Publications by authors named "Zengqiang Zhai"
We have performed coarse-grained molecular dynamics simulations to study the isothermal crystallization of bimodal and unimodal molecular weight distribution (MWD) polymers with equivalent average molecular weight (). By using primitive path analysis, we can monitor the entanglement evolution during the process of crystallization. We have discovered a quantitative correlation between the degree of disentanglement and crystallinity, indicating that chain disentanglement permits the process of crystallization.
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- The study uses molecular dynamics simulations to explore the crystallization ability of a coarse-grained FENE Lennard-Jones polymer model, assessing different crystallite structures.
- The body-centered orthorhombic structure was determined to be the most energetically favorable among five perfect crystallite arrangements evaluated.
- By applying optimal parameters, large lamellar crystallites resembling real semicrystalline polymers were formed, achieving a crystallinity of 60%-70%, indicating the model's effectiveness in simulating polymer microstructures.