Behaviors of ALSEP Organic Extractants: an Atomic Perspective Derived from Molecular Dynamics Simulation

Molecular dynamics simulations were performed on mixtures of N,N,N′,N′-tetra(2-ethylhexyl)diglycolamide (T2EHDGA) and 2-ethylhexylphosphonic acid mono(2-ethylhexyl) ester (HEHEHP) extractants in a dodecane-water system order to understand the organization interfacial behavior Actinide-Lanthanide Separation (ALSEP) process. The dynamic coordination environments these near interface investigated as function aqueous nitric concentration range 0–6 M HNO3. To gain complete molecular picture extractants’ behaviors, effects varying acidity scrutinized context spatial distributions within given phase, chemical interactions, orientation, extractant conformation. While composition solvent mixing region changed with increasing acidity, both exhibited very little response levels, but their own distinct manner. HEHEHP was found express specific marked by stronger affinity for interface, polar POOH head group being oriented toward alkyl chains residing constrained larger more flexible extractant, T2EHDGA, is less strongly associated region, average dwells deeper into organic displays orientations conformations that are like those bulk phase T2EHDGA molecules than ordered molecules.