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Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water
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10.1063/1.2018637
/content/aip/journal/jcp/123/10/10.1063/1.2018637
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/10/10.1063/1.2018637

Figures

Image of FIG. 1.
FIG. 1.

Plot of the dependence of the calculated absolute entropy on the simulation time.

Image of FIG. 2.
FIG. 2.

Probability as a function of elapsed time for single hydrogen bond in SPC water at .

Image of FIG. 3.
FIG. 3.

(a) Contributions and calculated according to Eqs. (8) and (9) as a function of the radius ; (b) absolute entropy of the SPC water calculated from Eqs. (2)–(4) as a function of radius ; and (c) molecule-molecule (between centers of mass) radial distribution function for SPC water. Total simulation time .

Tables

Generic image for table
Table I.

Monomer geometry, Lennard-Jones parameters, and partial charges describing the water-water interactions.

Generic image for table
Table II.

Description of the results of entropy calculations for SPC water as a function of time using Eq. (5). deg—angle step, —simulation time, —number of collected, results, —fitted value of absolute entropy and std—average standard deviation of the results from the fitting line.

Generic image for table
Table III.

Calculated values of the absolute entropy for various models of water. Calculations were carried out using the following steps of integration in Eq. (4): , ; for all the systems simulation time is equal to 60 ns.

Generic image for table
Table IV.

Mean number of hydrogen bonds per water molecule ; mean lifetime of single hydrogen bond ; mean lifetime of hydrogen atom in the nonbonded state ; mean lifetime of water molecule in the bonded state and in the nonbonded state ; and mean energy of hydrogen bond (see text).

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/content/aip/journal/jcp/123/10/10.1063/1.2018637
2005-09-09
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/10/10.1063/1.2018637
10.1063/1.2018637
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