Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane.
J Mol Model
; 20(2): 2068, 2014 Feb.
Article
em En
| MEDLINE
| ID: mdl-24493301
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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01-internacional
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MEDLINE
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Idioma:
En
Revista:
J Mol Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2014
Tipo de documento:
Article
País de afiliação:
Índia