2020
DOI: 10.1021/acs.jpca.0c08244
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A Mechanistic Exploration of Natural Organic Matter Aggregation and Surface Complexation in Smectite Mesopores

Abstract: Soil minerals and organic matter play critical roles in nutrient cycling and other life-essential biogeochemical processes, yet the structural and dynamical details of natural organic matter (NOM) film formation on smectites are not fully understood on the molecular scale. XRD of Suwannee River NOM–hectorite (a smectite clay) complexes shows that the humic and fulvic components of NOM bind predominantly at the external surfaces of packets of smectite platelets rather than in the interlayer slit pores, suggesti… Show more

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Cited by 25 publications
(23 citation statements)
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“…Some tyrosine intercalation is also observed at medium and high loadings, possibly enabled by the slight planar character of this molecule, though organic density in the interlayer region remains lower than on the external basal surfaces. The glutamate molecules exhibit a propensity to form aggregates with Ca ions near the surface, as evidenced by increased Ca density in regions with high glutamate density and in agreement with previous studies of SOM aggregation and adsorption (Iskrenova-Tchoukova et al, 2010;Kalinichev, 2012;Loganathan et al, 2020;Sowers et al, 2018). No glutamate is found in the interlayer region as expected given its size and anionic nature.…”
Section: Organic Coating Distribution On the Stack Of Clay Particlessupporting
confidence: 90%
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“…Some tyrosine intercalation is also observed at medium and high loadings, possibly enabled by the slight planar character of this molecule, though organic density in the interlayer region remains lower than on the external basal surfaces. The glutamate molecules exhibit a propensity to form aggregates with Ca ions near the surface, as evidenced by increased Ca density in regions with high glutamate density and in agreement with previous studies of SOM aggregation and adsorption (Iskrenova-Tchoukova et al, 2010;Kalinichev, 2012;Loganathan et al, 2020;Sowers et al, 2018). No glutamate is found in the interlayer region as expected given its size and anionic nature.…”
Section: Organic Coating Distribution On the Stack Of Clay Particlessupporting
confidence: 90%
“…These fragments can range from large plant and animal residues to small biopolymers and monomers. Previous MD simulation studies have represented this complex material using a variety of simple SOM proxies (Greathouse et al., 2014), including the macromolecular Schulten model (Sutton & Sposito, 2006), the Vienna model (Escalona et al., 2021; Petrov et al., 2017; Y. Zhang et al., 2020), the Temple–Northeastern–Birmingham model (Iskrenova‐Tchoukova et al., 2010; Kalinichev, 2012; Loganathan et al., 2020), the University of Tennessee, Knoxville and Oak Ridge National Laboratory model of dissolved organic matter (Devarajan et al., 2020), fatty acids (Aquino et al., 2011), and a hydrophobic nanopore comprised of aliphatic chains and carboxyl groups (Tunega et al., 2019). A compilation of SOM proxies used in previous MD simulation studies is presented in Table 1.…”
Section: Methodsmentioning
confidence: 99%
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“…For example, our LHA model was used in the study of molecular characteristics, proton dissociation, and metal binding properties of SOM (Liang et al., 2019). In another work, the importance of cations in the clustering of the TNB model molecules in smectite nanopores was simulated in a FFMD approach (Loganathan et al., 2020).…”
Section: Introductionmentioning
confidence: 99%
“…In another work, interactions of natural organic matter (NOM) clusters in smectite mesopores were described by using classical molecular dynamics. The formation of these clusters was driven by hydrophobic interactions of aromatic/aliphatic regions within the clusters to minimize their interactions with water and charge-balancing cations [31]. On the other hand, Zhang et al used a multiscale approach combining first-principles molecular dy-namics and classical molecular dynamics to simulate clay finite particles interacting with SOMs [32].…”
Section: Introductionmentioning
confidence: 99%