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Literature DB >> 24493301

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

A S Suneesh¹, G V S Ashok Kumar, K Gururaj, K A Venkatesan, M C Valsa Kumar, P R Vasudeva Rao.

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.

Entities: Chemical

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Year: 2014 PMID： 24493301 DOI： 10.1007/s00894-014-2068-0

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

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7 in total

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

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