Skip to main content

Computational Studies of Complex Matter in the Environment

EMSL Project ID


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
End Date


Principal Investigator

Amity Andersen
Environmental Molecular Sciences Laboratory

Team Members

Niranjan Govind
Pacific Northwest National Laboratory

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 [Unpublished]