Researchers from the Research Laboratory for Multiscale Modelling of Multicomponent Functional Materials at South Ural State University have developed and patented a specialized database entitled MDC-C (“Mechanical Deformations of Crystals for Chemistry”).
The uniqueness of the database lies in its ability to store predicted results not only for structural but also for electronic properties of organic and metal–organic crystals, opening new opportunities for materials science. This database is designed to solve an important practical task: conducting resource-intensive tests of physicochemical properties of materials in a virtual environment.
Using quantum-chemical calculations, the system models mechanical deformations of crystals (hydrostatic compression, tension, and others) and predicts how their elasticity changes, how these changes are related to the electronic characteristics of chemical bonds, and more. This approach is especially valuable for forecasting the outcomes of complex and costly experiments, such as those involving diamond anvil cells, or experiments related to deep-sea immersion, where material resistance to various environments must be assessed.
“MDC-C is a system of virtual computer experiments. It saves time and resources by allowing researchers to test hypotheses using software first, and then conduct targeted laboratory experiments,” explains Irina Iushina, Candidate of Sciences (Chemistry), researcher at the Multiscale Modelling of Multicomponent Functional Materials Laboratory. “The key goal of the project is not only to predict the properties of new materials, but also to reveal new, unexpected properties of the already known compounds. For example, it is possible to assess the potential of a well-studied crystal as a nonlinear optical material or a sensor.”
Some materials are brittle, others are elastic; some exhibit high resistance to mechanical loads, while others may demonstrate changes in mechanical properties depending on applied conditions. Such conditions may include pressure, temperature, or laser irradiation. These changes in mechanical behaviour can lead to the emergence of new properties in organic crystals. For instance, a crystal may begin to exhibit sensor characteristics in response to external stimuli. In the future, all such effects can be studied using MDC-C data.
“The uniqueness of our MDC-C database at this stage lies in the fact that it stores detailed data on crystal structures. In the future, it will also include polymers, for which not only model-based calculated properties will be preserved, but also electronic characteristics of chemical bonds,” says project leader Ekaterina Bartashevich, Professor, Doctor of Sciences (Chemistry), and Leading Researcher at the Laboratory. “The effectiveness of predictions related to the electrical strength of materials, which we initially test on crystalline structures, can later be transferred to amorphous, that is, polymer systems. That is why electronic property data on crystals are critically important to us. These are quantum-chemical calculations directly linked to the structural characteristics of the systems. Crystals are only the first step in our research. Our ultimate goal is to describe and understand, from a fundamental perspective, the nature of material self-healing after various types of deformation.”
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Electron density contour modelling small voids in a polyiodide crystal, and the predicted directions of minimum (blue arrow) and maximum (red arrow) linear compressibility of the DBTQ-I3 crystal at 0 GPa. |
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Calculated sculpted surfaces of Young’s modulus for the DBTQ-I3 crystal at 0 GPa (left) and 2 GPa (right), overlaid on fragments of the crystal structure. |
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Spatial dependence of Young's modulus of the DUT-8 metal-organic framework crystal and a fragment of its crystal structure |
Each member of the project team plays a very specific important role. The main conceptual initiator of the MDC-C database project at the Laboratory is Irina Iushina. The implementation of scientific ideas into IT solutions is carried out by Zilia Khusnutdinova and Aleksandr Beliakov (School of Electronic Engineering and Computer Science). The user interface is being developed in parallel with the expansion of the database. Notably, the MDС-С interface is specifically designed for chemists and materials scientists.
The conceptual foundations of algorithmizing crystal mechanical properties and decision-making based on these properties were developed by the Candidate of Sciences (Chemistry) Iurii Matveichuk. His approach involves the competent combination of calculated static and dynamic characteristics to evaluate how the properties of materials change under deformation. At present, the database contains up-to-date calculated data and serves as a component of a developing multifunctional platform. In the future, the Laboratory’s team plan to integrate artificial intelligence tools and rigid algorithmization methods for analysis, as well as to expand the range of studied materials, including polymers.