Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations

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 (Tg) of the cis-PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the cis-PI-fullerene(C60) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of cis-PI-C60 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 Tg of the NR composites were found to increase with increasing C60 concentration. The presence of C60 resulted in a slight increasing of the end-to-end distance and radius of the gyration of the cis-PI chains. The contribution of C60 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-C60 composites for improving their properties.

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

“…Typically, each CG bead represents a group of atoms. Therefore, the transition from atomistic models to CG ones can significantly reduce the number of particles in a system and, consequently, the number of degrees of freedom but simultaneously may also lead to inaccuracies when computing properties via fluctuation-dissipation relations [ 168 ]. The other main disadvantage is the loss of essential chemical details.…”

State-of-the-Art of Polymer/Fullerene C60 Nanocomposite Membranes for Water Treatment: Conceptions, Structural Diversity and Topographies

“…The inclusion of fullerene contents have significantly improved technological membrane parameters towards the remediation of environmental effluents [ 152 ]. Kitjanon et al [ 153 ] developed and studied the cis-1,4-polyisoprene and C 60 -based nanocomposite membranes via coarse-grained molecular dynamics simulation. Nanoparticles with 0–32 phr fullerene were loaded, and then, simulations were performed over 200 microseconds.…”

“… Snapshots of cis-1,4-polyisoprene and C 60 -based nanocomposite membranes with varying nanofiller contents from 0 (melt) to 32 phr [ 153 ]. Reproduced with permission Creative Commons Attribution License.…”

Monte Carlo simulations of nanotube filler in composite material: code optimization

“…Molecular dynamic (MD) simulations were used to investigate the interactions of biological molecules [2][3][4][5][6]. Recently, MD simulations have been extended to examine the relationship between microscopic behaviours and the macroscopic properties of composite materials [7,8]. Moreover, the free energy of the nanofiller aggregation in polymer matrix was calculated as a function of the nanofiller concentrations.…”

“…Moreover, the free energy of the nanofiller aggregation in polymer matrix was calculated as a function of the nanofiller concentrations. [8] Nanofiller aggregation plays an important role in the electrical percolation behaviour of CPCs, however the percolation behaviour is still difficult to study by using MD simulations because of time-consuming. In addition, Monte Carlo (MC) technique is more effective to simulate the random dispersion of nanofiller in polymer matrix and to determine the percolation behaviour of CPCs.…”