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Skip to Search Results- 10Molecular-dynamics
- 3Bimetallic catalysts
- 3Methane combustion
- 3Nanoparticles
- 2Palladium
- 2Ring opening
- 2Shen, Jing
- 1Gao, Muziyuan
- 1Garcia, Jan Ulric M.
- 1Javaheri, Ali
- 1Khalkhali, Mohammad
- 1Nassiri, Hanieh
- 3Choi, Phillip (Chemical and Materials Engineering)
- 3Semagina, Natalia (Chemical and Materials Engineering)
- 3Zhang, Hao (Chemical and Materials Engineering)
- 1Chen, Weixing(Chemical & Materials Engineering)
- 1Choi, Phillip (Department of Chemical and Materials Engineering)
- 1Hayes, Robert (Chemical and Materials Engineering)
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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 2012
A Lennard-Jones gas confined by two parallel solid walls was studied using non-equilibrium Molecular Dynamics, where one-dimensional, steady heat flow was introduced through the gas. Under this condition, the velocity distribution in the direction of heat flow was found to develop skewness and...
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Spring 2011
Selective ring opening of naphthenic molecules is a preferred reaction to increase cetane number of fuels, and it should result in products with no loss in molecular weight and longer alkyl side chains. Benzocyclopentane (indan) ring opening was studied under hydrogen atmospheric pressure at 609...
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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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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
Bimetallicity is known to provide synergistic effects and improve catalytic performance of monometallic counterparts in a variety of applications. Conventional impregnation methods for supported catalyst preparation do not allow for the control of bimetallic nanoparticle structure or size, which...
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Spring 2018
The beneficial feature of the application of natural gas in the automotive industry is the lowest carbon content of any fossil fuel, which results in the lowest CO2 emissions. On the other hand, the concern of atmospheric pollution due to methane emissions from natural-gas vehicles (NGV) engines...
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Fall 2016
Recently, considerable research has been conducted into solid-acid catalyzed carbonylation of dimethyl ether (DME) to methyl acetate (MeOAc), which can be further used for the iodine-free production of ethanol or acetic acid. The zeolite mordenite (H-MOR) is known as a potential catalyst but is...
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Fall 2011
Molecular dynamics simulations were performed to investigate hydrogen interaction with edge dislocations during deformation in α-Fe. In particular, uniaxial tensile tests at different hydrogen concentration were conducted in a single crystal iron with high density of edge dislocations introduced...
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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....