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. 2014 Feb;20(2):2068.
doi: 10.1007/s00894-014-2068-0. Epub 2014 Feb 4.

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

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

A S Suneesh et al. J Mol Model. 2014 Feb.

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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