Computer simulations of aqueous electrolyte solution/metal inferfaces
β Scribed by K. Heinzinger
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 762 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0378-3812
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π SIMILAR VOLUMES
Structural and dynamics properties of aqueous NaCl 1M solution were studied from molecular dynamics simulation data obtained with 2117 rigid water molecules, 40 Na + and 40 CI-at 293K. The stability of the local structures formed by ion pairs was determined first by their life times: 0.13, 0.14 and
The surface tensions of aqueous salt solutions of LiCl, KCl, and CsCl were measured as a function of concentration and temperature. By analyzing the results, the thermodynamic quantities of surface formation such as entropy (β¬s), Helmholtz free energy (β¬ f ), and energy of surface formation (β¬u) wer
The results of Molecular Dynamics simulations of a water lamella between platinum crystals and of water on a Pt(100) surface for different degrees of coverage are reported. The flexible BJH model of water is employed and the Pt-water interaction potential is derived from extended Hiickel molecular o