A Molecular Dynamics Study of Noncovalent Interactions between Rubber and Fullerenes

The percolation and networking of filler particles is an important issue in the field of rubber reinforcement, and much effort is given to clarify the true nature of the reinforcement mechanism and the viscoelastic behavior. The concentration of nanofillers also in the presence of large amounts of carbon black is a parameter that can influence the macroscopic rubber behavior. In this paper, noncovalent interactions between C60 fullerenes with poly-1,4-cis-isoprene (PI) either as such or modified are studied through atomistic simulations based on molecular mechanics (MM) and molecular dynamics (MD) methods. At first, the conformational properties of a single chain and of 12 PI chains in a periodic simulation box are studied. Afterwards, the conformational properties of a single PI chain polymer terminated with a -COOH group, and then a bulk system formed by chains of unmodified and some PI modified chains are considered. Then, the systems formed by adding fullerenes to these two different bulk systems are studied. Relatively small interaction energy between rubber and fullerenes being well dispersed in the sample is found. The simulations showed a preferential tendency of fullerenes to display self-aggregation, in the presence of even a small fraction of modified polymer chains.