1.
J Mol Model
; 20(2): 2068, 2014 Feb.
Artículo
en Inglés
| MEDLINE
| ID: mdl-24493301
RESUMEN
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.