1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
A general purpose model for the condensed phases of water: TIP4P/2005
Rent:
Rent this article for
USD
10.1063/1.2121687
/content/aip/journal/jcp/123/23/10.1063/1.2121687
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/23/10.1063/1.2121687

Figures

Image of FIG. 1.
FIG. 1.

Densities of the TIP4P/2005 model (circles) at compared to the reported values for TIP4P/Ew (Ref. 10) (stars) and experimental data (full line).

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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, .

Image of FIG. 5.
FIG. 5.

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).

Image of FIG. 6.
FIG. 6.

Phase diagram of TIP4P/2005 (top) and TIP4P/Ew (bottom). The stars are the experimental results and the full lines represent the simulation values.

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

Oxygen-oxygen correlation function at . Thick (black) line: Experimental data (Ref. 38); thin (red) line: TIP4P; dotted (blue) line: TIP4P/2005.

Tables

Generic image for table
Table I.

Optimized parameters for the TIP4P/2005 model. The parameters of TIP4P (Ref. 15) and TIP4P/Ew (Ref. 10) are included for comparison.

Generic image for table
Table II.

Dipole moment and components of the quadrupole moment.

Generic image for table
Table III.

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).

Generic image for table
Table IV.

Liquid densities at .

Generic image for table
Table V.

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.

Generic image for table
Table VI.

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).

Loading

Article metrics loading...

/content/aip/journal/jcp/123/23/10.1063/1.2121687
2005-12-19
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A general purpose model for the condensed phases of water: TIP4P/2005
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/23/10.1063/1.2121687
10.1063/1.2121687
SEARCH_EXPAND_ITEM