Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
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...
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| Autores principales: | , , , , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
MDPI AG
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/bfd7717984f6408aa9a93d591656c7f1 |
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| Sumario: | 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 <i>cis</i>-1,4-polyisoprene (<i>cis</i>-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<sub>g</sub>) of the <i>cis</i>-PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the <i>cis</i>-PI-fullerene(C<sub>60</sub>) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of <i>cis</i>-PI-C<sub>60</sub> 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<sub>g</sub> of the NR composites were found to increase with increasing C<sub>60</sub> concentration. The presence of C<sub>60</sub> resulted in a slight increasing of the end-to-end distance and radius of the gyration of the <i>cis</i>-PI chains. The contribution of C<sub>60</sub> and <i>cis</i>-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<sub>60</sub> composites for improving their properties. |
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