Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane
- PMID: 24493301
- DOI: 10.1007/s00894-014-2068-0
Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane
Abstract
The conformations of trialkylphosphates (alkyl = propyl, butyl, pentyl and hexyl) in various diluents were studied by molecular dynamics simulations. The population density of various conformers of trialkylphosphate in different diluents such as water and n-dodecane was determined. The Helmholtz energy change accompanied by the transition between various conformations was computed. The aggregation behavior of tributylphosphate in water and water-dodecane medium was studied.
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