Modeling and Simulation of Complex Matter in the Environment and in Biological Systems
EMSL Project ID
51190
Abstract
The goal of this proposal is to develop insight into the complex structure of matter found in environment and biological systems, including structural changes and dynamics that take place when natural organic matter (NOM) components interact in aggregates and with mineral surfaces and solvated ionic species, through application of molecular, atomistic and electronic simulation methods. To this end, large-scale, state-of-the-art molecular dynamics (MD) methods including enhanced sampling methods (e.g., metadynamics, replica exchange) will be used to determine structural, modes of interaction, free energies, and free energy minima of environmentally- and biologically-relevant complex matter. Focusing on essential structural features of large complex systems relevant to the environment and biological systems evolved through these MD simulations, further computational spectroscopy calculations will be performed to generate simulated spectra for interpretation of spectroscopic data from NMR and EPR experiments at EMSL and XAS experiments at DOE light sources.
Project Details
Start Date
2019-10-08
End Date
2022-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members