Adsorption deposition and dissolution at charged metal surfaces
- IBM Almaden Research Center, San Jose, CA (United States)
- Lawrence Livermore National Lab., CA (United States)
Classical molecular dynamics with constant (N,V,T) and either constant electric potential or constant surface charge (you cannot have both) is used to model electric double layers of simple aqueous electrolytes between charged metal surfaces and make comparisons with Gouy-Chapman theory. The emphasis in these calculations is on differential and integral capacitance. In simple calculations we model the surface as flat and featureless and in more advanced models we use surface potentials that describe the atomic topography and the tendency of water molecules to adsorb top site with oxygen down. All electric fields are calculated without cut-offs by the fast multipole method of Greengard and Rokhlin. The simulations show: compact, diffuse, surface oriented water layers and an identifiable bulk zone. The electric field and potential across the cell deviate considerably from Gouy-Chapman predictions due to finite size of atoms, water layering and electrostatic quadrupole effects. If time permits we will describe how these constant electric potential simulations can be extended to metal deposition and dissolution.
- OSTI ID:
- 539898
- Report Number(s):
- CONF-960807-; TRN: 97:004029-0032
- Resource Relation:
- Conference: 212. national meeting of the American Chemical Society (ACS), Orlando, FL (United States), 25-30 Aug 1996; Other Information: PBD: 1996; Related Information: Is Part Of 212th ACS national meeting; PB: 1830 p.
- Country of Publication:
- United States
- Language:
- English
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