Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
arXiv:0906.3967 · doi:10.1063/1.3175694
Abstract
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.
Accepted for publication in the Journal of Chemical Physics
References in corpus (4)
- Nuclear quantum effects in water
- What ice can teach us about water interactions: a critical comparison of the performance of different water models
- Observation of the Density Minimum in Deeply Supercooled Confined Water
- Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
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- Water: one molecule, two surfaces, one mistake
- Quantum-mechanical exploration of the phase diagram of water
- Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III
- Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field
- The phase diagram of ice Ih, II, and III: a quasi-harmonic study
- High-density amorphous ice: A path-integral simulation
- The Q-AMOEBA (CF) Polarizable Potential