Zhang Ji-tang, Li Si-jia, Liang Ji-cai, Shi Tong-fei, Zhang Wan-xi. Effects of Short Chain on Entanglement and Dynamics of Long Chain in Bidisperse Polymer Films. [J]. Acta Polymerica Sinica (12):1752-1757(2016)
DOI:
Zhang Ji-tang, Li Si-jia, Liang Ji-cai, Shi Tong-fei, Zhang Wan-xi. Effects of Short Chain on Entanglement and Dynamics of Long Chain in Bidisperse Polymer Films. [J]. Acta Polymerica Sinica (12):1752-1757(2016) DOI: 10.11777/j.issn1000-3304.2016.16214.
Effects of Short Chain on Entanglement and Dynamics of Long Chain in Bidisperse Polymer Films
Structure-property and structure-function relationships for macromolecular thin films have attracted intensive research efforts.When tailored film thickness and the size of enwrapped macromolecules fall in the same order
nano-scale structural features are more prominent
which leads to significant change in macro-scale thermodynamical properties.The conformational distortions of macromolecules resulted from these nano-scale structural confinements
and the factor of chain entanglements within the polymer films are found in close causation with the dynamics of chains.The nature of macromolecule polydispersity has significantly complicated the situation.Nevertheless
there is few reported academic studies on corresponding mechanisms in the literature.In this paper
by virtue of Monte Carlo simulation jointed with primitive path analysis
we investigated the effect of polydispersity on the entanglement and dynamics of chains in thin macromolecular films.Specifically
a coarse-grained model of a bidispersed polymer melt under confined conditions was considered
and the focus was on the influence of weight fraction of relatively short chains on the entanglement and dynamics of long chains in polymer films.Our simulation indicated that
for higher weight fraction of short chain
the chain entanglements with low correlations could be easily released; and thus the confinement of neighboring particles dominated long-chain dynamics and caused it to decrease with decreased film thickness.In contrast
for lower weight fraction of short chains
the entanglement with high correlations was relatively hard to be released
the number and correlations of entanglements led to a nonmonotonic variation in long-chain dynamics with the film thickness.The usage of Monte Carlo simulation enables topological ergodicity
which leads to an efficient capture of macromolecular conformation.With the primitive path analysis of polymers under energy optimization
a physical picture demonstrating the relationship between polydispersity and chain entanglements/dynamics could be expected.
关键词
高分子薄膜分子量双分散高分子链缠结动力学Monte Carlo模拟
Keywords
Polymerthin filmBidispersityChain entanglementDynamicsMonte Carlo simulation
Progress in the Viscoelasticity Study of Giant Molecules
Monte Carlo Study on Self-assembly Behavior of Asymmetric Diblock Copolymers under Spherical Shell Confinement
Polymerization Process Regulation Based on Photoinitiator Decomposition Kinetics
Related Author
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Related Institution
Key Laboratory of Functional Polymer Materials of the Ministry of Education, College of Chemistry, Nankai University
Center for Advanced Low-dimension Materials, State Key Laboratory for Modification of Chemcial Fibers and Polymer Materials, College of Materials Science and Engineering, Donghua University
University of Chinese Academy of Sciences
School of Chemistry and Chemical Engineering of Southwest Petroleum University
Anhui Province Natural Gas Development Company Limited