Molecular dynamics study of an iodide and a lithium ion at the water-liquid mercury interface
✍ Scribed by Gergely Tóth; Karl Heinzinger
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 439 KB
- Volume
- 245
- Category
- Article
- ISSN
- 0009-2614
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The density distribution of an iodide ion in the vicinity of a water/platinum interface has been calculated by classical molecular dynamics simulations based on painvise additive interaction potentials. The approach of the iodide ion to the surface is strondy sterically hindered by the layer of adso
The structural and dynamical properties of water next to the Pt( 111) and Pt( 100) surfaces were investigated using molecular dynamics simulations. At 300 K, the water layer adjacent to the surface displays solid-like properties. The adsorption sites for the water molecules are determined by the loc
## Abstract Molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide an atomistic view of chemical systems and processes that is not obtainable through experiment. However, large‐scale MD simulations require access to multicore clusters or supercomputer