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

Tri-n-butyl phosphate is an important extractant used in solvent extraction process for the recovery of uranium and plutonium from spent nuclear fuel. To understand the fundamental molecular level behavior of extracting agents in solution, an atomistic parameterization study was carried out using the AMBER force field to model TBP molecule and n-dodecane molecule, a commonly used organic solvent, for molecular dynamics simulations. For validation of the optimized force field, various thermophysical properties of pure TBP and pure n-dodecane in the bulk liquid phase such as mass density, dipole moment, self-diffusion coefficient and heat of vaporization were calculated and compared favorably with experimental values. The molecular structure of TBPs in n-dodecane at various TBP concentrations was examined based on radial distribution functions and 2D potential mean force, which was used as criteria for identifying TBP aggregates. The dimerization constant of TBP in n-dodecane was also obtained and matches the experimental value. The U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences funded the work performed by LXD.
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Journal Article
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Journal Name: Journal of Physical Chemistry B, 119(4):1588-1597
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
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Country of Publication:
United States
tri-n-butyl phosphate; solvent extraction; molecular dynamics simulations; reverse micelles; self-association