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Title: Soil Organic Matter (SOM): Molecular Simulations

Abstract

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.

Authors:
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1355091
Report Number(s):
PNNL-SA-110535
48225; KP1704020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Book
Resource Relation:
Related Information: Encyclopedia of Soil Science, Third Edition, 2166-2171
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Andersen, Amity. Soil Organic Matter (SOM): Molecular Simulations. United States: N. p., 2017. Web. doi:10.1081/E-ESS3-120053887.
Andersen, Amity. Soil Organic Matter (SOM): Molecular Simulations. United States. doi:10.1081/E-ESS3-120053887.
Andersen, Amity. Thu . "Soil Organic Matter (SOM): Molecular Simulations". United States. doi:10.1081/E-ESS3-120053887.
@article{osti_1355091,
title = {Soil Organic Matter (SOM): Molecular Simulations},
author = {Andersen, Amity},
abstractNote = {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.},
doi = {10.1081/E-ESS3-120053887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {1}
}

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