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Permanent link (DOI): https://doi.org/10.7939/R3CP6F

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A Molecular Dynamics Study of the Dissolution of Asphaltene Model Compounds in Supercritical Fluids Open Access

Descriptions

Other title
Subject/Keyword
Asphaltene
Supercritical Fluid
Molecular Dynamics
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Javaheri, Ali
Supervisor and department
Xu, Zhenghe (Chemical and Materials Engineering)
Choi, Phillip (Chemical and Materials Engineering)
Examining committee member and department
Xu, Zhenghe (Chemical and Materials Engineering)
Leung, Juliana (Civil and Environmental Engineering)
Choi, Phillip (Chemical and Materials Engineering)
Department
Department of Chemical and Materials Engineering
Specialization

Date accepted
2010-10-28T20:55:45Z
Graduation date
2011-06
Degree
Master of Science
Degree level
Master's
Abstract
The demand for a new solvent to treat oilsands was behind the purpose of this project; molecular dynamics simulation was used in this study. Supercritical water, supercritical carbon dioxide and other selected organic solvents in their supercritical state were studied. Meso-tetraphenyl porphyrin (H2TPP) and Octaethyl porphyrin (H2OEP) are the porphyrin model compounds and, 4’-Bis-(2-pyren-1-yl-ethyl)-[2, 2’] bipyridinyl (PBP) is the asphaltene model compound. A solubility parameter approach was used to infer the solubility of model compounds in the supercritical fluids. First, the solubility of water, carbon dioxide, 4 selected organic solvents, and the three model compounds were computed using molecular dynamics simulation and compared with experimental results. The computed solubility parameters showed that the model compounds would dissolve in supercritical water (22.5 MPa and 645-655 K) but exhibited no solubility in supercritical carbon dioxide.
Language
English
DOI
doi:10.7939/R3CP6F
Rights
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 these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before 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 format: pdf (Portable Document Format)
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File size: 445281
Last modified: 2015:10:12 18:52:07-06:00
Filename: Javaheri_Ali_Spring_2011.pdf
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File title: Chapter 3
File title: University of Alberta
File author: Ali Javaher
Page count: 59
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