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Aqueous interaction site integral-equation theory that exactly takes into account intramolecular correlations
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10.1063/1.4758072
/content/aip/journal/jcp/137/15/10.1063/1.4758072
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/15/10.1063/1.4758072
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions g OO(r) for solute O with solvent O, g OH(r) for solute O with solvent H, g HO(r) for solute H with solvent O, and g HH(r) for solute H with solvent H obtained from the MD simulation (black lines with circles), 3D-RISM-HNC (blue dashed lines), 3D-RISM-KH (green solid lines), and 3D-RISM-KH-RBC (purple dashed-dotted lines) at the ambient condition (T = 300 K and P = 1 bar).

Image of FIG. 2.
FIG. 2.

Radial distribution functions g OO(r) for solute O with solvent O, g OH(r) for solute O with solvent H, g HO(r) for solute H with solvent O, and g HH(r) for solute H with solvent H obtained from the MD simulation (black lines with circles), AXIS-HNC (red solid lines), and 3D-RISM-HNC (blue dashed lines) at the ambient condition (T = 300 K and P = 1 bar).

Image of FIG. 3.
FIG. 3.

Radial distribution functions g OO(r) for solute O with solvent O, g OH(r) for solute O with solvent H, g HO(r) for solute H with solvent O, and g HH(r) for solute H with solvent H obtained from the MD simulation (black lines with circles), AXIS-HNC (red solid lines), and 3D-RISM-HNC (blue dashed lines) at the supercritical condition (T = 673 K and P = 800 bar).

Image of FIG. 4.
FIG. 4.

Radially averaged Boltzmann factor for the intramolecular bridge function F OO(r) for solute O with solvent O, F OH(r) for solute O with solvent H, F HO(r) for solute H with solvent O, and F HH(r) for solute H with solvent H at the ambient condition (T = 300 K and P = 1 bar, black solid lines) and the supercritical condition (T = 673 K and P = 800 bar, red dashed lines). Corresponding factors from the repulsive bridge correction proposed by Kovalenko and Hirata (KH-RBC) at the ambient condition are also included in each panel (purple dashed-dotted lines).

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/content/aip/journal/jcp/137/15/10.1063/1.4758072
2012-10-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Aqueous interaction site integral-equation theory that exactly takes into account intramolecular correlations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/15/10.1063/1.4758072
10.1063/1.4758072
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