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Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane
A S Suneesh1, G V S Ashok Kumar, K Gururaj
1Fuel Chemistry Division, Indira Gandhi Center for Atomic Research, Kalpakkam, 603 102, India.
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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