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Toray and the University of Chicago Group Develop Computational Predictive Technique to Speed Up Polymer Recycling R&D

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Feb. 16, 2023

Toray Industries, Inc.

Tokyo, Japan, February 16, 2023 – Toray Industries, Inc., announced today that it and a research group that Professor Juan de Pablo leads at the University of Chicago have jointly developed a multiscale simulation technique (see glossary note 1) that can accurately predict viscoelasticity (see glossary note 2) from the chemical structures of polymers. 

Macromolecules and the Journal of Polymer Science published articles on the predictive precision and versatility of this computational technique.

Viscoelasticity is an important physical property in polymer molding and processing processes. The viscoelasticity of polymers fluctuates greatly with the use of waste materials. 

The new computational technique makes it possible to predict viscoelasticity from the research stage, and should accelerate the development of products, including those designed for recycling. Toray aims to leverage the technique in its digital transformation efforts to speed up polymer recycling R&D.

Polymer viscoelasticity is vital to precisely control size and performance in molding processes with raw materials, such as to create fibers and films. When recycling polymers, the viscoelasticity of raw materials depends much on waste amounts and conditions. This necessitates frequent adjustments to molding processes, causing yields to fall.

Toray and the University of Chicago therefore set about jointly developing a multiscale simulation technique that can accurately predict viscoelasticity from the chemical structure of polymers at research stages without requiring experimentation. This became possible by combining the computational molecular design technology (see glossary note 3) that Toray has cultivated the years with the University of Chicago’s coarse-graining methodology (see glossary note 4). 

Verifying the principles of this computational setup with polystyrene and nylon 6 demonstrated good reproduction of viscoelastic data obtained in experiments. This technique makes it possible, for example, to optimize molding processes based on viscoelasticity for the types, amounts, and conditions of waste materials, thus enhancing yield rates.

Toray will integrate this technique with its strengths in quantum chemical calculations (see glossary note 5), materials informatics (see glossary note 6), and computer-aided engineering (see glossary note 7), deploying it with stock polymers. It will establish an all-in-one digital product design framework linking all data, from raw materials to products and product waste to raw materials. The company thereby seeks to respond swiftly to fast-changing market and customer needs.

Toray will deepen its computational elemental technology capabilities and pursue a digital transformation in R&D to materialize its corporate philosophy of contributing to social progress by delivering new value. 
Overview of polymer viscoelasticity prediction technique developed with the University of Chicago
Toray’s all-in-one digital product design framework for polymer recycling

1.  A multiscale simulation technique links approaches for different spatio-temporal scales through computational parameters.
2.  A viscoelastic material exhibits the viscosity of a liquid and the elasticity of a solid.
3.  Computational molecular design technology numerically predicts molecular motions and structure based on physical laws.
4.  Coarse-graining methodology streamlines computations by grouping atoms constituting molecules.
5.  Quantum chemical calculations analyze the structures and properties of atoms and molecules based on their electronic states.
6.  Materials informatics is a highly efficient materials development approach that uses information science techniques leveraging statistical analysis and artificial intelligence.
7.  Computer-aided engineering is a set of tools that help design and develop industrial products.