Densities of the TIP4P/2005 model (circles) at compared to the reported values for TIP4P/Ew (Ref. 10) (stars) and experimental data (full line).
Variation with temperature of the thermal expansion coefficient at . Symbols are the simulation results (stars: TIP4P/Ew; circles: TIP4P/2005). The full line represents the experimental data.
Variation with pressure of the isothermal compressibility at . Symbols are the simulation results (squares: Fluctuation formula; circles: Using the derivative of the polynomial fit of vs ). The full line represents the experimental data.
Equation of state at high pressures as obtained from experiment and from the simulations of this work for the TIP4P/2005 model. Lines: Experimental results. Solid line, ; dashed line, . Symbols: Simulation results. Circles, ; squares, .
Deviation from experiment of the ice densities (in ) for different water models. The results are grouped according to the model. Within each group the results for the different ice polymorphs appears always in the same sequence (labeled only for TIP4P).
Phase diagram of TIP4P/2005 (top) and TIP4P/Ew (bottom). The stars are the experimental results and the full lines represent the simulation values.
Isobaric heat capacity as a function of temperature. Symbols are the simulation results (stars: TIP4P/Ew; circles: TIP4P/2005). The full line represents the experimental data.
Oxygen-oxygen correlation function at . Thick (black) line: Experimental data (Ref. 38); thin (red) line: TIP4P; dotted (blue) line: TIP4P/2005.
Optimized parameters for the TIP4P/2005 model. The parameters of TIP4P (Ref. 15) and TIP4P/Ew (Ref. 10) are included for comparison.
Dipole moment and components of the quadrupole moment.
Computed properties for liquid water at and . Second and successive columns represent the values for the density , isothermal compressibility , thermal expansion coefficient heat capacity at constant pressure , heat of vaporization , static dielectric constant , and self-diffusion coefficient , respectively. for TIP4P/Ew and TIP4P/2005 include the self-polarization—Eq. (9). Other correction terms as given by Ref. 10 have been applied to . In parentheses are the results of Eqs. (16) and (17) without any further correction. The results for TIP4P and TIP5P have been taken from Ref. 41 except the TIP4P dielectric constant and diffusion coefficient which come from Ref. 4. The results for TIP4P/Ew come from the original paper (Ref. 10).
Liquid densities at .
Densities of several ice forms at the temperature and pressure indicated. The last two rows are the mean value of the (signed) deviations from the experimental data , and . The experimental data are taken from Ref. 45.
Melting properties of ice Ih at for different models. is the melting temperature; and , the densities of liquid water and ice; and , the corresponding enthalpies (the 3RT term arising from the translational and rotational kinetics terms is not included); , the melting enthalpy; and , the slope of the coexistence curve. Data taken from Ref. 26 except for TIP4P/Ice (Ref. 27) and TIP4P/2005 (this work).
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