Molecular Dynamics Modeling of Electric Double Layers with Spectroscopic Applications
IBM ALMADEN RESEARCH CENTER SAN JOSE CA
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Molecular dynamics is used to model the structure and dynamics of electric double layers at a charged metal surface and to ask questions of spectroscopic interest. In particular What is the molecular basis for changing the position of the outer Helmholtz plane OHP thereby tuning the electric field across the inner layer Another topic is the microscopic basis of modulation spectroscopies like SNIFTIRS. Our MD simulations of an immersed electrode show features corresponding to compact layer, diffuse layer, highly oriented water layer next to the metal when the electrode is charged and ions are present, penetration of nominally diffuse layer species into inner layer, ion pair formation between contact adsorbed ion and diffuse layer ion when the electrode is uncharged, poorly oriented surface water when the electrode is uncharged. All these properties arise from the model with the restriction that charge on the metal and aqueous phase sums to zero.
- Physical Chemistry
- Electricity and Magnetism
- Atomic and Molecular Physics and Spectroscopy