Molecular dynamics simulation of water beween two ideal classical metal walls

J. Hautman; J. W. Halley; Y.-J. Rhee

doi:10.1063/1.457481

journal article Jul 01, 1989

Molecular dynamics simulation of water beween two ideal classical metal walls

J. Hautman J. W. Halley Y.-J. Rhee

The Journal of Chemical Physics Vol. 91 No. 1 pp. 467-472 · AIP Publishing

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Abstract

We have simulated a slab of water with two-dimensional periodic boundary conditions between two metallic walls. The entire compliment of charges, arising from periodic reproductions and from classical images in the metal, are included explicitly by mapping onto a problem with three-dimensional periodicity which is handled by usual Ewald summation methods. Results are presented for charged and uncharged surfaces, permitting an estimate of the differential capacitance arising from the layer of water near the walls. The estimate is about a factor of 2 smaller than the observed differential capacitance of metal–aqueous electrolyte interfaces.

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Citations

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References

Details

Published: Jul 01, 1989
Vol/Issue: 91(1)
Pages: 467-472

Authors

J

J. Hautman

School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455

J

J. W. Halley

School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455

Y

Y.-J. Rhee

School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455

Cite This Article

J. Hautman, J. W. Halley, Y.-J. Rhee (1989). Molecular dynamics simulation of water beween two ideal classical metal walls. The Journal of Chemical Physics, 91(1), 467-472. https://doi.org/10.1063/1.457481

Molecular dynamics simulation of water beween two ideal classical metal walls

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