Abstract
The crystallization behaviors of five polymer chain systems grafted on a nanorod and the corresponding effect of grafting density were investigated by dynamic Monte Carlo simulations. The segment density near the interfacial regions, the number of crystallites, and the mean square radius of gyration (<Rg2>) increase with increasing grafting density, which are beneficial to the enhancement of crystallizability. Meanwhile, the crystalline morphology is greatly influenced by grafting density and polymer-nanorod interaction. For the grafted system with 52 chains, a nanohybrid shish-kebab (NHSK) structure is formed, when the polymer-nanorod interaction (Eb/Ec) is -0.4. For the system with 128 chains, a NHSK structure is formed, when Eb/Ec is -1.0. For the system with 252 chains, NHSK structure cannot be formed. The findings in this work can supply important theoretical reference for the design, preparation, and application of polymer nanocomposites.
Highlights
It was previously reported that physical properties of composite materials, such as modulus, tensile strength and conductivity, can be dramatically improved by adding fillers into polymers [1,2,3,4,5,6,7]
The crystallization process of polymer chains grafted onto a nanorod is different from these of the polymer/nanofiller blend system
The segment density near the nanorod, the number of crystallites, and the < R2g > of relaxed polymer chains increase with increasing grafting density, which are beneficial to the enhancement of crystallization ability
Summary
It was previously reported that physical properties of composite materials, such as modulus, tensile strength and conductivity, can be dramatically improved by adding fillers into polymers [1,2,3,4,5,6,7]. Carbon nanotubes, silica particles, and graphene are the commonly used nanoscale fillers, which can significantly change crystalline morphologies of polymer nanocomposites, further leading to the improvements in mechanical properties [8,9,10,11,12,13,14]. We investigated the crystallization process of polymer chains graft on two-dimensional filler and observed that the heterogeneous nucleation does not happen with high grafting density under no polymer-filler interaction because of the crowding effect of grafted chains [30]. Zhou et al studied the crystallization process of poly(ε-caprolactone)-graft-carbon nanotube but observed that no NHSK structure is formed [29]. We further explored the microscopic mechanism of crystallization process of polymers grafted on one-dimensional nanorod and investigated the effect of grafting density and polymernanorod interaction on the corresponding crystallization behaviors
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