The enthalpies of mixing of organophosphate esters with hydrocarbons

Marcus, Yizhak; Kolařík, Z.

doi:10.1007/bf00650791

Cited by 5 publications

(1 citation statement)

References 18 publications

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“…In this conformation, hydrogen bonds form between two molecules to create an eight-membered ring, as shown in Figure . However, under certain conditions, it may contribute to the existence of a larger structural hierarchy. − The sizes range from small dimers to large reverse micelles, which can eventually lead to a third phase. Such large aggregates may cause process disruptions and criticality events as fissile materials concentrate within the third phase. − Beyond this, what aggregate formation means for synergism, ion selectivity, and extraction efficiency is not yet fully understood…”

Section: Introductionmentioning

confidence: 99%

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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