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Visit of Professor Yuichi Masubuchi

from: Kyoto University - Japan 11/26/2014 - 15:00 - Room A51 - DCB

Molecular Modeling of Entangled Polymer Dynamics and Rheology

In this talk, molecular modeling of entangled polymer dynamics to achieve fast and efficient prediction of the rheology is in focus. To optimize processing conditions of polymers, petrochemical industry demands a tool to design the flow properties of polymeric liquids via the molecular characteristics that are controllable nowadays owing to the development of synthesis technology. To predict the material property from the molecular characteristics, a straightforward idea is use of molecular dynamics simulations. However, for rheology of polymers this option is not practical. This is because the flow of polymeric liquids is dominated by slow molecular motion for which the characteristic time is far from the traceable range of conventional molecular simulations. To overcome this difficulty, challenges have been made on the coarse-grained modeling where the polymer is assumed to move a certain manner. The most successful model is the tube model and its modifications, which assumes that the polymer motion in entangled state is cast into the motion of single polymer confined in a tube. The single chain modeling in the tube model draws advantage on the reduction of computation, but the drawback is the oversimplification to account the effect of surrounding polymer chains. To eliminate this problem, multi-chain models have been developed locating between the conventional molecular simulations and the tube model. The multi-chain models enable us to attain efficient and fast calculation to predict rheology of polymers from their molecular structure. Further, the combination use of the coarse-grained simulation and the computational fluid dynamics shows a possibility of unified design of polymer processing.

Reference: Y. Masubuchi, “Simulating the flow of entangled polymers”, Annu. Rev. Chem. Biomol. Eng. 5, 11-33, 2014

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