The influences of grafting density and polymer–nanoparticle interaction on crystallisation of polymer composites. Issue 9 (12th June 2020)

• Record Type: Journal Article
• Authors: Hao, Tongfan; Ming, Yongqiang; Zhang, Shuihua; Xu, Ding; Liu, Rongjuan; Zhou, Zhiping; Nie, Yijing
• Is Part Of: Molecular simulation. Volume 46:Issue 9(2020)
• Page Start: 678
• Page End: 688
• Publication Date: 2020-06-12
• Subjects: Monte Carlo simulations -- crystallisation -- grafted polymers; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2019.1587760
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: Crystallisation of polymer chains grafted onto a nanoparticle and the effects of grafting density and polymer–nanoparticle interaction were investigated by Monte Carlo simulations. The increase of grafting density leads to the improvements of nucleation ability and the increase in both melting point and final crystallinity. Moreover, the increase of interfacial interaction can lead to the changes of nucleation mode from homogenous nucleation to heterogeneous nucleation, accelerating the nucleation process. To explain the increase of melting point induced by grafting, a prediction of theoretical formula is established, which indicates that the melting point is related to the deformation and concentration of grafted polymer chains. Our findings develop a thermodynamic background for the crystallisation of grafted polymer systems and explain the corresponding experimental results, which has a certain guiding implication for the design, preparation and application of polymer nanocomposites.