The ubiquitous presence of natural organic matter (NOM) and clay minerals in near- and subsurface regions plays a critical role in natural processes such as control of the transport and partitioning of organic and inorganic toxic species, carbon sequestration, and soil biogeochemistry. Experimental studies have shown that the interaction behavior of NOM is strongly influenced by the nature of clay minerals, metal cations and the distribution of functionalities in NOM. However, because of the complex structure of NOM, the fundamental molecular level understanding of the mechanisms that dictate the adsorption and dynamics of NOM with clay minerals are not fully known.  To investigate the adsorption behavior of NOM at the surfaces of clay minerals at ambient thermodynamic conditions and near-neutral pH conditions, classical molecular dynamics simulations were performed.  This study highlights the change in the interfacial adsorption and transport properties of NOM as functions of concentration in the aqueous phase. The simulation outcomes are compared with available experimental data and other simulations to provide a comprehensive molecular scale insights of the NOM interactions with clay minerals.

Molecular level understanding of the interactions of soil organic matter with clay minerals

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