Simulations of mass transport across liquid/liquid interfaces
Conference
·
OSTI ID:559939
- Pacific Northwest National Lab., Richland, WA (United States)
Classical molecular dynamics simulations are carried out to investigate transport processes of small organic solutes (methane and chloroform) and ions (Cesium) across the CCl{sub 4}-H{sub 2}O liquid/liquid interface with polarizable interaction potentials. It is found that the computed free energies of transfer decrease monotonically from bulk H{sub 2}O to bulk CCl{sub 4} for methane and chloroform and increase from bulk H{sub 2}O to bulk CCl{sub 4} for Cs{sup +} as expected. By decomposing the free energies into various components, insight on the correlation between molecular interactions and transfer free energy can be obtained. The mass transfer rates based on diffusion equations will also be discussed.
- OSTI ID:
- 559939
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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