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Hydration structure of salt solutions from ab initio molecular dynamics
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10.1063/1.4772761
/content/aip/journal/jcp/138/1/10.1063/1.4772761
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4772761

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions (upper panels) and their running coordination numbers (lower panels), for Na-O (left) and Na-H (right) obtained from different methods (see text).

Image of FIG. 2.
FIG. 2.

Distributions of coordination numbers based on various methods for (a) and (b) , calculated within the first minimum of the Na-O and K-O RDFs, respectively.

Image of FIG. 3.
FIG. 3.

O-M-O angular distribution functions of θ angle in the first solvation shell of and , calculated for all the waters found instantaneously within the first minimum of the Na-O and K-O RDFs, respectively.

Image of FIG. 4.
FIG. 4.

Radial distribution functions (upper panels) and their corresponding running coordination numbers (lower panels), for the K-O (left) and K-H (right) obtained from the different methods (see text).

Image of FIG. 5.
FIG. 5.

Radial distribution functions (upper panel) and their corresponding running coordination numbers (lower panels), for the Cl-O (left) and Cl-H (right) obtained from the different methods (see text).

Image of FIG. 6.
FIG. 6.

Distributions of coordination numbers based on various methods for in (a) NaCl (b) KCl systems.

Image of FIG. 7.
FIG. 7.

The time dependence of the continuous correlation functions for the escape dynamics of water molecules from the solvation shell of (a) in NaCl, (b) in KCl (c) in NaCl, and (d) in KCl, respectively.

Tables

Generic image for table
Table I.

Height of the first peak of the RDF , positions of the first peak of the RDF (in Å), and coordination number n αβ.

Generic image for table
Table II.

The average residence times (in ps) of water molecules in the first solvation shell.

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/content/aip/journal/jcp/138/1/10.1063/1.4772761
2013-01-03
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydration structure of salt solutions from ab initio molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4772761
10.1063/1.4772761
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