I will tell the story of how fundamental aspects of the statistical physics of many-body dynamics of polymers discovered in the 1970s, via experiments on well-characterised monodisperse materials have now permitted the in silicodesign of polymer melts for specific rheological and processing response. A hierarchy of models have been refined through application to a series of increasingly complex polymer industrial material design in the cases of metallocene-family LCB materials and Low Density Polyethylene [1,2]. Two key advances are the calculation of fluctuation timescales and the propagation of chain stretch in highly extensional flows (fig.1). Simulations of the polymerisation process itself need to be linked to the rheological computations with complex data structure and molecular physics. As a final stage it is possible to simulate the response of complex-topology melts in complex flows, through computing with the rheological models in non-Newtonian simulations. A recent example has been the identification of chain stretch in the predictive modelling of extrudate swell [3]. This molecular-physics based methodology now allows the molecular design of the important process quality of ‘melt strength’, a process that has been recently achieved in a collaboration with Exxon scientists addressing a polyethylene melt copolymerised with a diene and a metallocene catalyst.

Molecular theory of polymer rheology from physics to chemical engineering

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.