We envision a new bioinspired, green extraction process of rare earth elements (RERs) based on high affinity and highly selective lanthanide-binding peptide surfactants (PEPS) at air-water interfaces. The Olvera de la Cruz postdoc will do all-atom and molecular dynamics simulations of the PEPS, and of the PEPS-RERs complexes in bulk and at interfaces. We will analyze by simulations the structure of the PEPS with and without the binding lanthanides in bulk and at the air-water interface. We will compare the structures to determine the effect of the binding and to evaluate binding energies of the different lanthanides. We will use all-atom molecular dynamics simulations with CHARMM force fields, which describe accurate RER hydration. In order to determine the degree of adsorption and changes on surface tension upon adsorption of the PEPS with RERs to the air-water interface, we will develop a MARTINI coarse-grained simulation. The work will take 3 years to complete. We will develop the codes and analyze the results of the simulations that will feed in the synthesis and design of PEPS. We will have bi-weekly meetings.
|Effective start/end date||9/1/21 → 8/31/24|
- University of Pennsylvania (583468 AMND 1//DE-SC0022240)
- Department of Energy (583468 AMND 1//DE-SC0022240)
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