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Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005
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10.1063/1.3175694
/content/aip/journal/jcp/131/2/10.1063/1.3175694
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3175694

Figures

Image of FIG. 1.
FIG. 1.

Kinetic rotational energy from PIMC simulations of the isolated molecule (filled circles) as a function of temperature. Between 10 and 50 replicas have been used depending on the temperature. There is a good agreement between the simulation data and the rotational energy obtained from the theoretical partition function of an asymmetric top having the geometry (solid line). The magnitude of the error is less than the size of the symbols shown.

Image of FIG. 2.
FIG. 2.

Radial distribution function of ice for TIP4P/2005 (dashed green line) and (solid red line) at 250 K and . The blue dotted line corresponds to the experimental data of Soper at 220 K (Ref. 73).

Image of FIG. 3.
FIG. 3.

Radial distribution function of ice II for TIP4P/2005 (dashed green line) and (solid red line) at 123 K and .

Image of FIG. 4.
FIG. 4.

Radial distribution function of ice VI for TIP4P/2005 (dashed green line) and (solid red line) at 225 K and .

Image of FIG. 5.
FIG. 5.

Equations of state for ice at . Classical TIP4P/2005 model (gray dot-dashed line/filled triangles) (Ref. 74), experimental data (red solid line) (Ref. 75), (blue dotted line/filled squares), and the new TIP4PQ/2005 model (black double-dotted line/filled circles). The error in the density is of order .

Image of FIG. 6.
FIG. 6.

Plot of the total energy of ices , II, III, V, and VI at low temperatures for for . Lines correspond to the fit . The error in the total energy is of order .

Image of FIG. 7.
FIG. 7.

Radial distribution function of ice for the TIP4PQ/2005 model using PIMC (dashed blue line) compared to the classical TIP4P/2005 model (dotted red line) and with experimental data (solid red line) (Ref. 96) at 77 K and .

Image of FIG. 8.
FIG. 8.

Plot of the total energy of ices , II, III, V, and VI at low temperatures for for the TIP4PQ/2005 model. Lines correspond to the fit . The error in the total energy is of order .

Tables

Generic image for table
Table I.

Parameters for both the TIP4P/2005 and the TIP4PQ/2005 models. The distance between the oxygen and hydrogen sites is . The angle, in degrees, formed by hydrogen, oxygen, and the other hydrogen atom is denoted by . The Lennard-Jones site is located on the oxygen with parameters and . The charge on the proton is . The negative charge is placed in a point at a distance from the oxygen along the H–O–H bisector.

Generic image for table
Table II.

Results for the model for the systems studied along with a comparison with classical results for the same model. All energies are in units of kcal/mol and the densities are in . The errors (in kcal/mol) are in , in , in , in , and in .

Generic image for table
Table III.

Oxygen-oxygen radial distribution function of ice for various water models at 250 K and .

Generic image for table
Table IV.

Results for the model for the low temperature ice phases at a pressure of 1 bar. The energies are in units of kcal/mol and the densities are in . The errors (in kcal/mol) are in , in , in , in , and in .

Generic image for table
Table V.

Comparison of the energies at 0 K for a selection of phases for both the and the TIP4PQ/2005 models as well as results for the classical TIP4P/2005 model (Ref. 78). The energies are in units of kcal/mol. The lowest energy (most stable phase) is shown in bold font. The lower section provides the relative energies with respect to ice II.

Generic image for table
Table VI.

PIMC results for the TIP4PQ/2005 model for the systems studied and their relation to the experimental densities. All energies are in units of kcal/mol and the densities are in . The errors (in kcal/mol) are in , in , in , in , and in .

Generic image for table
Table VII.

Unit cell parameters for the TIP4PQ/2005 model for a selection of ice phases. Experimental values are from Table 11.2 of Ref. 2. Note that for ice II the hexagonal unit cell rather than the rhombohedral unit cell is given. All distances are in angstrom.

Generic image for table
Table VIII.

PIMC results for the TIP4PQ/2005 model for the low temperature ice phases at a pressure of 1 bar. All energies are in units of kcal/mol and the densities are in . The errors (in kcal/mol) are in , in , in , in , and in .

Generic image for table
Table IX.

Estimates of the coexistence pressures (in bar) for the TIP4PQ/2005 model extrapolated to 0 K. Experimental values are taken from the work of Whalley (Ref. 36) and the values for the classical TIP4P/2005 model are from Ref. 78.

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/content/aip/journal/jcp/131/2/10.1063/1.3175694
2009-07-14
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3175694
10.1063/1.3175694
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