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Skip to Search Results- 11Molecular dynamics simulations
- 1Activated carbon nanopores
- 1Adsorption
- 1Antithrombotic polymers
- 1Atomic Force Microscopy
- 1Bauschinger’s effect
- 1Ashrafi Khajeh, Ali Reza
- 1Cui, Yi
- 1Jin, Zhehui
- 1Khosathit, Padet
- 1Li, Wenhui
- 1Meneksedag Erol, Deniz
- 2Choi, Phillip (Chemical and Materials Engineering)
- 1Chen, Zengtao (Department of Mechanical Engineering)
- 1Choi, Phillip (chemical and materials engineering)
- 1Choi, Phillip Y. K. (Chemical and Materials Engineering)
- 1Choi, Phillip Y.K (Chemical and Materials Engineering)
- 1Hao Zhang(Chemical and materials engineering)
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A Combined Computational and Experimental Investigation of Polynucleotide Binding Polymers for Therapeutic Applications
DownloadFall 2017
Polynucleotide binding polymers have a wide range of therapeutic applications including delivery systems for therapeutic polynucleotides, and antithrombotic drugs for extracellular nucleic acid-mediated thrombogenic events. This dissertation explores polynucleotide binding polymers in these two...
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A molecular dynamics simulation study on Bauschinger’s effect in nano-scaled Cu systems with and without interfaces
DownloadSpring 2013
Employing the molecular dynamics simulation method, we investigated the responses of nano-scaled Cu systems, including single crystal(SC), and crystals with twin boundaries(TW) and grain boundaries(GB) to cyclic deformation in different strain ranges. Bauschinger’s effect occurring during the...
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Spring 2010
In recent years, the use of self-associating block copolymer based drug delivery systems have attracted increasing attention as nanoscopic carriers for the encapsulation and the controlled delivery of water insoluble drugs. Currently, most of the drug formulations proceed by “trial and error”...
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Identification of atomistic mechanisms for grain boundary migration in [001] twist boundaries: molecular dynamics simulations
DownloadFall 2009
In this thesis, molecular dynamics simulations were performed to characterize the atomic motions governing grain boundary migration in a series of [001] twist boundaries. Particularly, migrations of a θ=36.87° Σ5, a θ=22.63° Σ13 and a θ=40.23° general high angle [001] twist boundaries driven by...
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Molecular dynamics insights into nanovoid behavior in metals: from sparsely-arranged nanovoids to densely-arranged nanopores
DownloadFall 2017
Atomistic-level study of void behavior in metallic materials is a difficult task for continuum-based methods. In contrast, MD method serves as an ideal tool for real-time computer simulation of all kinds of atomistic phenomena. More and more researchers become aware of this and a few have...
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Molecular Dynamics Simulations on Crack Growth Behavior of BCC Fe under Variable Pressure Fluctuations
DownloadFall 2016
Hydrogen embrittlement is an industrial problem involving in environment, loading mode, materials. Clarifying the mechanisms of hydrogen embrittlement not only makes economic sense but also academic significance. Although laboratory tests have gained significant understanding in the research of...
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Spring 2015
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...
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Molecular Dynamics Study of the Interactions between Cations/Carbon Dioxide and Selected Mineral Surfaces
DownloadSpring 2018
Undoubtedly, we need to become increasingly aware of the changes and problems introduced to our environment. Oil sands industrial waste disposal and greenhouse gas emission are the two major by-products of the industrial processes that cause environmental concerns, such as huge tailing ponds and...
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Prediction of the Active Layer Nanomorphology in Polymer Solar Cells Using Molecular Dynamics Simulation
DownloadFall 2012
The most important factor that determines the efficiency of bulk heterojunction polymer solar cells (PSC) is the active layer structure. Continuous domains of acceptor and donor material with thicknesses in the order of 10–30 nm must be formed to yield the highest efficiency in solar cells....
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Fall 2009
Microcantilever sensor has gained much popularity because of its high sensitivity and selectivity. It consists of a micro-sized cantilever that is usually coated on one side with chemical/biological probe agents to generate strong attraction to target molecules. The interactions between the probe...