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First-principles molecular dynamics study on aqueous sulfuric acid solutions
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10.1063/1.2718526
/content/aip/journal/jcp/126/15/10.1063/1.2718526
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/15/10.1063/1.2718526

Figures

Image of FIG. 1.
FIG. 1.

Water dimer and sulfuric acid monohydrate. Hydrogen bonds are denoted by dashed lines.

Image of FIG. 2.
FIG. 2.

(a) Radial distribution functions for . (b) Radial distribution functions for and O for the 1:3 system.

Image of FIG. 3.
FIG. 3.

Radial distribution functions for .

Image of FIG. 4.
FIG. 4.

Radial distribution functions for (of ).

Image of FIG. 5.
FIG. 5.

Radial distribution functions and their integrations for .

Image of FIG. 6.
FIG. 6.

Plots of square of the displacement of the proton vs time. The dotted lines denote the least squares fitting to the linear part of the curve.

Image of FIG. 7.
FIG. 7.

Average change of Cartesian coordinate under a uniform electric field of , where the difference from is shown: (a) of all hydrogen atoms and (b) of .

Image of FIG. 8.
FIG. 8.

Radial distribution functions and their integrations for (of ) with and without the inclusion of an electric field.

Tables

Generic image for table
Table I.

Details of simulation conditions.

Generic image for table
Table II.

Equilibrium structure of and . Bond lengths in Å and bond angles in degrees.

Generic image for table
Table III.

Fraction of each species generated upon dissociation of in water.

Generic image for table
Table IV.

Mobility and diffusion coefficient of protons.

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/content/aip/journal/jcp/126/15/10.1063/1.2718526
2007-04-19
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles molecular dynamics study on aqueous sulfuric acid solutions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/15/10.1063/1.2718526
10.1063/1.2718526
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