Journal
POLYMER
Volume 224, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.polymer.2021.123740
Keywords
Structure-property relationship; Stress relaxation; Monte Carlo simulation
Categories
Funding
- National Natural Science Foundation of China [21734005]
- Program for Changjiang Scholars and Innovative Research Teams in University
- Program for CAS Interdisciplinary Team
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By utilizing four sets of interaction parameters to characterize the thermodynamic and kinetic aspects of local intrachain and interchain interactions between monomers, our study showed that the kinetic aspects of intrachain and interchain interactions have a greater impact on diffusion energy in polymers compared to their thermodynamic aspects, as demonstrated through kinetic Monte Carlo simulations.
How the repeating-unit chemistry dominates polymer viscoelasticity remains as unclear. We employed four-set interaction parameters to represent thermodynamic and kinetic aspects of local intrachain and interchain interactions between monomers, which characterize polymer repeating-unit chemistry. We performed kinetic Monte Carlo simulations of Debye stress relaxation in stretched and parallel-aligned bulk amorphous polymers and evaluated the relative importance of each interactions in the diffusion energy derived from their Arrhenius fluid behaviors. The results demonstrated that, under the same strengths, the kinetic aspects of intrachain and interchain interactions raise much higher diffusion energies than their thermodynamic aspects. We discussed the example case of polyethylene. Our work paves the way towards the prediction of the structure-property relationship of the mechanical properties in bulk amorphous polymers.
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