Illustrative Modeling Studies on Elastomers and Rubberlike Elasticity

摘要

Examples are given to illustrate the use of computer modeling to elucidate the structures of elastomeric polymer networks, and to provide guidance on controlling these structures to maximize mechanical properties. The first example involves simulations of the gelation process leading to the network structures necessary for rubberlike elasticity. In other examples, Monte Carlo simulations of network chains are used to characterize non-Gaussian effects, to simulate the structures and properties of networks having multimodal distributions of chain lengths, and to interpret network thermoelasticity. Crystallization is simulated by generating chains having representative sequence distributions and then identifying matched-sequences that could lead to the formation of crystallites. Finally, elastomer reinforcement by fillers is being modeled by simulations of chains in the vicinity of filler particles to determine the importance of this excluded-volume effect.