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- 10Molecular dynamics simulations
- 1Antithrombotic polymers
- 1Atomic Force Microscopy
- 1Bauschinger’s effect
- 1Block copolymers
- 1Ashrafi Khajeh, Ali Reza
- 1Cui, Yi
- 1Khosathit, Padet
- 1Meneksedag Erol, Deniz
- 1Naderi Khorshidi, Zeinab
- 1Patel, Sarthakkumar
A Combined Computational and Experimental Investigation of Polynucleotide Binding Polymers for Therapeutic ApplicationsDownload
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...
A molecular dynamics simulation study on Bauschinger’s effect in nano-scaled Cu systems with and without interfacesDownload
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...
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”...
Identification of atomistic mechanisms for grain boundary migration in  twist boundaries: molecular dynamics simulationsDownload
In this thesis, molecular dynamics simulations were performed to characterize the atomic motions governing grain boundary migration in a series of  twist boundaries. Particularly, migrations of a θ=36.87° Σ5, a θ=22.63° Σ13 and a θ=40.23° general high angle  twist boundaries driven by...
Molecular Dynamics Simulations on Crack Growth Behavior of BCC Fe under Variable Pressure FluctuationsDownload
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...
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...
Molecular Dynamics Study of the Interactions between Cations/Carbon Dioxide and Selected Mineral SurfacesDownload
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...
Molecular dynamics insights into nanovoid behavior in metals: from sparsely-arranged nanovoids to densely-arranged nanoporesDownload
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...
Prediction of the Active Layer Nanomorphology in Polymer Solar Cells Using Molecular Dynamics SimulationDownload
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....
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...