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Permanent link (DOI): https://doi.org/10.7939/R36662

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Molecular simulation of the wetting of selected solvents on sand and clay surfaces Open Access

Descriptions

Other title
Subject/Keyword
Wetting
Clay
Heat of Immersion
Sand
Oil Sands
MD Simulation
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Ni, Xiao
Supervisor and department
Choi, Phillip (Chemical and Materials Engineering)
Examining committee member and department
Choi, Phillip (Chemical and Materials Engineering)
Xu, Zhenghe (Chemical and Materials Engineering)
Tang, Tian (Mechanical Engineering)
Department
Chemical and Materials Engineering
Specialization

Date accepted
2009-12-02T22:26:41Z
Graduation date
2010-06
Degree
Master of Science
Degree level
Master's
Abstract
Molecular dynamics simulation and density functional theory were applied to calculate heats of immersion (ΔHimm) of n-heptane, toluene, pyridine and water on two model sand surfaces and two model clay surfaces. Our results indicated that water showed the highest ΔHimm for the model clay surfaces when multi-molecular water layers were used but the lowest when a single molecular layer was used. Simulations of a single molecular water layer sandwiched between a single molecular layer of the aforementioned organic compounds and the octahedral surface of clay indicated that the water layer was not stable. In particular, water molecules tended to desorb from the surface and clustered together to form water/water hydrogen bonds. Given the nature of bitumen molecules, the current results support the hypothesis that a pre-existing water layer on the sand and clay surfaces in raw oil sands is plausible so long as it is thick enough.
Language
English
DOI
doi:10.7939/R36662
Rights
License granted by Xiao Ni (xni@ualberta.ca) on 2009-12-02 (GMT): Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of the above terms. The author reserves all other publication and other rights in association with the copyright in the thesis, and except as herein provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
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File title: Chapter 1
File author: Xiao Ni
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