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Atomistic simulation of crystallization of a polyethylene melt in steady uniaxial extension

✍ Scribed by Chunggi Baig; Brian J. Edwards


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
912 KB
Volume
165
Category
Article
ISSN
0377-0257

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✦ Synopsis


We present simulation results of flow-induced crystallization of a dense polymeric liquid subjected to a strong uniaxial elongational flow using a rigorous nonequilibrium Monte Carlo method. A distinct transition between the liquid and the crystalline phases occurred at critical values of flow strength, with an abrupt, discontinuous transition of the overall chain conformation. The flow-induced crystalline phase matched quantitatively the experimental X-ray diffraction data of the real crystals remarkably well, including the sharp Bragg peaks at small wavenumbers, k < 1.5 Γ… -1 , indicating the existence of a global long-range ordering. We also found that the enthalpy change ( H = 225 J/g) during the phase transition was quantitatively very similar to the experimental heat of fusion (276 J/g) of polyethylene crystals under quiescent conditions. Furthermore, a detailed analysis of the configuration-based temperature provided a sound microscopic physical origin for the effective enhancement of the crystallization (or melting) temperature that has been observed in experiments. Simulation results also allow for the deduction of potential nonequilibrium expressions for thermodynamic quantities, such as temperature and heat capacity.


πŸ“œ SIMILAR VOLUMES


Crystallization of linear polyethylene f
✍ T. Kowalewski; A. Galeski πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 874 KB

Crystallization and primary nucleation of linear polyethylene has been studied by means of a custom-made miniature pressure apparatus. It has been shown that during isothermal compression of linear polyethylene melt at a constant rate crystallization occurs. In the range of fastest conversion rates