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Skip to Search Results- 1Ayoub, Ahmed T
- 1Bandarage, Gunadya.
- 1Chehel Amirani, Morteza
- 1Gao, Muziyuan
- 1Garcia, Jan Ulric M.
- 1Harland, Ben.
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The effects of annealing treatment on mechanical properties of nanocrystalline α-iron: an atomistic study
DownloadFall 2015
Nanocrystalline metallic materials demonstrate superior mechanical, optical, and electric properties. Claims are often found in the literature that metallic materials can be nanocrystallized by severe plastic deformation (SPD). However, SPD does not generate a well-defined nanocrystalline...
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Fall 2015
Solar energy holds great potential in securing humanity’s energy future in a sustainable manner. Unfortunately, the costs of silicon photovoltaics continue to impede the use of solar energy. Polymer solar cells (PSCs) can make solar energy more affordable due to their lower production costs....
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Design of Macromolecular Anti-cancer Drug Delivery Systems using Molecular Dynamics Simulation
DownloadFall 2015
In recent years, the application of self-associating block copolymer based drug delivery systems has attracted increasing attention as nano-sized carriers for the encapsulation and the controlled delivery of water insoluble drugs. Most of the drug formulations are based on the “trial and error”...
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A Molecular Dynamics Study of the Dissolution of Asphaltene Model Compounds in Supercritical Fluids
DownloadSpring 2011
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...
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Fall 2016
α-Synuclein has been implicated in the progression of Parkinson’s disease, a neurodegenerative disorder that affects millions of people worldwide. This work reports on the structural propensity and druggability of this protein using a combination of Monte Carlo, Molecular Dynamics, and Virtual...
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Molecular Dynamics Simulations of Polyethylenimine Mediated Nucleic Acid Complexation with Implications for Non-viral Gene Delivery
DownloadSpring 2013
Gene therapy is a promising therapeutic technique that involves delivering nucleic acids into cells. Polycations have evolved into a major category of gene carriers. Polyethylenimine (PEI) is one of the most effective polycationic carriers. Furthermore, modifying PEI with certain lipophilic...
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Spring 2016
Hybrids formed by biological entities and human-made nano-structures have been intensively studied in recent years due to their very interesting properties and applications. DNA-carbon nanotube (CNT) hybrid is one such material and the motivation of this PhD study. The interaction of DNA building...
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Effects of Size and Coalescence on the Interfacial Dynamics of Nanoparticles: A Molecular Dynamics Study
DownloadFall 2015
Normally chemically inert materials such as Au have been found to be catalytically active in the form of particles whose size is about 1 nm. Direct and indirect observations of various types of metal nanoparticles (NPs) in this size range, under catalytically relevant conditions for fuel-cell...
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On the atomistic simulation approach towards the estimation of the polymer/solvent mutual diffusion coefficient
DownloadSpring 2015
With increasing computational power, the multi scale simulation of materials is getting more possible. To show the ability of this method to address macro scale problems, in this work, the problem of polymer/solvent mutual diffusion was selected based on its scientific and industrial...