1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The properties of ion-water clusters. II. Solvation structures of , , and clusters as a function of temperature
Rent:
Rent this article for
USD
10.1063/1.2149375
/content/aip/journal/jcp/124/2/10.1063/1.2149375
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/2/10.1063/1.2149375

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Typical parallel basin-hopping trajectories (energy against Monte Carlo step number).

Image of FIG. 2.
FIG. 2.

(Color online) Structures for the putative global minimum: (a) , (b) , and (c) .

Image of FIG. 3.
FIG. 3.

(Color online) cluster distribution function. (a) Harmonic from the superposition approximation. (b) PBHaT calculation of . Darker colors show water density while lighter colors show density.

Image of FIG. 4.
FIG. 4.

(Color online) Caloric curve, excluding the kinetic degrees of freedom, for calculated by fluctuation formula of Eq. (14) (solid circles), using the harmonic-superposition-derived partition function (red curve) and from Swendsen-Ferrenberg, multihistogramming (green curve).

Image of FIG. 5.
FIG. 5.

(Color online) cluster distribution function. (a) Harmonic from superposition approximation. (b) PBHaT calculation of . Darker colors show water density while lighter colors show density.

Image of FIG. 6.
FIG. 6.

(Color online) cluster distribution function. (a) Harmonic from superposition approximation. (b) PBHaT calculation of . Darker colors show water density while lighter colors show density.

Image of FIG. 7.
FIG. 7.

(Color online) cluster distribution function. (a) Harmonic from superposition approximation. (b) PBHaT calculation of . Darker colors show water density while lighter colors show density.

Tables

Generic image for table
Table I.

Polynomial coefficients for the model. The units are in . As and example, the coefficients governing the interaction are found in the third row, second column of numbers so that . Because of the low polarizability of the cation, an adequate sodium-sodium interaction can be described using electrostatics alone and the coefficients are zero. The and interactions are not used in this work but are included for completeness.

Loading

Article metrics loading...

/content/aip/journal/jcp/124/2/10.1063/1.2149375
2006-01-13
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The properties of ion-water clusters. II. Solvation structures of Na+, Cl−, and H+ clusters as a function of temperature
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/2/10.1063/1.2149375
10.1063/1.2149375
SEARCH_EXPAND_ITEM