Development of polarizable chloroform potential and its applications to chloroform-water liquid-liquid interface
Conference
·
OSTI ID:370189
- Pacific Northwest National Lab., Richland, WA (United States)
An all-atom polarizable chloroform (CHCl{sub 3}) potential model has been developed using the classical molecular dynamics techniques. This potential is shown to reproduce reasonably well the structural, dynamical, and thermodynamic properties of bulk liquid CHCl{sub 3} at various temperatures and pressures. With this potential, we carried out computer simulations to investigate the CHCl{sub 3}-H{sub 2}O liquid/liquid interface. Detailed structural and electrical properties at the interface will be analyzed via the density profile, radial distribution functions, molecular orientation, hydrogen bonding, and the z-dependent dipole distributions. Comparison will also be made to the results of the CCl{sub 4}-H{sub 2}O liquid/liquid interface.
- OSTI ID:
- 370189
- Report Number(s):
- CONF-960376--
- Country of Publication:
- United States
- Language:
- English
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