Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane

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.