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Multiscale Modeling of Structure-Property Relationships in Polymers with Heterogenous Structure

Abstract The exceptional mechanical properties of polymers with heterogeneous structure, such as the high toughness of polyethylene and the excellent blast-protection capability of polyurea, are strongly related to their morphology and nanoscale structure. Different polymer microstructures, such as semicrystalline morphology and segregated nanophases, lead to coordinated molecular motions during deformation in order to preserve compatibility between the different material phases. To study molecular relaxation in polyethylene, a coarse-grained model of polyethylene was calibrated to match the local structural variable distributions sampled from supercooled atomistic melts. The coarse-grained model accurately reproduces structural properties, e.g.,... (more)
Created Date 2017
Contributor Li, Yiyang (Author) / Oswald, Jay (Advisor) / Rajan, Subramaniam (Committee member) / Solanki, Kiran (Committee member) / Chamberlin, Ralph (Committee member) / Rajagopalan, Jagannathan (Committee member) / Arizona State University (Publisher)
Subject Mechanical engineering / Polymer chemistry / Computational chemistry / morphology / polyurea / semicrystalline polyethylene / shock hugoniot / structure-property relationship / toughness
Type Doctoral Dissertation
Extent 127 pages
Language English
Reuse Permissions All Rights Reserved
Note Doctoral Dissertation Mechanical Engineering 2017
Collaborating Institutions Graduate College / ASU Library
Additional Formats MODS / OAI Dublin Core / RIS

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Description Dissertation/Thesis