Improving PUR material developments through digital simulation

With their flexible processing and material properties, polyurethanes provide the ideal solution for a wide range of diverse applications. As chemically-structurally mixed polymers, the composition of a polyurethane end product is as individual as the material itself - requiring a lot of research and tests in the lab. Added to this is the effort involved in the REACH regulation, which requires a registration of chemical substances with the European Union (EU) chemicals agency ECHA including the obligation to provide information on the material properties, such as the distribution of molecular weight (or molar mass distribution).

While increasing digitalization has long since shaped all areas of the chemical industry, it now also offers new opportunities for PUR material development: Covestro's inhouse Kinetic Monte Carlo Software provides information on material composition. The software simulates the molecular weight distribution of PUR materials during the reaction process and provides access to additional information on the macromolecular scale. The results of this polymer product characterization method are obtained within a few hours and without waste or the involvement of chemicals. Additionally, the reduced exposure to chemicals during the process increases safety.

How it works: Digital molecular characterization

The molecular weight distribution depends strongly on the type of polymerization and the polymerization conditions. Experimental methods used for the analysis of product compositions are often applicable only with restrictions. Our inhouse Monte Carlo Software circumvents these restrictions. With this digital analysis, conclusions can be drawn about the molecular weight distribution as well as the structure of the molecular network and the position of the gel point depending on boundary conditions such as temperature and dosing strategy.

Reducing costs while obtaining more product information

At Covestro, we support internal PUR material developments through Kinetic Monte Carlo simulations, which enables us to determine the molecular weight of PUR materials and fully describe their network structures by calculating descriptors. In addition, the usage of this software for the analysis of macromolecules is officially recognized for the REACH Registration. Moreover, we also have allowances for the U.S. Environmental Protection Agency (EPA). The digital simulation of molecular weight distributions significantly facilitates the development of new PUR systems. It helps to use laboratory resources more efficiently, save materials, and shorten development times – thereby reducing costs across the board.

Molecular weight characterization for your products

Our Kinetic Monte Carlo Software is part of a comprehensive program in which we intend to apply digital technologies and processes from research in our operative business. This also includes the provision of our modeling expertise to our partners. Visit us at the K Fair, check out our booth, and learn more about the digital characterization of molecules!






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