Projects per year
Abstract
We employed dispersion corrected DFT and classical methods to identify the factors controlling the adsorption and intercalation of dioxins at water-clay mineral interfaces including sodium and organo-montmorillonites (Na-, TMA-, and HDTMA-Mont) and pyrophyllite. To evaluate the intrinsic sorptive capacity of the clay minerals, the sorption free energies of dioxins at the clay {001} surfaces were calculated, and this showed that the hydrophobicity of the surface is a factor controlling the adsorption. The intercalation of dioxins from the external solvent into the interlayer space of clays was also evaluated, showing the importance of the presence of organic cations. We found that organoclays have sufficient hydrophobicity with large organic cations, and this coupled with the swelling properties of montmorillonite ensures effective adsorption from an aqueous environment. HDTMA-Mont is shown to have these features and that the dioxins were immobilized within the long alkyl chains of the counterions.
Original language | English |
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Pages (from-to) | 24975-24984 |
Number of pages | 10 |
Journal | Journal of Physical Chemistry C |
Volume | 117 |
Issue number | 47 |
DOIs | |
Publication status | Published - 27 Nov 2013 |
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Dive into the research topics of 'Atomistic modeling of the sorption free energy of dioxins at clay-water interfaces'. Together they form a unique fingerprint.Projects
- 2 Finished
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Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/04/12 → 31/03/15
Project: Research council
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Nanopourous Ceramic Materials
Parker, S. (PI) & Islam, S. (CoI)
Engineering and Physical Sciences Research Council
30/11/09 → 29/04/13
Project: Research council
Equipment
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High Performance Computing (HPC) Facility
Chapman, S. (Manager)
University of BathFacility/equipment: Facility