Molecular dynamics simulation of clusters, liquid, and interface of carbon tetrachloride
Conference
·
OSTI ID:126850
- Pacific Northwest Lab., Richland, WA (United States)
A five-site polarizable carbon tetrachloride (CCl4) interaction potential model has been developed that reproduces reasonably well the structural and thermodynamic properties of bulk liquid CCl4. Molecular dynamics simulations with this potential are carried out to investigate the CCl4 vapor-liquid interface. The structure of the interface is characterized by the density profile and the molecular orientation analyses. A detailed study of salvation properties of Cs+ in small CCl4 clusters and bulk CCl4 will also be presented.
- OSTI ID:
- 126850
- Report Number(s):
- CONF-950402--
- Country of Publication:
- United States
- Language:
- English
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