: Centre for Molecular Simulation, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia.
authors.forename: Jianhui
authors.initials: J
authors.lastname: Li
authors.forename: Zhongwu
authors.initials: Z
authors.lastname: Zhou
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Sadus
mesh_terms: D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D004553:Electric Conductivity; D004563:Electrochemistry / Q000379:methods; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry; D044367:Phase Transition; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D010100:Oxygen