Molecular dynamics simulation of TCDD adsorption on organo-montmorillonite

Hu, Wei; You, Zhixiong; Ge, Fei; Tian, Kaixun

doi:10.1016/j.jcis.2012.03.034

Cited by 34 publications

(19 citation statements)

References 42 publications

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“…Since both IAA and montmorillonite are naturally occurring substances, and HDTMA-montmorillonite has strong affinity for many persistent organic contaminants3940, this unique “green chemistry” offers great potential to provide a cost-effective and environmental-friendly strategy for in situ or ex situ environmental remediation of waters and soils/sediments. Remarkably, these troublesome highly recalcitrant PFCs can be fully defluorinated and degraded using innocuous naturally occurring reagents, mild reaction conditions and low energy inputs.…”

Section: Discussionmentioning

confidence: 99%

Complete Defluorination of Perfluorinated Compounds by Hydrated Electrons Generated from 3-Indole-acetic-acid in Organomodified Montmorillonite

Tian

Gao

et al. 2016

Sci Rep

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Here we describe a unique process that achieves complete defluorination and decomposition of perfluorinated compounds (PFCs) which comprise one of the most recalcitrant and widely distributed classes of toxic pollutant chemicals found in natural environments. Photogenerated hydrated electrons derived from 3-indole-acetic-acid within an organomodified clay induce the reductive defluorination of co-sorbed PFCs. The process proceeds to completion within a few hours under mild reaction conditions. The organomontmorillonite clay promotes the formation of highly reactive hydrated electrons by stabilizing indole radical cations formed upon photolysis, and prevents their deactivation by reaction with protons or oxygen. In the constrained interlayer regions of the clay, hydrated electrons and co-sorbed PFCs are brought in close proximity thereby increasing the probability of reaction. This novel green chemistry provides the basis for in situ and ex situ technologies to treat one of the most troublesome, recalcitrant and ubiquitous classes of environmental contaminants, i.e., PFCs, utilizing innocuous reagents, naturally occurring materials and mild reaction conditions.

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Section: Discussionmentioning

confidence: 99%

Complete Defluorination of Perfluorinated Compounds by Hydrated Electrons Generated from 3-Indole-acetic-acid in Organomodified Montmorillonite

Tian

Gao

et al. 2016

Sci Rep

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“…[23][24][25][26][27][28][29][30][31][32][33][34] In this force eld, the interactions between the atomic species are described by Lennard-Jones parameters and Coulombic terms with partial charge, while hydroxyl groups (OH) are described by a harmonic term. 37 CLAYFF has been widely and successfully used for modelling clay minerals and organoclays.…”

Section: Molecular Modelling Methodsmentioning

confidence: 99%

Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays

et al. 2015

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Organoclays can effectively uptake organic contaminants (OCs) from water media, but the sorption mechanisms are not fully established yet, because of the lack of recognition of interlayer structure of organoclays. To unravel this complex behavior, we have examined the effects of surfactant loading on the interlayer structure and sorption behaviors of organoclays using molecular dynamics (MD) simulations. The sorption behavior of phenol on three cetyltrimethylammonium intercalated montmorillonite (CTMA-Mt) with CTMA loading levels of 0.33, 1.0, and 1.66 times of the Mt's cation exchange capacity (CEC), was studied. The results demonstrated that CTMA aggregates were the main sorption domains for phenol molecules, consistent with a partition process. The interlayer structure of CTMA-Mt influences the sorption affinity of phenol. CTMA aggregates increased in size with increasing loading level, creating larger sorption domains for phenol uptake. On the other hand, high CTMA loading level decreased the sorption affinity of CTMA-Mt (with 1.66 CEC loading) toward phenol by increasing the packing density and cohesive characteristic of the aggregates. In addition, the siloxane surfaces of Mt and the hydrated inorganic ions (Ca 2+ or Br À ) showed specific interactions with phenol molecules by forming H-bond. The oxygen atoms on siloxane surface and water molecules around Br À serve as H-bond acceptor while water molecules around Ca 2+ serve as H-bond donor, corresponding to polyparameter linear free energy relationships (pp-LFERs) results. The modelling results correlate well with the experimental findings, and further reveal that the sorption affinity strongly depends on the size and packing density of surfactant aggregates. In addition, H-bond interactions should be considered as well in the sorption of OCs containing particular groups. 1225-386231; Tel: +44 (0)1225-386505 † Electronic supplementary information (ESI) available. See

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“…All molecular dynamics simulations were performed using the Forcite program (Material Studio) [43]. The constructed kaolinite-DMSO complex model was geometrically optimized through energy minimization prior to performing the following MD simulations.…”

Section: Model and Simulationmentioning

confidence: 99%

Combined experimental and theoretical investigation of interactions between kaolinite inner surface and intercalated dimethyl sulfoxide

Zhang

Liu

Cheng

et al. 2015

Applied Surface Science

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Molecular dynamics simulation of TCDD adsorption on organo-montmorillonite

Cited by 34 publications

References 42 publications

Complete Defluorination of Perfluorinated Compounds by Hydrated Electrons Generated from 3-Indole-acetic-acid in Organomodified Montmorillonite

Complete Defluorination of Perfluorinated Compounds by Hydrated Electrons Generated from 3-Indole-acetic-acid in Organomodified Montmorillonite

Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays

Combined experimental and theoretical investigation of interactions between kaolinite inner surface and intercalated dimethyl sulfoxide

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