Molecular dynamics simulation of water between two ideal classical metal walls

J. Hautman, J. W. Halley, Y. J. Rhee

Research output: Contribution to journalArticlepeer-review

89 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)467-472
Number of pages6
JournalThe Journal of chemical physics
Issue number1
StatePublished - Jan 1 1989

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