Abstract
Dissipative particle dynamics (DPD), a mesoscopic simulation approach, has been used to investigate the effect of volume fraction, the different degree of functionalization, and the effect of PE length on the structural property of the immiscible polyethylene (PE)/carbon nanotube (CNT) in a system. In this work, the interaction parameter in DPD simulation, related to the Flory−Huggins interaction parameter, χ, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics (MD) simulation. The immiscibility property of CNT and PE polymer induces the phase separation and exhibits different architectures at different volume fractions. In order to observe the effects of different degrees of functionalization, we change the repulsive interaction parameter to simulate the different degrees of functionalization. In order to observe the effect of volume fraction and different degrees of functionalization, the radius of gyration and order parameter are used to observe the arrang...
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