The mechanical properties of natural rubber (NR) composites depend on many factors, including the filler loading, filler size, filler dispersion, and filler-rubber interfacial interactions. Thus, NR composites with nano-sized fillers have attracted a great deal of attention for improving properties such as stiffness,
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The mechanical properties of natural rubber (NR) composites depend on many factors, including the filler loading, filler size, filler dispersion, and filler-rubber interfacial interactions. Thus, NR composites with nano-sized fillers have attracted a great deal of attention for improving properties such as stiffness, chemical resistance, and high wear resistance. Here, a coarse-grained (CG) model based on the MARTINI force field version 2.1 has been developed and deployed for simulations of
cis-1,4-polyisoprene (
cis-PI). The model shows qualitative and quantitative agreement with the experiments and atomistic simulations. Interestingly, only a 0.5% difference with respect to the experimental result of the glass transition temperature (T
g) of the
cis-PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the
cis-PI-fullerene(C
60) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of
cis-PI-C
60 composites with varying fullerene concentrations (0–32 parts per hundred of rubber; phr) were performed over 200 microseconds. The structural, mechanical, and thermal properties of the composites were determined. The density, bulk modulus, thermal expansion, heat capacity, and T
g of the NR composites were found to increase with increasing C
60 concentration. The presence of C
60 resulted in a slight increasing of the end-to-end distance and radius of the gyration of the
cis-PI chains. The contribution of C
60 and
cis-PI interfacial interactions led to an enhancement of the bulk moduli of the composites. This model should be helpful in the investigations and design of effective fillers of NR-C
60 composites for improving their properties.
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