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Permanent link (DOI): https://doi.org/10.7939/R37D2QG3B

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Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer Open Access

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Other title
Subject/Keyword
Molecular dynamics simulation
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Zhou,Yang
Supervisor and department
Choi, Phillip (chemical and materials engineering)
Examining committee member and department
Semagina, Natalia (chemcial and materials engineering)
Chung, Hyun-Joong (chemical and materials engineering)
Soares, João (chemical and materials engineering)
Department
Department of Chemical and Materials Engineering
Specialization
chemical engineering
Date accepted
2014-12-24T10:31:09Z
Graduation date
2015-06
Degree
Master of Science
Degree level
Master's
Abstract
Thermo-responsive polymers have been the subject of research in academic and applied science over the past few decades. Among them, water-soluble thermo-responsive polymers draw most attention because water is the most common solvent for inorganic and living systems. The key property of thermo-responsive polymers is the change of its solubility in water due to change of temperature. Using molecular dynamics simulations with different force fields, water models and partial atomic charges assignment methods, the upper critical solution temperature polymer in water was investigated. To investigate the molecular mechanism for the UCST behavior, molecular dynamic simulation was used along with poly (n-acryloyl glycinamide) (poly (NAGA)), a non-ionic homopolymer exhibiting the UCST behavior.
Language
English
DOI
doi:10.7939/R37D2QG3B
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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