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Molecular simulations of rheological, mechanical and transport properties of solid-fluid systems
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Molecular simulations of rheological, mechanical and transport properties of solid-fluid systems
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ETD_2415
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http://hdl.rutgers.edu/1782.2/rucore10001600001.ETD.000052269
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eng
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theses
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Chemical and Biochemical Engineering
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Topic
Fluid mechanics--Mathematical models
Subject
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(authority = ETD-LCSH)
Topic
Solid-liquid interfaces--Mathematical models
Abstract
In this dissertation, two distinct but relevant systems are chosen as representatives of interesting solid-fluid systems. Molecular dynamics (MD) and Monte Carlo techniques are applied to investigate the rheological, mechanical and transport properties of these systems.
Firstly, polyethylene melt embedded with silica nanoparticles is examined to be of our interest. Since it is computationally impractical to model a complex system with a molecular description, a multiscale modeling approach, which combines both atomistic and mesoscale simulations, is employed to efficiently represent and study the polymer nanoparticle systems. Based on a coarse-grained force field for polyethylene, a novel method is developed for determining the solid-fluid interaction at the spherical interface. Our coarse grained model is designed to mimic 4 nm silica nanoparticles in polyethylene melt at 423K. A series of MD simulations are performed to investigate the factors that control the homogeneity of nanofillers inside polymer matrix, also in the presence of nonionic surfactants (short chain alcohols). The effects of nanoparticle filling fraction, polymer chain length, and relative sizes between nanoparticles and polymer chains on the particle dispersion are explored. In addition, a fundamental relationship is pursued between the microstructure and macroscopic properties (transport and rheological) of polymer nanoparticle composites.
In this work another method for determining the solid-fluid interaction parameter is presented: the experimental adsorption isotherms are used to validate the potential parameters. The rapid expansion of silica nanoparticle agglomerates in supercritical carbon dioxide (RESS process) is chosen to be the system of interest. The simulations show that the effective attraction between two identical nanoparticles is most prominent for densely hydroxylated particle surfaces that interact strongly with CO2 via hydrogen bonds, while it is significantly weaker for dehydroxylated particles. We also explore the shearing forces necessary to break an agglomerate in supercritical fluid. The agglomerate experiences deformation followed by elongation, and finally break-up. The calculated diffusion coefficient of CO2 is expected to be smaller than the experimental value, because the nanoparticle agglomerate hinders fluid movement. In the direction of shearing forces, the diffusion of CO2 shows a steep increase after the breakup, confirming the rupture of the agglomerate.
Firstly, polyethylene melt embedded with silica nanoparticles is examined to be of our interest. Since it is computationally impractical to model a complex system with a molecular description, a multiscale modeling approach, which combines both atomistic and mesoscale simulations, is employed to efficiently represent and study the polymer nanoparticle systems. Based on a coarse-grained force field for polyethylene, a novel method is developed for determining the solid-fluid interaction at the spherical interface. Our coarse grained model is designed to mimic 4 nm silica nanoparticles in polyethylene melt at 423K. A series of MD simulations are performed to investigate the factors that control the homogeneity of nanofillers inside polymer matrix, also in the presence of nonionic surfactants (short chain alcohols). The effects of nanoparticle filling fraction, polymer chain length, and relative sizes between nanoparticles and polymer chains on the particle dispersion are explored. In addition, a fundamental relationship is pursued between the microstructure and macroscopic properties (transport and rheological) of polymer nanoparticle composites.
In this work another method for determining the solid-fluid interaction parameter is presented: the experimental adsorption isotherms are used to validate the potential parameters. The rapid expansion of silica nanoparticle agglomerates in supercritical carbon dioxide (RESS process) is chosen to be the system of interest. The simulations show that the effective attraction between two identical nanoparticles is most prominent for densely hydroxylated particle surfaces that interact strongly with CO2 via hydrogen bonds, while it is significantly weaker for dehydroxylated particles. We also explore the shearing forces necessary to break an agglomerate in supercritical fluid. The agglomerate experiences deformation followed by elongation, and finally break-up. The calculated diffusion coefficient of CO2 is expected to be smaller than the experimental value, because the nanoparticle agglomerate hinders fluid movement. In the direction of shearing forces, the diffusion of CO2 shows a steep increase after the breakup, confirming the rupture of the agglomerate.
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electronic resource
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xiii, 143 p. : ill.
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Ph.D.
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Includes bibliographical references (p. 136-142)
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by Yangyang Shen
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Shen
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Yangyang
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1979-
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Yangyang Shen
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Silvina
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Silvina Tomassone
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Chiew
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Yee C. Chiew
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Muzzio
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Fernando
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Fernando J. Muzzio
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Scheinbeim
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Jerry
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Jerry Scheinbeim
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Kim
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Sobin
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Sobin Kim
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Rutgers University
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Graduate School - New Brunswick
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2010
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2010-01
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xx
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Rutgers University Electronic Theses and Dissertations
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Graduate School - New Brunswick Electronic Theses and Dissertations
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doi:10.7282/T3XD11T5
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ETD doctoral
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Rights
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The author owns the copyright to this work.
Copyright
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Copyright protected
Notice
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Open
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Permission or license
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Shen
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Yangyang
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2010-01-06 14:17:53
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Yangyang Shen
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Rutgers University. Graduate School - New Brunswick
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I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
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365 days
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