Translation. Region: Russian Federation –
Source: Novosibirsk State University –
An important disclaimer is at the bottom of this article.
Specialists at the National Technology Initiative (NTI) Competence Center for "Modeling and Development of New Functional Materials with Predetermined Properties" at Novosibirsk State University have received a registration certificate for a computer program—a prototype software suite capable of integrating multi-scale atomistic modeling methods into a single platform. Its use will allow scientists to more quickly and accurately predict the properties of new materials. The development was carried out as part of a project funded by the National Technology Initiative Foundation.
"Modern computing technologies are advancing rapidly, and numerical modeling methods are advancing alongside them. Atomistic modeling methods, from quantum and classical molecular dynamics to Monte Carlo simulations, occupy a special place among them," said Vladimir Andryushchenko, PhD, a research fellow at the NTI Competence Center at NSU.
The above approaches, according to the scientist, are attractive because they are based on fundamental physical laws—classical and quantum mechanics. In practice, they allow for highly accurate calculations of processes occurring in matter at the atomic level, as well as predictions of certain macroscopic properties of the material. However, to date, each of these modeling approaches is implemented in separate, specialized programs, which require highly skilled and time-consuming work.
"A researcher has to work with a whole 'zoo' of programs, each with its own syntax and data format. As a result, a significant portion of time is spent on routine calculations and transferring information between programs. We set ourselves the goal of combining various approaches in a single system that would minimize errors and facilitate the work of a materials scientist or chemist," explained Vladimir Andryushchenko.
The software package being developed should not only integrate existing methods but also include elements of intelligent support. A recommendation module is being developed to help the user select optimal algorithms and calculation parameters.
"The user specifies the material properties to be determined and the required calculation accuracy, and the program, based on the embedded algorithms, suggests which methods to use. For example, whether molecular dynamics calculations with a classical potential are sufficient or whether the potential should be generated using machine learning methods. This approach significantly simplifies the modeling process and improves the quality of the results," the scientist noted.
The NSU NTI Competence Center team is currently finalizing the technical specifications and expanding its functionality. The prototype software package already enables calculations of gas and liquid interactions with various surfaces, as well as the study of the properties of carbon nanotubes and certain high-entropy alloys.
"We expect to release a full-fledged version of the program, which will enable us to solve a wide range of problems in materials science, within the next two years. Engineers, chemists, and researchers will be able to use it as early as 2026," added Vladimir Andryushchenko.
According to the developers, the project arose from the practical needs of the researchers themselves. The NSU team initially focused on modeling the properties of alloys and carbon materials, and during the process, they realized the need to create a tool that would automate some of the computational procedures and simplify data analysis.
The new software suite has the potential to become a universal tool for a wide range of industries—from energy and microelectronics to medicine and aerospace. The ability to predict the properties of materials before they are synthesized significantly reduces development time and costs, and also mitigates the risk of experimental failure. Such approaches are already being widely used in the creation of heat-resistant and corrosion-resistant alloys and carbon composites.
"We're focusing on the practical challenges researchers face. This software suite is being developed to make their lives truly easier," Vladimir Andryushchenko emphasized. "The more types of materials and calculation scenarios it can cover, the greater its value for science and industry."
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