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

Greathouse, Jeffery A.; Johnson, Karen; Greenwell, H. Christopher

doi:10.3390/min4020519

Cited by 49 publications

(33 citation statements)

References 158 publications

(157 reference statements)

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“…The molecular-scale processes controlling clay-organic interaction have been less well studied than clays by themselves (e.g., Siantar et al 1994), but the combination of NMR and MD calculations can provide the same types of structural, dynamic, and energetic information (see Greathouse et al 2014, for recent discussion). This section summarizes recent modeling and NMR work on the interaction of CO 2 with clays and clay-organic materials.…”

Section: Interaction Of Clays Organic Matter and Comentioning

confidence: 98%

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review

Kirkpatrick

Bowers

Yazaydın

et al. 2015

American Mineralogist

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This paper reviews experimental nuclear magnetic resonance (NMR) and computational molecular dynamics (MD) investigations of the structural and dynamical behavior of cations, anions, H 2 O, and CO 2 on the surfaces and in the interlayer galleries of layer-structure minerals and their composites with polymers and natural organic matter (NOM). The interaction among mineral surfaces, chargebalancing cations or anions, H 2 O, CO 2 , and NOM are dominated by Coulombic, H-bond, and van der Waals interactions leading to statically and dynamically disordered systems and molecular-scale processes with characteristic room-temperature frequencies varying from at least as small as 10 2 to >10 12 Hz. NMR spectroscopy provides local structural information about such systems through the chemical shift and quadrupolar interactions and dynamical information at frequencies from the subkilohertz to gigahertz ranges through the T 1 and T 2 relaxation rates and line shape analysis. It is often difficult to associate a specific structure or dynamical process to a given NMR observation, however, and computational molecular modeling is often effective in providing a much more detailed picture in this regard. The examples discussed here illustrate these capabilities of combining experimental NMR and computational modeling in mineralogically and geochemically important systems, including clay minerals and layered double hydroxides.

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Section: Interaction Of Clays Organic Matter and Comentioning

confidence: 98%

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review

Kirkpatrick

Bowers

Yazaydın

et al. 2015

American Mineralogist

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“…5 As a result of their high surface area and cation exchange properties, these minerals, whether from natural deposits or synthetic analogues, have found multiple practical applications and have been extensively studied using both analytical laboratory based techniques as well as molecular simulations. [6][7][8] The surfaces of both zeolite and clay minerals present an interesting contrast to silicate minerals as surface bound exposed cations possess a large enthalpy of hydration and (depending on the cation) present water wetting domains, where as the silicate domains behave more akin to quartz, with hydrophobic properties. 9 Though the clay minerals with large cation exchange capacity are of significant interest, they constitute a far smaller fraction of total soil mineral content relative to the alumi-3 nosilicate kaolinite minerals.…”

Section: Introductionmentioning

confidence: 99%

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

2016

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. (2016) 'Wetting e ects and molecular adsorption at hydrated kaolinite clay mineral surfaces.', Journal of physical chemistry C., 120 (21). pp. 11433-11449. Further information on publisher's website:https://doi.org/10.1021/acs.jpcc.6b00187 Publisher's copyright statement: This document is the Accepted Manuscript version of a Published Work that appeared in nal form in The Journal of Physical Chemistry C, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see https://doi.org/10.1021/acs.jpcc.6b00187. Additional information:Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. do not adsorb to the silicate surface, yet adsorb to the hydroxyl surface through an anion exchange mechanism. Decanamine readily adsorbs to both silicate and hydroxyl surfaces, though the hydroxyl-amine interactions are mediated through water bridges.Once charged, the decanamine remains adsorbed to both surfaces, however, both interactions are ionically mediated, rather than through van der Waals and hydrogen bonds.Furthermore, protonated decanamine is observed to adsorb to the hydroxyl surface via anion bridges, a phenomenon that is typically associated with positively charged layered double hydroxides rather than negatively charged clay minerals.2

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“…In FH and TS, there were smaller mineral surfaces available and higher C content than in OX, causing surface saturation by SOM. This means that the organic C portion that could be stabilized by organo-mineral interactions in FH and TS was smaller than in OX, decreasing the HU proportion (Schöning et al, 2005;Heckman et al, 2013;Greathouse et al, 2014;Polubesova and Chefetz, 2014). The average proportion of organic C in the HU in TS was higher than in FH.…”

Section: Som Chemical Fractionsmentioning

confidence: 89%

Organic Matter Stocks and the Interactions of Humic Substances with Metals in Araucaria Moist Forest Soil with Humic and Histic Horizons

Hanke

Dick

2017

Rev. Bras. Ciênc. Solo

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Soils with humic and histic horizons in tropical and subtropical ecosystems play an important role in determining the atmospheric C stock and its stabilization, climate regulation, water holding capacity, and environmental filtering, due to the different functions of soil organic matter (SOM). However, the processes and mechanisms that regulate SOM dynamics in these soils are not clear. The objectives of this study were: i) determine the C and N stocks and ii) investigate the SOM chemical fractions and their interactions with Fe and Al ions in soils with humic and histic horizons of a toposequence under Araucaria moist forest in southern Brazil. The soils sampled were classified as Humic Hapludox (top -not hydromorphic), Fluvaquentic Humaquepts (lower third -hydromorphic), and Typic Haplosaprists (floodplain -hydromorphic). The C and N contents were determined in bulk soil samples and SOM chemical fractions; in these fractions, Fe and Al co-extracted contents were also determined. The chemical composition of humin and humic acid fractions was investigated by FTIR spectroscopy. The C content in the toposequence increased from the top to the lowest position. The differences observed in SOM content and SOM chemical composition were defined by the differences in soil water regime. The amount of C stored in the subsurface horizons is about 70 % of total organic C. The carbohydrate-like structures in the humin fraction were protected from solubilization through interaction with iron oxides, which may represent an important mechanism for labile organic compound preservation in these soils. The soluble humic substances showed the highest Fe and Al contents, and their compartments have different affinities for Fe and Al.

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

Cited by 49 publications

References 158 publications

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

Organic Matter Stocks and the Interactions of Humic Substances with Metals in Araucaria Moist Forest Soil with Humic and Histic Horizons

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