Computational Studies of Complex Matter in the Environment
EMSL Project ID
49681
Abstract
The goal of this proposal is to develop insight into the complex structure of natural organic matter (NOM) components, including structural changes and dynamics that take place when NOM components interact in aggregates and with mineral surfaces and solvated ionic species, through application of atomistic simulation methods. To this end, large-scale, state-of-the-art molecular dynamics (MD) methods including metadynamics and replica exchange MD will be used to determine structural, modes of interaction, adsorption free energies, and free energy minima of NOM complexes. Focusing on essential structural features of NOM complexation from these MD simulations and suitable biomimetic metal complexes, 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
2016-11-01
End Date
2019-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Andersen A., and A. Laskin. 2018. "Structure of Soil Organic Matter and Its Implications for the Formation of Airborne Soil Organic Particles: Insights from Molecular Dynamics Simulations." Environmental Science & Technology. PNNL-SA-134107. [Unpublished]