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Predicting Structure-Property Relationships in Polymers through the Development of Thermodynamically Consistent Coarse-Grained Molecular Models


Abstract Improved knowledge connecting the chemistry, structure, and properties of polymers is necessary to develop advanced materials in a materials-by-design approach. Molecular dynamics (MD) simulations can provide tremendous insight into how the fine details of chemistry, molecular architecture, and microstructure affect many physical properties; however, they face well-known restrictions in their applicable temporal and spatial scales. These limitations have motivated the development of computationally-efficient, coarse-grained methods to investigate how microstructural details affect thermophysical properties. In this dissertation, I summarize my research work in structure-based coarse-graining methods to establish the link between molecular-s... (more)
Created Date 2016
Contributor Agrawal, Vipin (Author) / Oswald, Jay (Advisor) / Peralta, Pedro (Committee member) / Chamberlin, Ralph (Committee member) / Solanki, Kiran (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Subject Engineering / Mechanical engineering / Coarse-Grained models / Polyethylene / Polymers / Polyurea
Type Doctoral Dissertation
Extent 131 pages
Language English
Copyright
Reuse Permissions All Rights Reserved
Note Doctoral Dissertation Mechanical Engineering 2016
Collaborating Institutions Graduate College / ASU Library
Additional Formats MODS / OAI Dublin Core / RIS


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Description Dissertation/Thesis