A molecular dynamics study of bulk liquid, liquid-vapor, and liquid-liquid interfaces of carbon tetrachloride
Conference
·
OSTI ID:215129
- Pacific Northwest Lab., Richland, WA (United States)
Using classical molecular dynamics techniques, a five-site polarizable carbon tetrachloride(CCl{sub 4}) interaction potential model has been developed, which reproduces reasonably well the structural and thermodynamic properties of bulk liquid CCl{sub 4}. With this potential, we carried out computer simulations to investigate the CCl{sub 4} vapor-liquid and the CCl{sub 4}-H{sub 2}O liquid-liquid interface. The structures of the interfaces can be characterized by the density profile, radial distribution functions, and the molecular orientation analyses. In addition, molecular dynamics simulations also enable us to obtain detailed solvation properties of Cs{sup +} in bulk CCl{sub 4}.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 215129
- Report Number(s):
- CONF-950801--
- Country of Publication:
- United States
- Language:
- English
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