Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale

Greathouse, J.A.; Johnson, K.L.; Greenwell, H.C.

doi:10.3390/min4020519

Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale

Greathouse, J.A.; Johnson, K.L.; Greenwell, H.C.

Authors

J.A. Greathouse

Professor Karen Johnson karen.johnson@durham.ac.uk
Professor

Professor Chris Greenwell chris.greenwell@durham.ac.uk
Head Of Department

Abstract

The role of mineral surfaces in the adsorption, transport, formation, and degradation of natural organic matter (NOM) in the biosphere remains an active research area owing to the difficulties in identifying proper working models of both NOM and mineral phases present in the environment. The variety of aqueous chemistries encountered in the subsurface (e.g., oxic vs. anoxic, variable pH) further complicate this field of study. Recently, the advent of nanoscale probes such as X-ray adsorption spectroscopy and surface vibrational spectroscopy applied to study such complicated interfacial systems have enabled new insight into NOM-mineral interfaces. Additionally, due to increasing capabilities in computational chemistry, it is now possible to simulate molecular processes of NOM at multiple scales, from quantum methods for electron transfer to classical methods for folding and adsorption of macroparticles. In this review, we present recent developments in interfacial properties of NOM adsorbed on mineral surfaces from a computational point of view that is informed by recent experiments.

Citation

Greathouse, J., Johnson, K., & Greenwell, H. (2014). Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale. Minerals, 4(2), 519-540. https://doi.org/10.3390/min4020519

Journal Article Type	Article
Acceptance Date	May 14, 2014
Online Publication Date	Jun 6, 2014
Publication Date	Jun 6, 2014
Deposit Date	Feb 2, 2015
Publicly Available Date	Feb 10, 2015
Journal	Minerals
Publisher	MDPI
Peer Reviewed	Peer Reviewed
Volume	4
Issue	2
Pages	519-540
DOI	https://doi.org/10.3390/min4020519
Keywords	Mineral, Surface, Layered mineral, Manganese oxides, Manganese, Molecular modeling, Density functional theory, Molecular dynamics, Smulation, Natural organic matter, Humic acid, Fulvic acid.

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© 2014 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license
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