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A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport
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10.1063/1.4798457
/content/aip/journal/jcp/138/17/10.1063/1.4798457
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4798457

Figures

Image of FIG. 1.
FIG. 1.

Illustration of generalized charge distribution around each atomic site.

Image of FIG. 2.
FIG. 2.

Comparison of pair potentials (a) OH pair (b) HH pair, used in model vs. the pairwise potentials used by Bresme, and Lemberg and Stillinger.

Image of FIG. 3.
FIG. 3.

Proton transfer event accompanied by effective electron transfer from acceptor to donor oxygen site.

Image of FIG. 4.
FIG. 4.

(a)–(f) Water-dimer potential energy scans. The water molecules are approached in different relative orientations and the model energy is matched with the corresponding energy. The calculations were performed at MP2/6-311(++)G (3df,2pd).

Image of FIG. 5.
FIG. 5.

Model pair correlation function vs. experimental for oxygen-oxygen, oxygen-hydrogen, and hydrogen-hydrogen pairs.

Image of FIG. 6.
FIG. 6.

(a) The velocity auto-correlation function, used to calculate self-diffusion coefficient. (b) The shear-stress auto-correlation function, used to calculate viscosity.

Image of FIG. 7.
FIG. 7.

Potential energy surface for proton transfer along the axis joining the two oxygen sites: (a) symmetric case, (b) electric field applied along the PT axis.

Tables

Generic image for table
Table I.

List of model parameter values.

Generic image for table
Table II.

Properties of liquid water models and experiments at ambient temperature: temperature (K), density ρ (gm/cc), vaporization energy (KJ/mol), pressure (Kbar), self-diffusion coefficient for oxygen (×10 cm/s), viscosity ν (cP), dipole moment μ (Debye), and relative dielectric constant ɛ. Blank entries indicate no results provided in original sources.

Generic image for table
Table III.

Model predicted activation energy vs. activation.

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/content/aip/journal/jcp/138/17/10.1063/1.4798457
2013-05-01
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4798457
10.1063/1.4798457
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