Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties
R Ketkaew and Y Tantirungrotechai, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700093 (2018).
Dissipative particle dynamics (DPD) is used to predict the mechanical properties of crosslinking-polyisoprene (PI) reinforced by single-walled carbon nanotube (SWCNT). The role of the increasing concentration of SWCNT up to 8% in morphology of PI composite is investigated. The carbon nanotube (CNT) restricts the polymer movement as indicated by the reduction of mean square displacement and the end-to-end distance. The analysis of CNT bundle reveals that the CNT forms bundle of many sizes depending on its concentration. The mechanical reinforcement of the PI composites is attributed to the restricted motion of crosslinked entangled polyisoprene and to the alignment of aggregated CNT along the elongation direction. However, the DPD alone fails to account for the change in Young's modulus of the composite system as a function of the SWCNT concentration. Using the modified segmental repulsive potential (mSRP), which prevents polymeric chain crossing and enhances polymer entanglement, can address this shortcoming. The mSRP is necessary for correct description of mechanical reinforcement in a polymer composite system. To obtain quantitative agreement with the experimental modulus, the polyisoprene interaction parameter is modified from the published value by 10%. This modified parameter is found to work well for the simulation of polyisoprene composites.
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