The adsorption of trichloroethene, C HCl , on clay mineral 2 3 surfaces in the presence of water has been modeled as an example describing a general program that uses molecular dynamics simulations to study the sorption of organic materials at the clay mineralraqueous solution interface. Surfaces o
Molecular dynamics simulations of the formation for NaCl cluster at the interface between the supersaturated solution and the substrate
β Scribed by Shinya Yamanaka; Atsuko Shimosaka; Yoshiyuki Shirakawa; Jusuke Hidaka
- Publisher
- Springer Netherlands
- Year
- 2009
- Tongue
- English
- Weight
- 497 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1388-0764
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π SIMILAR VOLUMES
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The behavior of Na and Cl ions over a total time of 1.5 ns ice basal planeyvacuum interface is simulated with the SPCyE q y model of water molecules at a temperature close to the coexistence point. It is found that the Na ion stays for almost the whole q simulation time in the top broad ice surface
## 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, largeβscale MD simulations require access to multicore clusters or supercomputer