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A systematic development of a polarizable potential of water
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10.1063/1.4807600
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Affiliations:
1 Institute of Chemistry, Eötvös University, P.O. Box 32, 1518 Budapest 112, Hungary
J. Chem. Phys. 138, 204507 (2013)
/content/aip/journal/jcp/138/20/10.1063/1.4807600
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807600

## Figures

FIG. 1.

Schematic depiction of the BK3 model.

FIG. 2.

System size-dependence of the self-diffusion coefficient is shown. The simulated systems contained 250, 432, 600, 1000, and 4000 molecules. The circles and diamonds refer to the uncorrected and corrected values.

FIG. 3.

(a) The convergence of the dielectric constant at different temperatures. (b) The temperature dependence of the dielectric constant of the BK3 model. The error bars were estimated from five runs for each temperature.

FIG. 4.

Oxygen–oxygen (top), oxygen–hydrogen (middle), and hydrogen–hydrogen (bottom) pair-correlation functions at ambient conditions, 298 K and 1 bar. The experimental data are from Ref. .

FIG. 5.

The density of the liquid water at 1 bar as a function of temperature.

FIG. 6.

(a) Self-diffusion coefficients as function of temperature. Finite size corrections are included only for BK3 model. (b) Shear viscosity of the BK3 model as a function of temperature. The error bars were estimated from using different off-diagonal components for the calculation.

FIG. 7.

The temperature dependence of the isobaric heat capacity at 1 bar. The experimental line was shifted up by 10 J K mol for better comparison.

FIG. 8.

Thermal expansion coefficient as a function of temperature at 1 bar. The crossing of the curves with the axis gives the .

FIG. 9.

The temperature dependence of the compressibility at 1 bar. The marks are the simulated values which have relatively large statistical noise. The lines are fitted fourth order polynomials.

FIG. 10.

Vapor-liquid coexistence curves. The crosses indicate the corresponding critical points.

FIG. 11.

(a) Equilibrium vapor pressures as a function of temperature. The crosses indicate the critical points. (b) Same as in (a) but using the corresponding reduced temperature (/ ) as independent variable.

FIG. 12.

Surface tension as a function of temperature. With the exception of the BKd3 model the tail correction of the dispersion forced is included.

FIG. 13.

Vaporization enthalpies as a function of temperature. The marks indicate simulated points and the lines are help for the eye.

FIG. 14.

Temperature dependence of the second virial coefficient. In the inset the high temperature region is enlarged. The meaning of the colors is the same as in other figures: green-GCPM; blue-TIP4P/2005; red- BK3; pink-BKd3.

FIG. 15.

The density of the ice VII polymorph as a function of pressure at 300 K. The experimental data were taken from Ref. . The curves of the models were calculated by us.

## Tables

Table I.

Parameters of the BK3 model (see text for details.)

Table II.

Properties of ambient water (298 K, 1 bar): internal energy , density , self-diffusion coefficient , shear viscosity , heat capacity , compressibility , thermal expansion coefficient , dielectric constant , and average dipole moment ⟨μ⟩. The temperature of maximum density ( ) is also shown. The results of the BK3 model were calculated in this work, the numbers in parentheses are the estimated errors in the last digit. Data for the TIP4P/2005, GCPM, and BKd3 models were taken from Refs. , and . Experimental data were taken from Ref. .

Table III.

Critical temperature, ( ), pressure, ( ), and density, ( ), for different models. The results for the BK3 model were calculated in this work, the results of TIP4P/2005, GCPM, and BKd3 models were taken from Refs. , and , respectively. Experimental data were taken from Ref. .

Table IV.

Energies () and average oxygen–oxygen distances ( ) of small water clusters for different models. The energies are in kJ/mol and the distances are in Å. In the case of the dimer the characteristic angle, (the angle between the OO line and the symmetry axis of the acceptor molecule), and the total dipole moment, ( ), are also shown. QC refers to the highest level quantum chemical calculations (Refs. and ). Experimental data were taken from Refs. and .

Table V.

Melting properties of ice Ih at 1 bar for different models. is the melting temperature, and are the densities of the equilibrium liquid and solid phases, and are the corresponding enthalpies, Δ is the melting enthalpy, Δ it the melting entropy, and / is the slope of the ice Ih-water equilibrium line at 1 bar. The results of the BK3 model were calculated in this work, data for the TIP4P/2005 and BKd3 models were taken from Refs. and . Experimental data were taken from Ref. .

Table VI.

Densities of different ice polymorphs are shown in g/cm. The experimental data were taken from Ref. . The results of the models are calculated by us. The error bar of the calculated densities is ±0.002 g/cm.

/content/aip/journal/jcp/138/20/10.1063/1.4807600
2013-05-31
2014-04-16

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