Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice

Vega, C.; Abascal, J. L. F.; Nezbeda, I.

doi:doi:10.1063/1.2215612

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A simple coarse-grained water-C60 model potential is proposed to study the solvation behavior of C60 in water. Extensive molecular dynamics simulations are performed to compare the hydration behavior of the coarse-grained C60 with that of its atomistic counterpart. In the coarse-grained description, we model the C60 as a spherical solute and its interaction with water is represented by a simple two-body central potential as obtained from a coarse graining of the interactions of a water molecule...

Orientational order in high density dipolar hard sphere fluids

Taking advantage of recent estimates, by one of us, of the critical temperature of the isotropic-ferroelectric transition of high density dipolar hard spheres, we performed new Monte Carlo simulations in the close vicinity of these estimates and applied histogram reweighting methods to obtain refined values of the critical temperatures from the crossing of the fourth-order cumulant for different system sizes. The ferroelectric line is determined in the density range ρ* = 0.80–0.95, and the onse...

The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. By design TIP4P reproduces the vaporization enthalpy of water at room temperature, whereas TIP4P/Ew and TIP4P/2005 match the temperature of maximum density and TIP4P/ice the melting temperature of water. Recently, the melting point for each of these models has been computed, making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point. From the coexistence results at high temperature, it is possible to estimate the critical properties of these models. None of them is capable of reproducing accurately the critical pressure or the vapor pressures and densities. Additionally, in the cases of TIP4P and TIP4P/ice the critical temperatures are too low and too high, respectively, compared to the experimental value. However, models accounting for the density maximum of water, such as TIP4P/Ew and TIP4P/2005 provide a better estimate of the critical temperature. In particular, TIP4P/2005 provides a critical temperature just 7 K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point. All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature of about 0.39, compared with the experimental value of 0.42. As is the case for any effective potential neglecting many body forces, TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water. However, it can be considered as one of the best effective potentials of water for describing condensed phases, both liquid and solid. In fact, it provides a completely coherent view of the phase diagram of water including fluid-solid, solid-solid, and vapor-liquid equilibria.

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INTRODUCTION
METHODOLOGY
RESULTS
CONCLUSIONS

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KEYWORDS and PACS

Keywords

water, liquid theory, liquid-vapour transformations, melting point, solid-state phase transformations

PACS

64.70.F-

Liquid-vapor transitions
64.60.F-

Equilibrium properties near critical points, critical exponents
64.70.D-

Solid-liquid transitions

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http://link.aip.org/link/doi/10.1063/1.2215612

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0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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