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On the coupling between molecular diffusion and solvation shell exchange
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10.1063/1.1863172
/content/aip/journal/jcp/122/11/10.1063/1.1863172
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1863172
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

diffusion in ambient liquid water. Solid line, results from equilibrium simulation; dashed line, results only including portions of equilibrium run without exchanges; points, results from simulations including an effective “wall” between first and second hydration shells. (a) Ion mean square displacement; (b) ion velocity self-correlation function.

Image of FIG. 2.
FIG. 2.

Solid line, potential of mean force [Eq. (3)] between and a water molecule; dashed line, same plus the contribution of [Eq. (1)]; points, same plus the contribution of [Eq. (2)].

Image of FIG. 3.
FIG. 3.

diffusion in ambient liquid water. Solid line, results from equilibrium simulation; dashed line, results only including portions of equilibrium run without exchanges; points, results from simulations including an effective wall between first and second hydration shells. (a) Ion mean square displacement; (b) ion velocity self-correlation function.

Image of FIG. 4.
FIG. 4.

Random velocities for solute (gray circle) and solvent molecule (black circle). Also shown projections of both velocities on the intermolecular axis from which [Eq. (A4)] is defined.

Image of FIG. 5.
FIG. 5.

, probability for a solvent molecule to approach the solute. Thick line, ; dashed line, ; thin line, .

Image of FIG. 6.
FIG. 6.

, fraction of molecules having an inward velocity for each . Thick line, ; dashed line, ; thin line, .

Image of FIG. 7.
FIG. 7.

(a) Thick line, theoretical for in ambient liquid water; thin line, computed from MD simulation; (b) thin line, computed for in ambient liquid water; thick line, theoretical curve for .

Image of FIG. 8.
FIG. 8.

(a) Thick line, theoretical for in supercritical water ; thin line, computed from MD simulation; (b) thin line, computed for in supercritical water; thick line, theoretical curve for . Similar results are found at and .

Image of FIG. 9.
FIG. 9.

(a) Thick dashed line, theoretical for liquid Ar ; thin line, computed from MD simulation; (b) thin line, computed for liquid Ar, thick line, theoretical curve for .

Image of FIG. 10.
FIG. 10.

Domain of integration indicated by shaded area.

Image of FIG. 11.
FIG. 11.

Sketch of the volume of the ring at angle .

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/content/aip/journal/jcp/122/11/10.1063/1.1863172
2005-03-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the coupling between molecular diffusion and solvation shell exchange
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1863172
10.1063/1.1863172
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