Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane.
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.
Fuel Chemistry Division, Indira Gandhi Center for Atomic Research, Kalpakkam, 603 102, India.
A S
AS
Suneesh
G V S
GV
Ashok Kumar
K
K
Gururaj
K A
KA
Venkatesan
M C
MC
Valsa Kumar
P R
PR
Vasudeva Rao
D000473:Alkanes / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010710:Phosphates / Q000737:chemistry*; D014618:Vacuum; D014867:Water / Q000737:chemistry*
D000473:Alkanes; D010710:Phosphates; D014867:Water; C007548:n-dodecane