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Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water
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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 .


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Table I.

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

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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.

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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.

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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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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water