Molecular dynamics simulations on polymeric materials
Authors
Deng, Binghui
ORCID
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Other Contributors
Shi, Yunfeng
Schadler, L. S. (Linda S.)
Ozisik, Rahmi
Palermo, Edmund
Underhill, Patrick T.
Schadler, L. S. (Linda S.)
Ozisik, Rahmi
Palermo, Edmund
Underhill, Patrick T.
Issue Date
2017-12
Keywords
Materials engineering
Degree
PhD
Terms of Use
This electronic version is a licensed copy owned by Rensselaer Polytechnic Institute, Troy, NY. Copyright of original work retained by author.
Full Citation
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.
Description
December 2017
School of Engineering
School of Engineering
Department
Dept. of Materials Science and Engineering
Publisher
Rensselaer Polytechnic Institute, Troy, NY
Relationships
Rensselaer Theses and Dissertations Online Collection
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