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Skip to Search Results- 20Graduate and Postdoctoral Studies (GPS), Faculty of
- 20Graduate and Postdoctoral Studies (GPS), Faculty of/Theses and Dissertations
- 2Chemistry, Department of
- 2Chemistry, Department of/Journal Articles (Chemistry)
- 1Sustainable Forest Management Network
- 1Sustainable Forest Management Network/Project Reports (Sustainable Forest Management Network)
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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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Study of the Thermal Stability of Hydrotalcite and Carbon Dioxide Capture Capacity of Hydrotalcite-derived Mixed Oxides using Molecular Dynamics Simulation
DownloadFall 2017
Hydrotalcites (HTlcs) or layered double hydroxides (LDHs) are used in a wide range of applications such as catalysis, electrochemical sensors, wastewater treatment and carbon dioxide (CO2) capture. In this study, molecular dynamics simulation was employed to investigate carbon dioxide adsorption...
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Structure and stability of carbohydrate-lipid interactions: Methylmannose polysaccharide-fatty acid complexes
Download2016
Klassen, John S., Siuda, Iwona, Renaud, Justin, Tieleman, D. Peter, Kitova, Elena N., Liu, Lan, Mayer, Paul M., Richards, Michele R., Lowary, Todd L.
We report a detailed study of the structure and stability of carbohydrate–lipid interactions. Complexes of a methylmannose polysaccharide (MMP) derivative and fatty acids (FAs) served as model systems. The dependence of solution affinities and gas-phase dissociation activation energies (Ea) on FA...
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Structure and stability of carbohydrate-lipid interactions: Methylmannose polysaccharide-fatty acid complexes
Download2016
Mayer, Paul M., Richards, Michele R., Lowary, Todd L., Renaud, Justin, Klassen, John S., Tieleman, D. Peter, Kitova, Elena N., Liu, Lan, Siuda, Iwona
We report a detailed study of the structure and stability of carbohydrate–lipid interactions. Complexes of a methylmannose polysaccharide (MMP) derivative and fatty acids (FAs) served as model systems. The dependence of solution affinities and gas-phase dissociation activation energies (Ea) on FA...
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On the Atomistic Simulation Approach Towards the Structural Stability of the ZnS Nanoparticles
DownloadFall 2015
Recently, ZnS quantum dots have attracted a lot of attention since they can be a suitable alternative for cadmium-based quantum dots, which are known to be highly carcinogenic for living systems. Suitable optoelectronic properties and non-toxic nature of ZnS quantum dots capacitate exiting...
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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...
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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....