06:02, 19 November 2025

Russian Scientists Are Developing a System to Determine the Properties of New Materials

The development will unite disparate modeling methods to accelerate the creation of new alloys and composites for space, energy, and medicine

Scientists at Novosibirsk State University are developing a software platform that will make it possible to quickly and accurately predict the properties of new materials before they are created in the laboratory. The system will integrate diverse computational modeling methods into a single environment, significantly speeding up the development of advanced materials for key industrial sectors.

Modern research relies on numerous complex computational techniques, such as quantum dynamics and the Monte Carlo method. Until now, each of these approaches required its own dedicated software, slowing down the workflow. This new system is designed to solve that problem.

“Researchers are forced to work with a whole ‘zoo’ of programs, each with its own syntax and data format. As a result, a large portion of time is spent on routine preparation of calculations and transferring information between tools. Our goal is to unify different approaches in one system that minimizes errors and simplifies the work of a materials scientist or chemist,” explained Vladimir Andryushchenko, a research fellow at the university’s Competence Center.

Virtual design of materials with required properties

The system will not simply combine tools — it will also suggest optimal problem-solving strategies. A user specifies which material properties they want to evaluate and at what accuracy, and the program then recommends the best methods and algorithms for the task.

A prototype of the platform has already been registered and successfully tested for modeling interactions between gases and liquids with surfaces, as well as for studying carbon nanotubes and high-entropy alloys. A full release of the software suite, designed for a broad range of tasks, is expected in 2026.

This development is of strategic importance for the digital transformation of industry. The ability to virtually design materials with predetermined properties will reduce development time and cost, minimizing the risks of failed experiments. The technology will be applied in aerospace, energy, microelectronics, and medicine, supporting the creation of more heat-resistant alloys, corrosion-resistant coatings, and advanced composites.

“We are starting from practical problems that researchers face. This software suite is being created to genuinely make their work easier,” Andryushchenko emphasized. “The more types of materials and calculation scenarios the system can cover, the more valuable it will be for science and industry.”

Industry and import substitution