A Molecular Dynamics Study of Tributyl Phosphate and Diamyl Amyl Phosphonate Self-Aggregation in Dodecane and Octane

The Journal of Physical Chemistry. B
Michael J ServisJenifer C Braley

Abstract

A molecular dynamics model for tributyl phosphate (TBP) and diamyl amyl phosphonate (DAAP) is presented using the Generalized AMBER Force Field (GAFF) and the AM1-BCC method for calculated atomic charges with a modification to the phosphorus-containing dihedral parameters. The density and average molecular dipole in a neat liquid simulation, and dimerization in dodecane and octane diluents, compare favorably to experimental values. At low extractant concentration, investigation of the dimer structure reveals the offset "head-to-head" orientation as the predominant structure over a range of TBP and DAAP concentrations with a phosphoryl oxygen separation distance between dimerized extractants of 3-5.5 Å. At high extractant concentrations, a graph analysis of extractant aggregates was used to determine concentrations of each aggregate size and the average coordination number, which gives a measure of the linearity of the aggregates. For aggregates up to 7 extractant molecules, the mean free energy of association per molecule was found to be 0.55-0.59 and 0.72 kcal/mol for TBP and DAAP, respectively. In both diluents, TBP formed large aggregates more frequently than DAAP, and those aggregates were more nonlinear than their DAAP equ...Continue Reading

References

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Mar 1, 2008·Journal of Chemical Theory and Computation·Berk HessErik Lindahl

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Citations

Apr 19, 2017·Physical Chemistry Chemical Physics : PCCP·Michael J ServisJenifer C Braley
Nov 30, 2018·Physical Chemistry Chemical Physics : PCCP·Michael J Servis, Aurora E Clark
Mar 11, 2020·Physical Chemistry Chemical Physics : PCCP·Michael J ServisAurora E Clark
Jul 12, 2016·The Journal of Physical Chemistry. B·Quynh N VoHung D Nguyen
Jun 20, 2020·ACS Applied Materials & Interfaces·Azhad U ChowdhuryBenjamin Doughty

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