Determination of Activity Coefficients of di-(2-ethylhexyl) Phosphoric Acid Dimer in Select Organic Solvents Using Vapor Phase Osmometry

Gray, Michael; Zalupski, Peter R.; Nilsson, Mikael

doi:10.1080/07366299.2013.785870

Cited by 4 publications

(2 citation statements)

References 15 publications

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“…Moreover, the measured values from an experimental study characterizing the solubility parameter of HDEHP, specifically in the dimer form, 36 closely match estimates given by the group contribution method used in our work. This further suggests that the heat of vaporization related to the solubility parameter and thus the volatile unit for HDBP and HDEHP are dimers.…”

Section: Methods and Experimentssupporting

confidence: 81%

Molecular Dynamics Investigations of Dibutyl-phosphoric Acid—Parameterization and Dimerization

2018

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A reparameterized molecular dynamics force field for dibutyl-phosphoric acid (HDBP) has been developed. Parameterization was done using the general Amber force field, as a starting point. The density and dipole moment of bulk phase simulations compare well to that of known experimental values, and the heat of vaporization is comparable to an estimated empirical value. All values have been optimized to within 4%. The newly optimized force field was validated against the self-diffusion coefficient, matching experimental data to within 18%, which is a significant improvement compared to the nonoptimized force field. Further, a potential of mean force study was carried out to understand the behavior of hydrogen bonds in HDBP dimers. This required the determination of hydrogen bonding criteria that captures the behavior of the HDBP dimer and is reported in this work as well.

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Section: Methods and Experimentssupporting

confidence: 81%

Molecular Dynamics Investigations of Dibutyl-phosphoric Acid—Parameterization and Dimerization

2018

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“…More attention was given to binary D2EHPA–diluent systems. Thus, the density and viscosity of mixtures in the D2EHPA–kerosene system in a wide range of temperatures were given in refs and , and thermodynamic (activity coefficients) and volumetric properties of the D2EHPA–toluene system were also studied. , The density and viscosity of binary mixtures of D2EHPA with benzene, carbon tetrachloride and n -pentane, 1-alkanols (C1–C4, C8), and monosubstituted benzenes were obtained by Dalai et al All of the volumetric data were measured at the temperature not less than 303 K, while the extraction is usually performed at 298 K. Previously, we studied thermodynamic (including volumetric) properties of the D2EHPA– o -xylene system from 298.15 to 308.15 K …”

Section: Introductionmentioning

confidence: 99%

Volumetric Properties of the D2EHPA–o-Xylene–Neodymium (Samarium, Europium, Gadolinium, Terbium, Dysprosium) Di(2-ethylhexyl)phosphate Systems at 298.15 K

et al. 2018

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Densities of ternary solutions in the lanthanide di(2ethylhexyl)phosphate (LnA 3 , Ln = Nd, Sm, Eu, Gd, Tb, Dy)−D2EHPA−oxylene systems were measured by the vibrating tube densimeter at 298.15 K and atmospheric pressure. For the preparation of liquid mixtures under investigation, LnA 3 (Ln = Nd, Sm, Eu, Gd, Tb, Dy) were synthesized and characterized by powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), thermal gravimetric analysis (TGA), and chemical elemental analysis. Excess volumes of solutions were correlated by the Redlich−Kister equation. The maximum absolute deviation between experimental and calculated values of densities was found for the D2EHPA−o-xylene−TbA 3 system, and it was 6.3 × 10 −4 g• cm −3 . Densities of virtual liquid lanthanide di(2-ethylhexyl)phosphates were estimated as adjustable parameters. The impact of the impurities on the densities and excess volumes of solutions was investigated. The results obtained in this work may be of interest for extraction experiments where D2EHPA of different purity is usually used.

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Experimental study and modeling of vapor–liquid equilibria and excess molar volumes in the di-(2-ethylhexyl)phosphoric acid – toluene (cyclohexane, hexane, heptane) systems

Grigorash

Kurdakova

Коваленко

et al. 2021

The Journal of Chemical Thermodynamics

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Determination of Activity Coefficients of di-(2-ethylhexyl) Phosphoric Acid Dimer in Select Organic Solvents Using Vapor Phase Osmometry

Cited by 4 publications

References 15 publications

Molecular Dynamics Investigations of Dibutyl-phosphoric Acid—Parameterization and Dimerization

Molecular Dynamics Investigations of Dibutyl-phosphoric Acid—Parameterization and Dimerization

Volumetric Properties of the D2EHPA–o-Xylene–Neodymium (Samarium, Europium, Gadolinium, Terbium, Dysprosium) Di(2-ethylhexyl)phosphate Systems at 298.15 K

Experimental study and modeling of vapor–liquid equilibria and excess molar volumes in the di-(2-ethylhexyl)phosphoric acid – toluene (cyclohexane, hexane, heptane) systems

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