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

Minerals

Jeffery A. Greathouse¹  Karen L. Johnson² 

[1] Geochemistry Department, Sandia National Laboratories, P.O. Box 0754, Albuquerque, NM 87185-0754, USA;School of Engineering and Computing Sciences, Durham University, South Road, Durham DH1 3LE, UK; E-Mail:

关键词: mineral;    surface;    layered mineral;    manganese oxides;    manganese;    molecular modeling;    density functional theory;    molecular dynamics;    simulation;    natural organic matter;    humic acid;    fulvic acid;   

DOI  :  10.3390/min4020519

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.