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Solvation shell dynamics studied by molecular dynamics simulation in relation to the translational and rotational dynamics of supercritical water and benzene
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10.1063/1.2780871
/content/aip/journal/jcp/127/17/10.1063/1.2780871
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2780871
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The probability of finding a molecule with other surrounding molecules for water (a) at and (b) at 0.01 and ; the probability of finding a molecule with for water (c) at and (d) at 0.01 and ; for benzene (e) at and (f) at 0.01 and . The solid and dashed lines in (a), (c), and (e) represent and at a supercritical temperature of and at an ambient state, respectively. The numbers in (a), (c), and (e) represent the bulk density in the unit of . (g) The average of the solvation number divided by the bulk density as a function of the bulk density . Open symbols represent the values at an ambient state.

Image of FIG. 2.
FIG. 2.

The relaxation time of the solvation shell as a function of the solvation number ; (a) water at supercritical states of and and at an ambient state of and and (b) benzene (OPLS-AA) at supercritical states of and and at an ambient state of and . (c) of water conditioned by the number of hydrogen bonding as a function of . The filled and open symbols represent at a supercritical temperature of and at an ambient state, respectively. For each and , the data at supercritical states correspond to the bulk densities of (a) , (b) , and (c) from top to bottom.

Image of FIG. 3.
FIG. 3.

The self-diffusion coefficients of water and benzene plotted against the density in the form of the product . The filled and open symbols represent at a supercritical temperature of and at an ambient state, respectively.

Image of FIG. 4.
FIG. 4.

The velocity autocorrelation time as a function of the solvation number ; (a) water at supercritical states of and and at an ambient state of and and (b) benzene (OPLS-AA) at supercritical states of and and at an ambient state of and . The filled and open symbols represent at a supercritical temperature of and at an ambient state, respectively. For each , the data at supercritical states correspond to the bulk densities of (a) and (b) from top to bottom.

Image of FIG. 5.
FIG. 5.

The ratio plotted against the density for water, benzene (OPLS-AA), and LJ. The filled and open symbols represent at a supercritical temperature of and at an ambient state, respectively.

Image of FIG. 6.
FIG. 6.

The normalized velocity autocorrelation function of water at for 1, (b) 5, (c) 10, and (d) 14. The data correspond to the bulk densities of from top to bottom. The data are absent at for , 10, and 14, at for , 10, and 14, at for and 14, at for and 14, at for , at for , at for , 5, and 10, and at 1.2 and due to the negligible probabilities for the corresponding .

Image of FIG. 7.
FIG. 7.

The normalized velocity autocorrelation function of benzene at for 1, (b) 5, (c) 10, and (d) 14. The data correspond to the bulk densities of from top to bottom. The data are absent at for , 10, and 14, at for , 10, and 14, at for and 14, at for and 14, at for , at for and 5, and at for , 5, and 10 due to the negligible probabilities for the corresponding .

Image of FIG. 8.
FIG. 8.

The angular momentum correlation time as a function of the solvation number ; (a) water at supercritical states of and and at an ambient state of and and (b) benzene (OPLS-AA) at supercritical states of and and at an ambient state of and . The filled and open symbols represent at a supercritical temperature of and at an ambient state, respectively.

Image of FIG. 9.
FIG. 9.

The reorientational correlation time as a function of the solvation number ; (a) water at supercritical states of and and at an ambient state of and and (b) benzene (OPLS-AA) at supercritical states of and and at an ambient state of and . The filled and open symbols represent at a supercritical temperature of and at an ambient state, respectively.

Image of FIG. 10.
FIG. 10.

The ratios (a) and (b) plotted against the density for water and benzene. The filled and open symbols represent and at a supercritical temperature of and at an ambient state, respectively.

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/content/aip/journal/jcp/127/17/10.1063/1.2780871
2007-11-06
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvation shell dynamics studied by molecular dynamics simulation in relation to the translational and rotational dynamics of supercritical water and benzene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2780871
10.1063/1.2780871
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