Can I read Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction on EtoBox?

Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction by Simon Stemplinger; Magali Duvail; Jean-François Dufrêche is a Chemical Engineering article available to read on EtoBox.

What is Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction about?

The spontaneous packing parameter and the bending rigidity of small reverse aggregates similar to reverse micelles in different diluents have been investigated. The considered system consisting of a common extractant (DMDOHEMA), a lanthanide salt (Eu(NO 3 ) 3 ) and water in various n-alkanes (n-heptane, n-nonane and n-dodecane) has been studied using molecular dynamics simulations to the obtain penetration behavior of different diluents. Umbrella sampling and fluctuation theory have been used to yield the bending rigidity. Different approaches for the determination of the packing parameter have been applied. For the most reproducible methodology a spontaneous packing parameter of 4.6 and an effective rigidity constant of 50 k B T per extractant molecule has been found.

Who reads Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction?

Author

Simon Stemplinger; Magali Duvail; Jean-François Dufrêche

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Chemical Engineering (Physical Sciences)