Journal
MOLECULAR SIMULATION
Volume 46, Issue 10, Pages 727-735Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2020.1763986
Keywords
Glass transition temperatures; isolated polymer chains; confinement effects; multiscale simulations
Funding
- double first-class discipline construction programme of Hunan province
- Innovative Research Team in Higher Educational Institute of Hunan Province
- Talent Support Plan of Hunan University of Humanities Science & Technology (HUHST)
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Molecular dynamics simulations have been performed with chemically realistic coarse-grained potentials to assess the effects of molecular weight on the glass transition temperatures (T-g) of single-chain particle of poly(ethylene oxide) in a vacuum. It is found that all the long isolated chains form impact globule like configurations, and higher molecular weight and lower temperature lead to more perfect sphericity. With increasing molecular weight, the simulated T-g of the isolated chain tends to increase whereas the T-g of the bulk undergoes a slight change. The confinement effects are associated with localisation of chain ends at the surface and specific surface areas. More importantly, the T-g shift can be quantified by the solubility parameter that includes the contribution of conformational change. As compared to the conventional definition that only sums intermolecular interactions, such solubility parameter is a better metric in simulations to explain the confinement effects since it does not depend upon the degree of equilibration as the T-g. These results can be quite valuable to clarifying glass transition behaviour of polymers films.
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