Molecular dynamics simulation of the interaction of water and humic acid in the adsorption of polycyclic aromatic hydrocarbons

Zhao, Nan; Ju, Feng; Pan, Hui; Tang, Zhihe; Ling, Hao

doi:10.1007/s11356-020-09018-2

Cited by 17 publications

(8 citation statements)

References 78 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hazardous substances were highly correlated with indicators of recalcitrant organic matter and demonstrated a high concentration mostly in urban areas during the wet season ( Figure 5 ). In addition, SS was positively correlated with S7 (fluoranthene), displaying a result consistent with previous studies confirming the fact that highly hydrophobic hazardous substances mostly exist in the adsorbed state on the particles rather than dissolved substances [ 39 ]. Among the hazardous substances, S5 displayed a significant positive correlation with S10 (r = 0.81, p < 0.05), and S9 exhibited a significant positive correlation with I19 (r = 0.80, p < 0.05), indicating that the pollutant sources of these hazardous substances could be similar and/or the fate of these three hazardous substances could be controlled by the same biogeochemical and physical processes [ 8 , 36 ].…”

Section: Resultssupporting

confidence: 90%

Spatiotemporal Evaluation of Water Quality and Hazardous Substances in Small Coastal Streams According to Watershed Characteristics

Lee

Lim

et al. 2022

IJERPH

View full text Add to dashboard Cite

In this study, spatial and temporal changes of eight water quality indicators and 30 types of hazardous substances including volatile organic compounds (VOCs), semi-volatile organic compounds (SVOCs), pesticides, and inorganic matters for the small coastal streams along the West Coast of South Korea were investigated. In coastal streams with clear seasonal changes in water quality, larger watershed areas led to greater contamination by particulate matter (i.e., suspended solids, r = 0.89), and smaller watershed areas led to greater contamination by organic matter (i.e., BOD, r = −0.78). The concentration of VOCs and pesticides was higher in agricultural areas, and those of SVOCs and metals were often higher in urban areas. According to the principal component analysis (PCA), during the wet season, the fluctuation in the water quality of coastal streams was higher in urban areas than in agricultural areas. Furthermore, coastal streams in residential areas exhibited higher levels of SVOCs, and those in industrial areas exhibited higher levels of metallic substances. Based on these results, the spatial and temporal trends of water quality and hazardous substances were obtained according to watershed characteristics, thereby clarifying the pollution characteristics of small-scale coastal streams and the major influencing factors.

show abstract

Section: Resultssupporting

confidence: 90%

Spatiotemporal Evaluation of Water Quality and Hazardous Substances in Small Coastal Streams According to Watershed Characteristics

Lee

Lim

et al. 2022

IJERPH

View full text Add to dashboard Cite

show abstract

“…The effect of different cations on the association of dissolved organic molecules was studied by Devarajan et al (2020). Additionally, the mechanism of adsorption of polycyclic aromatic hydrocarbons (PAHs) on models of the LHA type and the impact of hydration was revealed by classical molecular dynamics (MD) simulations by Zhao et al (2020).…”

Section: Modeling Of Som Its Interactions In Soils and Associated Cha...mentioning

confidence: 99%

“…Additionally, the mechanism of adsorption of polycyclic aromatic hydrocarbons (PAHs) on models of the LHA type and the impact of hydration was revealed by classical molecular dynamics (MD) simulations by Zhao et al. (2020).…”

Section: Introductionmentioning

confidence: 99%

A contribution of molecular modeling to supramolecular structures in soil organic matter^#

Gerzabek

Aquino

Balboa

et al. 2022

J. Plant Nutr. Soil Sci.

View full text Add to dashboard Cite

Background Knowledge of the stabilizing mechanisms of soil organic matter (SOM) is extremely important for numerous soil functions. For this, insight into the nature of organic matter through appropriate model concepts are crucial. Aims For several years, a heated debate has emerged on the transformation and stabilization of SOM. In the present work, we try to contribute to this debate using molecular modeling and providing a comprehensive overview of the history of application of molecular modeling tools and developing structural concepts of SOM. Methods Molecular modeling methods based on quantum and/or classical mechanics were used to model SOM and related properties including interactions with reactive surfaces of soil minerals. Results Modeling of SOM aggregates revealed that hydrogen bonds and cation bridges are the main stabilizing factors in soil solution, whereas pH modifies the stability. The modeled supramolecular SOM aggregates exhibit physicochemical properties, similar to those of humic substances (HS) described in literature. The interactions of the HS models with surfaces in kaolinite nanopores led to a partial disintegration of the aggregates into individual molecules and/or smaller subaggregates. Conclusions From the molecular modeling point of view, supramolecular microaggregate models that exhibit the properties of HS are stable in the soil solution. However, their binding to reactive mineral soil constituents can be also in the form of individual molecules or subaggregates. Thus, HS microaggregate stability is relative, depending on the interacting environment. This reconciles two points of view of HS: either as small molecules and/or supramolecular structures.

show abstract

“…A supercell was built from the initial quartz unit cell by replicating it in the X, Y, and Z directions by 7, 7, and 5, respectively. The supercell was then cleaved along the (0 0 1) plane to generate a quartz surface terminated with hydroxyls (Kim et al., 2018; Zhao et al., 2020). Parameters from the ClayFF FF were used to provide partial charges to Si, bridging O, and H atoms in the quartz mineral (Cygan et al., 2004).…”

Section: Computational Sectionmentioning

confidence: 99%

Phosphonate herbicide interactions with quartz, montmorillonite, and quartz‐enriched agricultural soil

Glaser

Richards

Steenhius

et al. 2022

Soil Science Soc of Amer J

View full text Add to dashboard Cite

Phosphonate‐based herbicides are extensively used in agriculture. Glyphosate was long considered immobile in soils due to strong complexation with metal oxides, but detection in agricultural effluents and surface waters points to glyphosate mobilization and transport. In particular, mechanisms of glyphosate adsorption and subsequent mobility from runoff‐prone soils enriched in quartz have not been fully elucidated. Here we used theoretical and experimental approaches to gain new insights on the soil mobility of glyphosate and two other phosphonate herbicides, glufosinate and fosamine. Molecular modeling simulations of optimized adsorbate complexes of the phosphonate herbicides with quartz and montmorillonite revealed Ca‐enhanced interactions for all three herbicides at both mineral interfaces, weak binding of Na‐complexed phosphonate herbicides on quartz, and more favorable interactions for glufosinate and fosamine with Na‐montmorillonite than for glyphosate. We conducted adsorption and desorption experiments to evaluate the mobility of glyphosate on quartz‐enriched agricultural soils. Consistent with our theoretical findings, adsorption experiments conducted with CaCl2 resulted in greater than a twofold increase in glyphosate retention compared with experiments with NaCl. The desorption experiments revealed release of about 30–90% of the initially bound glyphosate into solution, whereby Ca in the desorption solution promoted glyphosate mobility compared with Na. Furthermore, in all conditions, the relative initial wetness of the agricultural soil was correlated positively with the enhanced glyphosate mobilization, consistent with field‐scale reports that herbicide applied to soils following rain events were prone to runoff.

show abstract

Molecular dynamics simulation of the interaction of water and humic acid in the adsorption of polycyclic aromatic hydrocarbons

Cited by 17 publications

References 78 publications

Spatiotemporal Evaluation of Water Quality and Hazardous Substances in Small Coastal Streams According to Watershed Characteristics

Spatiotemporal Evaluation of Water Quality and Hazardous Substances in Small Coastal Streams According to Watershed Characteristics

A contribution of molecular modeling to supramolecular structures in soil organic matter^#

Phosphonate herbicide interactions with quartz, montmorillonite, and quartz‐enriched agricultural soil

Contact Info

Product

Resources

About

Molecular dynamics simulation of the interaction of water and humic acid in the adsorption of polycyclic aromatic hydrocarbons

Cited by 17 publications

References 78 publications

Spatiotemporal Evaluation of Water Quality and Hazardous Substances in Small Coastal Streams According to Watershed Characteristics

Spatiotemporal Evaluation of Water Quality and Hazardous Substances in Small Coastal Streams According to Watershed Characteristics

A contribution of molecular modeling to supramolecular structures in soil organic matter#

Phosphonate herbicide interactions with quartz, montmorillonite, and quartz‐enriched agricultural soil

Contact Info

Product

Resources

About

A contribution of molecular modeling to supramolecular structures in soil organic matter^#