Artikel ; Online: Nanocomposite of Fullerenes and Natural Rubbers
Polymers, Vol 13, Iss 4044, p
MARTINI Force Field Molecular Dynamics Simulations
2021 Band 4044
Abstract: 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 ... ...
| Abstract | 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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| Schlagwörter | molecular dynamics simulations ; natural rubber ; cis -1,4-polyisoprene ; MARTINI force field ; Organic chemistry ; QD241-441 |
| Thema/Rubrik (Code) | 620 |
| Sprache | Englisch |
| Erscheinungsdatum | 2021-11-01T00:00:00Z |
| Verlag | MDPI AG |
| Dokumenttyp | Artikel ; Online |
| Datenquelle | BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl) |
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