Elastomeric networks filler simulations

In the present approach, the simulations focus on the ways the filler particles change the distribution of the end-to-end vectors of the polymer chains making up the elastomeric network, fi-om the fact that the filler excludes the chains firom the volumes it occupies. The changes in the polymer chain distributions fi om this filler excluded volume effect then cause associated changes in the mechanical properties of the elastomer host matrix. Single polymer chains are... 

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. 

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