Molecular dynamics simulations on polymeric materials

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Authors
Deng, Binghui
Issue Date
2017-12
Type
Electronic thesis
Thesis
Language
ENG
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Materials engineering
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Abstract
In the comparison of chain-growth polymerization in solution versus on surface, we found that surface-initiated polymer chains exhibited a markedly broader distribution of chain lengths and slower chain growth kinetics as compared to the solution phase process due to two key factors: (1) the formation of chain “loops” with both termini attached to the substrate via recombination and (2) the “starvation” effect, in which the live chain ends of short polymers are sterically shielded from monomers by the presence of longer neighboring chains. We further extended our reactive force fields to construct a dynamic self-assembly of “living” polymeric chains system, and demonstrated that the system could survive and maintain a steady state with a continuous supply of matter and energy, otherwise, it underwent spontaneous dissociation driven by thermodynamics.
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December 2017
School of Engineering
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Rensselaer Polytechnic Institute, Troy, NY
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