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Individual degrees of freedom and the solvation properties of water
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10.1063/1.4732514
/content/aip/journal/jcp/137/2/10.1063/1.4732514
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/2/10.1063/1.4732514

Figures

Image of FIG. 1.
FIG. 1.

Direct interaction of microwaves with bulk water molecules through physical mechanisms of dipolar polarization and ionic conduction is in this work replaced by a theoretical model with elevated rotational temperature of the water medium. This replacement model is then for the first time applied to computationally study the effect of microwaves on solvation properties of water.

Image of FIG. 2.
FIG. 2.

MSD/6t as a function of translational, vibrational, and rotational temperature. At T r = T t = T v = 300 K we plot the result of the reference equilibrium simulation. The increase of vibrational temperature does not have any effect on the water diffusion (the curve is on top of the reference curve), which is slightly affected by the increase of rotational temperature. However, we can observe a strong dependence on translational temperature, where water molecules move much faster for T t > 300 K (the diffusion is not Brownian) than in the equilibrium case.

Image of FIG. 3.
FIG. 3.

Flexible TIP3P water IR spectra as a function of increasing rotational (a), translational (b), and vibrational (c) temperature, respectively. The other two temperatures are held constant at 300 K.

Image of FIG. 4.
FIG. 4.

Site-site radial distribution function for flexible TIP3P water oxygens g OO (r) and its dependence on increasing rotational (a), translational (b), and vibrational (c) temperature, respectively. The other two temperatures are held constant at 300 K.

Image of FIG. 5.
FIG. 5.

Potassium-flexible TIP3P water oxygen g SO (r) radial distribution function and its dependence on increasing rotational (a), translational (b), and vibrational (c) temperature, respectively. The other two temperatures are held constant at 300 K.

Image of FIG. 6.
FIG. 6.

Neon-flexible TIP3P water oxygen g SO (r) radial distribution function and its dependence on increasing rotational (a), translational (b), and vibrational (c) temperature, respectively. The other two temperatures are held constant at 300 K.

Tables

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Table I.

Flexible TIP3P water diffusion coefficients D as a function of increasing rotational, translational, and vibrational temperature. The error bar is roughly 2%.

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Table II.

Flexible TIP3P water orientational correlation times for l = 1 as a function of increasing rotational, translational, and vibrational temperature obtained on the linear portion of the graph depicting dependence of logarithm of single molecule orientational autocorrelation function on time in the time interval from 1.0 to 10 ps. The error bar is roughly 10%.

Generic image for table
Table III.

Average electrostatic water-water interaction energies , average van der Waals water-water interaction energies , and water hydration free energies in pure water ΔG h as a function of increasing rotational, translational and vibrational temperature.

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Table IV.

Average electrostatic potassium-water interaction energies , average van der Waals potassium-water interaction energies , and potassium hydration free energies ΔG h as a function of increasing rotational, translational and vibrational temperature.

Generic image for table
Table V.

Average dispersion neon-water interaction energies , and neon hydration free energies ΔG h as a function of increasing rotational, translational and vibrational temperature.

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/content/aip/journal/jcp/137/2/10.1063/1.4732514
2012-07-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Individual degrees of freedom and the solvation properties of water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/2/10.1063/1.4732514
10.1063/1.4732514
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