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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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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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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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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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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....
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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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On the Atomistic Simulation Approach Towards the Structural Stability of the ZnS Nanoparticles
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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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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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Fall 2015
Microtubules are cellular structures that are crucial to many cellular functions including maintenance of cell shape, vesicular transport, and cell division. The dynamic instability of microtubules is the basic feature which enables them to do their cellular functions. Their pivotal role in cell...
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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...