Elastomeric networks computer simulations

Monte Carlo computer simulations were also carried out on filled networks [50,61-63] in an attempt to obtain a better molecular interpretation of how such dispersed fillers reinforce elastomeric materials. The approach taken enabled estimation of the effect of the excluded volume of the filler particles on the network chains and on the elastic properties of the networks. In the first step, distribution functions for the end-to-end vectors of the chains were obtained by applying Monte Carlo methods to rotational isomeric state representations of the chains [64], Conformations of chains that overlapped with any filler particle during the simulation were rejected. The resulting perturbed distributions were then used in the three-chain elasticity model [16] to obtain the desired stress-strain isotherms in elongation. 

J.E. Mark, Simulations of networks and elastomeric properties. In M. Doyama, J. Kihara, M. Tanaka and R. Yamamoto (Eds.), Computer Aided Innovation of New Materials 11, Elsevier, Amsterdam, 1993. 

---