2018
DOI: 10.1063/1.5052153
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Influence of chain stiffness on the dynamical heterogeneity and fragility of polymer melts

Abstract: It is well accepted that stiffer polymers have higher glass transition temperatures. However, the influence of chain stiffness on the slow dynamics and dynamical heterogeneity when approaching the glass transition point is still not well understood. In this work, we investigate the influence of chain stiffness on the dynamic heterogeneity and fragility of supercooled polymer melts by using molecular dynamics simulation. The chain stiffness is tuned by varying the bending strength, and the diffusion and relaxat… Show more

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Cited by 16 publications
(47 citation statements)
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“…These trends are supported by our simulation results, as shown in Figure b. Regarding the influence of chain stiffness on fragility, Figure indicates that fragility is generally larger in polymer melts with bending constraints than without bending constraints, but the difference between these two classes of models diminishes as the cohesive interaction strength increases, indicating that cohesive energy and chain stiffness parameters are highly coupled as in previous studies on molecular binding of polymers. , The trend that fragility increases with chain stiffness was predicted even earlier by the GET. , This general trend has also been identified in a number of simulation studies. ,,,,, …”
Section: Resultssupporting
confidence: 89%
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“…These trends are supported by our simulation results, as shown in Figure b. Regarding the influence of chain stiffness on fragility, Figure indicates that fragility is generally larger in polymer melts with bending constraints than without bending constraints, but the difference between these two classes of models diminishes as the cohesive interaction strength increases, indicating that cohesive energy and chain stiffness parameters are highly coupled as in previous studies on molecular binding of polymers. , The trend that fragility increases with chain stiffness was predicted even earlier by the GET. , This general trend has also been identified in a number of simulation studies. ,,,,, …”
Section: Resultssupporting
confidence: 89%
“…58,59 This general trend has also been identified in a number of simulation studies. 34,36,37,41,46,48 Therefore, the combined simulation and GET results in this section, along with those in Section 3.2, reveal both similarities and differences between polymer melts with and without bending constraints regarding the role of cohesive interaction strength in determining their thermodynamic and dynamic properties. We attribute these phenomena to the coupling effect of cohesive energy and chain stiffness on polymer glass formation.…”
Section: Characteristic Temperatures Andmentioning
confidence: 76%
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“…The decaging process relates to the α-relaxation and exhibits a maximum near τ α . Both extensive simulations and experimental studies combined with simulations , were reported. The characteristic time τ α 2 for α 2 ( t ) was found to relate nonlinearly to τ α : τ α 2 ∼ τ α ≅0.7 . …”
Section: Introductionmentioning
confidence: 99%
“…For such chains, Pan and Sun have studied NG behavior by MD simulations on coarse-grained melts including chain stiffness effects. The evaluated α 2 ( t ) display two maxima, a stronger one around the monomer decaging process and a second one in the Rouse-like subdiffusive regime that increases in strength with increasing chain stiffness.…”
Section: Introductionmentioning
confidence: 99%