A Digital Toolkit for Designing New Polymers
Researchers in Russia’s South Urals have developed a tool that makes it possible to design polymers with tailored properties in a matter of weeks.
Researchers at South Ural State University (SUSU) have developed a computer system that selects the components of plastic formulations to meet the requirements of specific industries and operating conditions, including extreme environments. The system calculates the optimal combination of components based on such properties as strength, elasticity, environmental performance, and temperature resistance. This approach replaces lengthy trial-and-error formulation work with targeted design, cutting development times from months or years to weeks.
The new system relies on computer simulations of how polyvinyl chloride (PVC) molecules and plasticizers behave. Its digital model reproduces material formation, from individual molecular fragments to the finished polymer structure. The system evaluates how each component affects the properties of the resulting material and predicts its glass transition temperature – the point at which a plastic changes from a rigid state to a flexible, rubbery one. This makes it possible to assess a material’s strength and flexibility before laboratory experiments begin.
A Cold-Resistant Polymer for the Arctic
One of the first confirmed results of the system’s successful application is a formulation for cold-resistant plastic designed for Russia’s Far North. At low temperatures, plastic components, including pipeline seals, can become brittle. Meanwhile, membranes, windows, utility systems, and electrical insulation must remain functional outdoors for extended periods. When plastic cracks and crumbles, it compromises the reliability of the entire structure.
Using the model’s calculations, SUSU specialists selected a combination of molecular segments with different chemical properties. Polar groups promote interaction between the additive and the polymer while preserving strength. Nonpolar segments increase chain mobility, allowing the plastic to remain flexible as temperatures fall. The resulting formulation retains its properties at temperatures as low as −60°C (−76°F). According to the developers, its frost resistance is approximately 20% higher than that of most comparable materials.
From Oil and Gas to Medicine
The system can accelerate the development of plastics for the oil and gas industry, construction, medicine, consumer goods manufacturing, transportation infrastructure, and other fields that require materials with precisely specified properties.
SUSU researchers previously reported developing a heat-resistant PVC formulation that can withstand temperatures up to 173°C (343°F), 16% higher than the standard value. The work was based on a thermodynamic profile of plasticizer migration obtained through differential scanning calorimetry. The resulting data were used to build a model that predicts how a plastic’s properties change depending on its formulation. The material is intended for medical devices, packaging, and products that require long service life and heat resistance.
The Race to Design Polymers Digitally
Computer-aided polymer design is advancing in Russia and internationally. In spring 2024, the Digital Materials Science NTI Center at Bauman Moscow State Technical University introduced PolymerAI, a web-based service that uses artificial intelligence to predict the mechanical properties of polymers. Innopolis University announced a service trained on 12,000 formulations of polymer films supplied by Danaflex Group. In August 2025, researchers at the Massachusetts Institute of Technology and Duke University used machine learning to identify mechanophores – molecular compounds that increase a material’s resistance to tearing by approximately a factor of four.
SUSU’s approach, by contrast, relies on mathematical modeling of physicochemical processes rather than analyzing existing databases. This makes it possible to design entirely new formulations from scratch to meet specified operating requirements.
Over the next few years, Russia plans to increase polymer production by bringing several major facilities online. In particular, SIBUR opened a Technology Piloting Center in Tobolsk. Sayanskkhimplast is expanding its PVC production capacity. The Amur Gas Chemical Complex is scheduled to start up its first production lines in 2026, with an annual capacity of 2.7 million metric tons of finished products. The Baltic Chemical Complex is under construction in Ust-Luga, with planned polyethylene capacity of up to 2.8 million metric tons and a scheduled launch in 2027. Irkutsk Polymer Plant, with a capacity of 650,000 metric tons, is completing commissioning work and gradually ramping up production toward its design capacity.
As physical production capacity expands, the SUSU researchers’ development is likely to become increasingly valuable. It reduces the need for costly physical experiments and automates part of the research process. In the longer term, systems like this could become part of integrated industrial design platforms that combine computational models with plant operating data.
