Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005

Details Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005 Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005

2009-06-22

arxiv.org/abs/0906.3967v1

Journal of Chemical Physics, volume 131, 024506 (2009)

Physics

Condensed Matter

Statistical Mechanics

Accepted for publication in the Journal of Chemical Physics

Scientific paper

10.1063/1.3175694

With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005 model, in conjunction with the rigid rotor propagator proposed by Muser and Berne [Phys. Rev. Lett. 77, 2638 (1996)]. The quantum contributions then being known, a new empirical model of water is developed (TIP4PQ/2005) which reproduces, to a good degree, a number of the physical properties of the ice phases, for example densities, structure and relative stabilities.

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