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Center for Nonlinear Studies |
In this study, we focus on the remediation of actinide complexes from contaminated water supplies through a mixed all-atom, course grain simulation. Using charged phospholipid surfactants, we aim to sequester multivalent actinide compounds from the aqueous environment, forming lipid-actinide complexes. Complexation is driven by electrostatic interactions between the positively charged actinide and the negatively charge lipid headgroup. These newly formed complexes will allow for exclusion from the aqueous solution and reclamation of the water supply.
In this talk I will address the current problem under investigation, as well as describe our initial approaches to model this system using implicit solvent and semi-atomistic simulation.
Mentor(s):
Niels Gronbech-Jensen (UC Davis)
Turab Lookman (LANL: T-11)