Soil Organic Matter (SOM): Molecular Simulations

Andersen, Amity

doi:10.1081/E-ESS3-120053887

Title: Soil Organic Matter (SOM): Molecular Simulations

Book · Thu Jan 12 00:00:00 EST 2017

DOI:https://doi.org/10.1081/E-ESS3-120053887· OSTI ID:1355091

Andersen, Amity

Molecular simulation is a powerful tool used to gain an atomistic, molecular, and nanoscale level understanding of the structure, dynamics, and interactions from adsorption on minerals and assembly in aggregates of soil organic matter (SOM). Given the importance of SOM fate and persistence in soils and the current knowledge gaps, applications of atomistic scale simulations to study the complex compounds in SOM and their interactions in self-assembled aggregates composed of different organic matter compounds and with mineral surfaces of different types common in soils are few and far between. Here, we describe various molecular simulation methods that are currently in use in various areas and applicable to SOM research, followed by a brief survey of specific applications to SOM research and an illustration with our own recent efforts in this area. We conclude with an outlook and the challenges for future research in this area.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1355091

Report Number(s):: PNNL-SA-110535; 48225; KP1704020

Resource Relation:: Related Information: Encyclopedia of Soil Science, Third Edition, 2166-2171

Country of Publication:: United States

Language:: English

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