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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 = {Thu Jan 12 00:00:00 EST 2017},
month = {Thu Jan 12 00:00:00 EST 2017}
}

Book:
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  • No abstract prepared.
  • Historically, attention on soil organic matter (SOM) has focused on the central role that it plays in ecosystem fertility and soil properties, but in the past two decades the role of soil organic carbon in moderating atmospheric CO{sub 2} concentrations has emerged as a critical research area. This chapter will focus on the storage and turnover of natural organic matter in soil (SOM), in the context of the global carbon cycle. Organic matter in soils is the largest carbon reservoir in rapid exchange with atmospheric CO{sub 2}, and is thus important as a potential source and sink of greenhouse gasesmore » over time scales of human concern (Fischlin and Gyalistras 1997). SOM is also an important human resource under active management in agricultural and range lands worldwide. Questions driving present research on the soil C cycle include: Are soils now acting as a net source or sink of carbon to the atmosphere? What role will soils play as a natural modulator or amplifier of climatic warming? How is C stabilized and sequestered, and what are effective management techniques to foster these processes? Answering these questions will require a mechanistic understanding of how and where C is stored in soils. The quantity and composition of organic matter in soil reflect the long-term balance between plant carbon inputs and microbial decomposition, as well as other loss processes such as fire, erosion, and leaching. The processes driving soil carbon storage and turnover are complex and involve influences at molecular to global scales. Moreover, the relative importance of these processes varies according to the temporal and spatial scales being considered; a process that is important at the regional scale may not be critical at the pedon scale. At the regional scale, SOM cycling is influenced by factors such as climate and parent material, which affect plant productivity and soil development. More locally, factors such as plant tissue quality and soil mineralogy affect decomposition pathways and stabilization. These factors influence the stability of SOM in part by shaping its molecular characteristics, which play a fundamental role in nearly all processes governing SOM stability but are not the focus of this chapter. We review here the most important controls on the distribution and dynamics of SOM at plot to global scales, and methods used to study them. We also explore the concepts of controls, processes, and mechanisms, and how they operate across scales. The concept of SOM turnover, or mean residence time, is central to this chapter and so it is described in some detail. The Appendix details the use of radiocarbon ({sup 14}C), a powerful isotopic tool for studying SOM dynamics. Much of the material here was originally presented at a NATO Advanced Study Institute on 'Soils and Global Change: Carbon Cycle, Trace Gas Exchange and Hydrology', held June 16-27, 1997, at the Chateau de Bonas, France.« less
  • Today's questions concerning the role of soil organic matter (SOM) in soil fertility, ecosystem functioning and global change can only be addressed through knowledge of the controls on SOM stabilization and their interactions. Pyrolysis molecular beam mass spectrometry (py-MBMS) provides a powerful and rapid means of assessing the biochemical composition of SOM. However, characterization of SOM composition alone is insufficient to predict its dynamic behavior. Chemical fractionation is frequently used to isolate more homogeneous SOM components, but the composition of fractions is frequently unknown. We characterized biochemical SOM composition in two previously studied soils from the USA, under contrasting landmore » uses: cultivated agriculture and native vegetation. Bulk soils, as well as chemically isolated SOM fractions (humic acid, humin and non-acid hydrolysable), were analyzed using py-MBMS. Principal components analysis (PCA) showed distinct differences in the SOM composition of isolated fractions. Py-MBMS spectra and PCA loadings were dominated by low molecular weight fragments associated with peptides and other N-containing compounds. The py-MBMS spectra were similar for native whole-soil samples under different vegetation, while cultivation increased heterogeneity. An approach based on previously published data on marker signals also suggests the importance of peptides in distinguishing samples. While the approach described here represents significant progress in the characterization of changing SOM composition, a truly quantitative analysis will only be achieved using multiple internal standards and by correcting for inorganic interference during py-MBMS analysis. Overall, we have provided proof of principle that py-MBMS can be a powerful tool to understand the controls on SOM dynamics, and further method development is underway.« less
  • Soil organic matter (SOM) a complex, heterogeneous mixture of above and belowground plant litter and animal and microbial residues at various degrees of decomposition, is a key reservoir for carbon (C) and nutrient biogeochemical cycling in soil based ecosystems. A limited understanding of the molecular composition of SOM limits the ability to routinely decipher chemical processes within soil and predict accurately how terrestrial carbon fluxes will response to changing climatic conditions and land use. To elucidate the molecular-level structure of SOM, we selectively extracted a broad range of intact SOM compounds by a combination of different organic solvents from soilsmore » with a wide range of C content. Our use of Electrospray ionization (ESI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) and a suite of solvents with varying polarity significantly expands the inventory of the types of organic molecules present in soils. Specifically, we found that hexane is selective for lipid-like compounds with very low O:C ratios; water was selective for carbohydrates with high O:C ratios; acetonitrile preferentially extracts lignin, condensed structures, and tannin poly phenolic compounds with O:C > 0.5; methanol has higher selectivity towards compounds characterized with low O:C < 0.5; and hexane, MeOH, ACN and water solvents increase the number and types of organic molecules extracted from soil for a broader range of chemically diverse soil types. Our study of SOM molecules by ESI-FTICR MS revealed new insight into the molecular-level complexity of organics contained in soils.« less
  • Soil organic matter (SOM) is extremely complex. It is composed of hundreds of different organic substances and it has been difficult to quantify these diverse substances in a dynamic-ecosystem functioning standpoint. Analytical pyrolysis has been used to compare chemical differences between soils, but its ability to measure the absolute amount of a specific compound in the soil is still in question. Our objective was to assess whether utilizing pyrolysis-molecular beam mass spectroscopy (py-MBMS) to define the signature of known reference compounds (adenine, indole, palmitic acid, etc.) and biological samples (chitin, fungi, cellulose, etc.) separately and when added to whole soilsmore » it was possible to make py-MBMS more quantitative. Reference compounds, spanning a wide variety of compound categories, and biological samples, expected to be present in SOM, were added to three soils from Colorado, Ohio, and Massachusetts that have varying total C, % clay, and clay type. Py-MBMS, a rapid analysis technique originally developed to analyze complex biomolecules, flash pyrolyzes soil organic matter to form products that are often considered characteristic of the original molecular structure. Samples were pyrolyzed at 550 degrees C by py-MBMS. All samples were weighed and %C and %N determined both before and after pyrolysis to evaluate mass loss, C loss, and N loss for the samples.An average relationship of r2 = 0.76 (P = 0.005) was found for the amount of cellulose added to soil at 25, 50, and 100% of soil C relative to the ion intensity of select mass/charge of the compound.There was a relationship of r2 = 0.93 (P < 0.001) for the amount of indole added to soil at 25, 50, and 100% of soil C and the ion intensity of the associated mass variables (mass/charge). Comparing spectra of pure compounds with the spectra of the compounds added to soil and isolated clay showed that interference could occur based on soil type and compound with the Massachusetts soil with high C (55.8 g C kg-1) and low % clay (5.4%) having the least interference and the Colorado soil with low C (14.6 g C kg-1) and a moderate smectite clay content of 14% having the greatest soil interference. Due to soil interference from clay type and content and varying optimum temperatures of pyrolysis for different compounds it is unlikely that analytical pyrolysis can be quantitative for all types of compounds. Select compound categories such as carbohydrates have the potential to be quantified in soil with analytical pyrolysis due to the fact that they: 1) almost fully pyrolyzed, 2) were represented by a limited number of m/z, and 3) had a strong relationship with the amount added and the total ion intensity produced. The three different soils utilized in this study had similar proportions of C pyrolyzed in the whole soil (54-57%) despite differences in %C and %clay between the soils. Mid-infrared spectroscopic analyses of the soil before and after pyrolysis showed that pyrolysis resulted in reductions in the 3400, 2930-2870, 1660 and 1430 cm-1 bands. These bands are primarily representative of O-H and N-H bonds, C-H stretch, and ..delta.. (CH2) in polysaccharides/lipid and are associated with mineralizable SOM. The incorporation of standards into routine analytical pyrolysis allowed us to assess the quantitative potential of py-MBMS along with the effect of the mineral matrix, which we believe is applicable to all forms of analytical pyrolysis.« less