Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride

Journal Article · Wed Nov 01 04:00:00 EST 1995 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.470319· OSTI ID:118405

Chang, T; Peterson, K A; Dang, L X ^[1]

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1. Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)

It is noticed that the polarization energy is the dominant component of the total interaction of these ionic clusters, indicating the importance of including explicitly the polarization in the ionic interactions. In the study of Cs{sup +} solvation in liquid CCl{sub 4}, we observe a well-defined solvation shell around the Cs{sup +} with a coordination number of six CCl{sub 4} molecules. It is also found that Cs{sup +} induces a strong local orientational order in liquid CCl{sub 4}. Accurate {ital ab} {ital initio} electronic structure calculations were also carried out on the CCl{sub 4} dimer and the Cs{sup +}(CCl{sub 4}) cluster to compare to the results from the molecular dynamics simulations. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

• Research Organization: Pacific Northwest National Laboratory
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 118405
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
CARBON TETRACHLORIDE
INTERFACES
LIQUIDS
MOLECULE-MOLECULE COLLISIONS
POLARIZABILITY
POTENTIALS
SIMULATION
SOLVATION
STRUCTURAL MODELS
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES