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Solvation in supercritical water
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10.1063/1.2194012
/content/aip/journal/jcp/124/20/10.1063/1.2194012
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2194012

Figures

Image of FIG. 1.
FIG. 1.

Radial distrubution functions of oxygen and hydrogen atoms of water molecules around the atomic sites of the IP and NP solutes. In (a) and (b), the SPC (—) and TAB/10D (⋯) results for around the negative site of IP are compared under ambient conditions. In (c)–(f), only the results obtained with the SPC potential in SCW are presented.

Image of FIG. 2.
FIG. 2.

Number of water molecules surrounding (a) an atomic site of NP and (b) a (–) site of IP: SC66 (—) and SC07 (––). The scaled number is plotted as a dotted line.

Image of FIG. 3.
FIG. 3.

Probability distribution of the solvent electric field at the center of the solute, projected along its molecular axis: (a) NP and (b) IP. The SPC potential model was employed in the simulations.

Image of FIG. 4.
FIG. 4.

(a) and (b) of TAB/10D and SPC water under ambient conditions.

Image of FIG. 5.
FIG. 5.

(a) and (b) of SPC water under supercritical conditions.

Image of FIG. 6.
FIG. 6.

Time evolution of the radial distrubution of H atoms of SPC water around the negative site of the solute subsequent to an instantaneous change in the solute charge distribution.48 The hydrogen distributions in (a), (c), and (e) describe the structural relaxation of water associated with in AW, SC66, and SC07, respectively. The corresponding distributions in the opposite case are exhibited in (b), (d), and (f). For clarity, plots of the radial distributions at later times are shifted upwards from the initial distribution according to its time evolution.

Image of FIG. 7.
FIG. 7.

Time evolution of the radial distrubution of oxygen atoms of SPC water around the negative site of the solute. Details are the same as in Fig. 6.

Image of FIG. 8.
FIG. 8.

Contributions of rotational and translation motions of SPC water molecules to the relaxation of (in units of kcal/mol) following the instantaneous changes in the solute charge distributions (Ref. 48). Details are the same as in Fig. 6.

Image of FIG. 9.
FIG. 9.

Comparison of (––) and (—) in SC07 and SC66. (a) SPC and (b) TAB/10D potential models were used.

Tables

Generic image for table
Table I.

MD results for solvation in TAB/10D water.

Generic image for table
Table II.

MD results for solvation in SPC water.

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/content/aip/journal/jcp/124/20/10.1063/1.2194012
2006-05-24
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvation in supercritical water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2194012
10.1063/1.2194012
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