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A flexible model for water based on TIP4P/2005
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Image of FIG. 1.
FIG. 1.

Four alternative functions to describe the bond stretching in a flexible water model.

Image of FIG. 2.
FIG. 2.

Distribution of bond distances at different conditions. The area of both histograms is normalized. The red (broader) histogram corresponds to liquid water at 1 bar, 298 K while the blue one corresponds to the results for a single molecule at 2 K (zoomed at the inset).

Image of FIG. 3.
FIG. 3.

Densities of the TIP4P/2005f model (full circles) at p = 1 bar compared to the values of the same property of TIP4P/2005 model (open squares) and experimental data (full line).

Image of FIG. 4.
FIG. 4.

Oxygen-oxygen radial distribution function at T = 298 K, p = 1 bar.

Image of FIG. 5.
FIG. 5.

Evolution of the total energy of a system made of liquid water in contact with ice Ih. The results are averages over 20 ps simulation blocks for three NpT simulation runs at 1 bar and T = 256 K, 254 K, and 252 K, respectively.

Image of FIG. 6.
FIG. 6.

Spectrum of densities of state of water. Vertical lines signal the position of the peaks in the experimental spectra of liquid water.


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Table I.

Potential parameters of the TIP4P/2005f and TIP4P/2005 water models. Notice that and define the rigid geometry of TIP4P/2005.

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Table II.

Average value of the parameters related to the molecular geometry in a simulation at T = 298 K and p = 1 bar. The corresponding values for TIP4P/2005 are also given for comparison.

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Table III.

A summary of the properties of TIP4P/2005f compared to the corresponding values for TIP4P/2005 and with experimental data. Density, ρ, isothermal compressibility, κ T , (relative) static dielectric constant, ɛ r = ɛ/ɛ0, and self-diffusion coefficient, D s , have been calculated at T = 298 K, p = 1 bar. The melting temperature, T m , and the enthalpy of vaporization, Δ v H, also correspond to a pressure of 1 bar. Δ v H includes the self-polarization correction —Eq. (6)— while the values in parenthesis are the result of Eq. (5) without any further correction.

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Table IV.

Liquid densities (g/cm3) at p = 1 bar.

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Table V.

Properties of several ice polymorphs at T = 0 K and p = 0 bar for flexible water models and their rigid counterparts. The results marked in bold correspond to the more stable phase.

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Table VI.

Dielectric constant at different thermodynamics states.

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Table VII.

Wavenumbers (in cm−1) at the peak of the bands of the power spectrum for the TIP4P/2005f model and liquid water. Experimental results have been taken from Refs. 37 and 64–66.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A flexible model for water based on TIP4P/2005