Simulating and Modeling Physicochemical Processes of and Characterizing Complex Matter in Environmental and Biological Systems
EMSL Project ID
60604
Abstract
The goal of this proposal is to glean fundamental insight from environmentally- and biologically-relevant complex matter structure and physicochemical processes at the electronic, atomistic, molecular, and nanoscale. To this end, large-scale, state-of-the-art molecular dynamics (MD), quantum chemistry, and QM/MM simulation methods will be performed. Environmental systems include natural organic matter (NOM) found in all of Earth’s major carbon pools. The structure of NOM is very complex having a composite structure of aggregate bioorganic/organic molecules, mineral particles, water, and solvated ionic species. Biological systems of interest include photosynthetic biomolecules involved in the electron transfer cascade and smaller model biomimetic photosystems that include electron charge transfer mechanisms. Computational spectroscopy tools will also be utilized to further elucidate electronic and atomistic structure and processes of environmental and biological systems for interpretation of spectroscopic data from nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR) experiments at EMSL and X-ray absorption spectroscopy (XAS) experiments at DOE light sources.
Project Details
Start Date
2022-10-25
End Date
N/A
Status
Active
Released Data Link
Team
Principal Investigator
Team Members