Exploration of branching topology effects on polymer melt rheology using hierarchical calculation schemes (original) (raw)
Hierarchical computational schemes based on tube theories enable calculation of rheological properties for polymers of arbitrary topology. In this study, such a scheme is used to systematically explore key rheological features of model long-chain branched systems. Empirical relations between molecular structure and rheology typically use overall molar mass and branching averages as structural variables, due to lack of knowledge on details of the topological structure or to limited structural variability between available experimental samples. The present approach clarifies the effect of additional structural variation beyond overall molar mass and branching level. For the polymer structures under consideration, arm length is found to dominate zero-shear viscosity, whereas the recoverable compliance scales with the ratio of total molar mass and backbone molar mass. Different topologies are found to lead to a different shear thinning/elasticity balance. The simulation approach provides clear hints for polymer designers that look to obtain specific property balances via topological modifications. This complements the classical empirical approach. Merging the different approaches is expected to synergistically speed up new product development.
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