(253p) Evaluation of Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous and Organic Solvents By Molecular Theory of Solvation
AIChE Annual Meeting
2016
2016 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Monday, November 14, 2016 - 6:00pm to 8:00pm
The approach is applied to study the effective interactions between kaolinite clay platelets, which serve as a simple model of Mature Fine Tailing (MFT). MFT is a gel-like colloidal suspension of clay nanoparticles and residual bitumen in water with electrolytes produced by aqueous process of extraction of bitumen from oil sands. Efficient dewatering and densification of the MFT are of great importance for decreasing the environmental footprint of the oil sands industry. Currently, efforts are undertaken to introduce a process of non-aqueous extraction of bitumen from oil sands, which would raise the energetic efficiency and avoid the water pollution of the conventional process. However, regardless of the extraction method, oil sands bitumen froth contains fines (clay particles coated with bitumen) above the 0.5% limit required for pipeline transportation.
Potential of mean force between kaolinite clay platelets with several mutual orientations as well as adsorption structure in different aqueous/organic solvents with additives/adjuvants is computed. The molecular insights provided by the 3D-RISM-KH molecular theory of solvation allow us to better understand the mechanisms of bitumen desorption and clay nanoparticle flocculation in aqueous and organic solvents, and should facilitate the rational design of adjuvants/flocculants specifically tailored for these purposes.
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