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Submerged in a solvent-containing environment and subject to applied forces, a nonaffine molecular chain network absorbs the solvent and deforms, forming an elastomeric gel. The Helmholtz free energy of the gel is separated into the contribution due to stretching the nonaffine molecular chain network and that due to mixing the polymer and the solvent. The effect of the nonaffine movement of the molecular chain on the deformation behavior of the gel is discussed.

To clarify the essential deformation characteristics of silica-filled rubber, we construct the finite element homogenization models of silica-filled rubber with newly proposed nonaffine molecular chain network model of rubber. These models can reflect the generation of complicated inter-fillers connecting phases where the characteristics of rubber are intricately changed depending on the volume fraction of silica coupling agent and relative size of particles and their location. The results obtained clarified the essential physical enhancement mechanisms of deformation resistance and hysteresis loss for rubber filled with silica with different distribution patterns under diffrent rate of deformation. The volume fraction of coupling agent essentially affects the deformation behavior of silica filled rubber which suggests the high controlability of the material characteristics of silica filled rubber as compared with carbon black filled rubber.

The mechanical properties of polymers are strongly influenced by meso-scale (10-9~10-3 m) structure such as entanglement, molecular weight distribution, orientation, etc. It is important to understand the relationship between the mechanical properties of polymeric material and meso-scale structure. Some studies related to the relationship have been made. However detail of the relationship is still unclear. Especially, the studies emphasize on entanglement and branch are few. This study aims to clear the role of entanglement and branch for mechanical properties by simulating the meso-scale structure using 3D network models. In the models, there are two structures considered. One of them has no branch, and, others have branch. Large strain deformation of network models is evolved via improved molecular dynamics analysis.