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The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited

2006; American Chemical Society; Volume: 110; Issue: 11 Linguagem: Inglês

10.1021/jp056477k

1520-5215

George S. Fanourgakis, Sotiris S. Xantheas,

Advanced Chemical Physics Studies

We present a revision of the flexible, polarizable, Thole-type interaction potential for water [J. Chem. Phys.2002, 116, 5115], which allows for condensed-phase simulations. The revised version (TTM2.1-F) of the potential correctly describes the individual water molecular dipole moment and alleviates problems arising at short intermolecular separations that can be sampled in the course of molecular dynamics and Monte Carlo simulations of condensed environments. Furthermore, its parallel implementation under periodic boundary conditions enables the efficient calculation of the macroscopic structural and thermodynamic properties of liquid water, as its performance scales superlinearly with up to a number of 64 processors for a simulation box of 512 molecules. We report the radial distribution functions, average energy, internal geometry, and dipole moment in the liquid as well as the density, dielectric constant, and self-diffusion coefficient at T = 300 K from (NVT) and (NPT) classical molecular dynamics simulations by using the revised version of the potential.