Abstract
Rubber materials are mostly applied in their cross-linked states, and also majority of them are used under large cyclic deformation. Therefore, understanding the effect of cross-links under deformation is very important for developing new rubber materials. Toward this direction, the Coarse-Grained Molecular Dynamics (CGMD) simulation technique which can model cross-linked polymers with a specified polymer chain length between cross-link and entanglement is used as a powerful tool to grasp the effect of cross-link. COGNAC with its cross-linking reaction and deformation functions is used suitably to simulate the mechanical properties of cross-linked rubber. In this chapter, the formation of two types of cross-linked rubbers, viz., random cross-linked and end cross-linked, and the analysis of their physical properties under deformation using COGNAC are explained. The mechanical properties obtained with CGMD simulations showed good agreements with the theoretical values. Also, the deformation rate is found to have very large influence on the mechanical properties, and thus proper selection of deformation rate is important for the analysis of cross-linked rubber under deformation.
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