Computational Study of Molecular Structure and Self-Association of Tri‑n‑butyl Phosphates in n‑Dodecane

Tri-n-butyl phosphate (TBP) is an important extractant used in the solvent extraction process for recovering uranium and plutonium from used nuclear fuel. An atomistic molecular dynamics study was used to understand the fundamental molecular-level behavior of extracting agents in solution. Atomistic...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2015-01, Vol.119 (4), p.1588-1597
Main Authors: Vo, Quynh N, Hawkins, Cory A, Dang, Liem X, Nilsson, Mikael, Nguyen, Hung D
Format: Article
Language:English
Subjects:
Constants
Density
Dimerization
Mathematical models
Molecular structure
Phosphates
Plutonium
Solvent extraction
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Summary:Tri-n-butyl phosphate (TBP) is an important extractant used in the solvent extraction process for recovering uranium and plutonium from used nuclear fuel. An atomistic molecular dynamics study was used to understand the fundamental molecular-level behavior of extracting agents in solution. Atomistic parametrization was carried out using the AMBER force field to model the TBP molecule and n-dodecane molecule, a commonly used organic solvent. Validation of the optimized force field was accomplished through various thermophysical properties of pure TBP and pure n-dodecane in the bulk liquid phase. The mass density, dipole moment, self-diffusion coefficient, and heat of vaporization were calculated from our simulations and compared favorably with experimental values. The molecular structure of TBPs in n-dodecane at a dilute TBP concentration was examined based on radial distribution functions. 1D and 2D potential mean force studies were carried out to establish the criteria for identifying TBP aggregates. The dimerization constant of TBP in the TBP/n-dodecane mixture was also obtained and matched the experimental value.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp510365c