Theses and Dissertations
This collection includes both ASU Theses and Dissertations, submitted by graduate students, and the Barrett, Honors College theses submitted by undergraduate students.
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Description
A comprehensive and systematic investigation on the diffusion and phase behaviors of nanoparticles and macromolecules in two component liquid-liquid systems via Molecule Dynamic (MD) simulations is presented in this dissertation.
The interface of biphasic liquid systems has attracted great attention because it offers a simple, flexible, and highly reproducible template for the assembly of a variety of nanoscale objects. However, certain important fundamental issues at the interface have not been fully explored, especially when the size of the object is comparable with the liquid molecules. In the first MD simulation system, the diffusion and self-assembly of nanoparticles with different size, shape and surface composition were studied in an oil/water system. It has been found that a highly symmetrical nanoparticle with uniform surface (e.g. buckyball) can lead to a better-defined solvation shell which makes the “effective radius” of the nanoparticle larger than its own radius, and thus, lead to slower transport (diffusion) of the nanoparticles across the oil-water interface. Poly(N-isopropylacrylamide) (PNIPAM) is a thermoresponsive polymer with a Lower Critical Solution Temperature (LCST) of 32°C in pure water. It is one of the most widely studied stimulus-responsive polymers which can be fabricated into various forms of smart materials. However, current understanding about the diffusive and phase behaviors of PNIPAM in ionic liquids/water system is very limited. Therefore, two biphasic water-ionic liquids (ILs) systems were created to investigate the interfacial behavior of PNIPAM in such unique liquid-liquid interface. It was found the phase preference of PNIPAM below/above its LCST is dependent on the nature of ionic liquids. This potentially allows us to manipulate the interfacial behavior of macromolecules by tuning the properties of ionic liquids and minimizing the need for expensive polymer functionalization. In addition, to seek a more comprehensive understanding of the effects of ionic liquids on the phase behavior of PNIPAM, PNIPAM was studied in two miscible ionic liquids/water systems. The thermodynamic origin causes the reduction of LCST of PNIPAM in imidazolium based ionic liquids/water system was found. Energy analysis, hydrogen boding calculation and detailed structural quantification were presented in this study to support the conclusions.
The interface of biphasic liquid systems has attracted great attention because it offers a simple, flexible, and highly reproducible template for the assembly of a variety of nanoscale objects. However, certain important fundamental issues at the interface have not been fully explored, especially when the size of the object is comparable with the liquid molecules. In the first MD simulation system, the diffusion and self-assembly of nanoparticles with different size, shape and surface composition were studied in an oil/water system. It has been found that a highly symmetrical nanoparticle with uniform surface (e.g. buckyball) can lead to a better-defined solvation shell which makes the “effective radius” of the nanoparticle larger than its own radius, and thus, lead to slower transport (diffusion) of the nanoparticles across the oil-water interface. Poly(N-isopropylacrylamide) (PNIPAM) is a thermoresponsive polymer with a Lower Critical Solution Temperature (LCST) of 32°C in pure water. It is one of the most widely studied stimulus-responsive polymers which can be fabricated into various forms of smart materials. However, current understanding about the diffusive and phase behaviors of PNIPAM in ionic liquids/water system is very limited. Therefore, two biphasic water-ionic liquids (ILs) systems were created to investigate the interfacial behavior of PNIPAM in such unique liquid-liquid interface. It was found the phase preference of PNIPAM below/above its LCST is dependent on the nature of ionic liquids. This potentially allows us to manipulate the interfacial behavior of macromolecules by tuning the properties of ionic liquids and minimizing the need for expensive polymer functionalization. In addition, to seek a more comprehensive understanding of the effects of ionic liquids on the phase behavior of PNIPAM, PNIPAM was studied in two miscible ionic liquids/water systems. The thermodynamic origin causes the reduction of LCST of PNIPAM in imidazolium based ionic liquids/water system was found. Energy analysis, hydrogen boding calculation and detailed structural quantification were presented in this study to support the conclusions.
ContributorsGao, Wei (Author) / Dai, Lenore (Thesis advisor) / Jiao, Yang (Committee member) / Liu, Yongming (Committee member) / Green, Matthew (Committee member) / Emady, Heather (Committee member) / Arizona State University (Publisher)
Created2017
Description
This investigation is focused on the consideration of structural uncertainties in nearly-straight pipes conveying fluid and on the effects of these uncertainties on the dynamic response and stability of those pipes. Of interest more specifically are the structural uncertainties which affect directly the fluid flow and its feedback on the structural response, e.g., uncertainties on/variations of the inner cross-section and curvature of the pipe. Owing to the complexity of introducing such uncertainties directly in finite element models, it is desired to proceed directly at the level of modal models by randomizing simultaneously the appropriate mass, stiffness, and damping matrices. The maximum entropy framework is adopted to carry out the stochastic modeling of these matrices with appropriate symmetry constraints guaranteeing that the nature, e.g., divergence or flutter, of the bifurcation is preserved when introducing uncertainty.
To support the formulation of this stochastic ROM, a series of finite element computations are first carried out for pipes with straight centerline but inner radius varying randomly along the pipe. The results of this numerical discovery effort demonstrate that the dominant effects originate from the variations of the exit flow speed, induced by the change in inner cross-section at the pipe end, with the uncertainty on the cross-section at other locations playing a secondary role. Relying on these observations, the stochastic reduced order model is constructed to model separately the uncertainty in inner cross-section at the pipe end and at other locations. Then, the fluid related mass, damping, and stiffness matrices of this stochastic reduced order model (ROM) are all determined from a single random matrix and a random variable. The predictions from this stochastic ROM are found to closely match the corresponding results obtained with the randomized finite element model. It is finally demonstrated that this stochastic ROM can easily be extended to account for the small effects due to uncertainty in pipe curvature.
To support the formulation of this stochastic ROM, a series of finite element computations are first carried out for pipes with straight centerline but inner radius varying randomly along the pipe. The results of this numerical discovery effort demonstrate that the dominant effects originate from the variations of the exit flow speed, induced by the change in inner cross-section at the pipe end, with the uncertainty on the cross-section at other locations playing a secondary role. Relying on these observations, the stochastic reduced order model is constructed to model separately the uncertainty in inner cross-section at the pipe end and at other locations. Then, the fluid related mass, damping, and stiffness matrices of this stochastic reduced order model (ROM) are all determined from a single random matrix and a random variable. The predictions from this stochastic ROM are found to closely match the corresponding results obtained with the randomized finite element model. It is finally demonstrated that this stochastic ROM can easily be extended to account for the small effects due to uncertainty in pipe curvature.
ContributorsShah, Shrinil (Author) / Mignolet, Marc P (Thesis advisor) / Liu, Yongming (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2017