Plot of the dependence of the calculated absolute entropy on the simulation time.
Probability as a function of elapsed time for single hydrogen bond in SPC water at .
(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 .
Monomer geometry, Lennard-Jones parameters, and partial charges describing the water-water interactions.
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.
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.
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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