Translation. Region: Russian Federal
Source: Novosibirsk State University – Novosibirsk State University –
A group of scientists from the Volgograd State Technical University (VolGTU) headed by Doctor of Engineering Sciences, Professor Viktor Kablov, as part of the implementation of the program of the Competence Center “Technologies for Modeling and Development of New Functional Materials with Specified Properties” (CNFM) based at the Novosibirsk State University, carried out with the financial support of the NTI Foundation, created a database with artificial intelligence modules, which presents more than 5,000 elastomer formulations. At the moment, this is the largest materials science database of elastomeric materials in Russia. A program has also been developed for calculating the thermophysical properties of polymer composite materials and simulating the behavior of fire- and heat-protective materials. All three tools will become a digital assistant for the developer of elastomers, and will significantly speed up the process of creating new materials for many industries. The work is part of the project “Computer materials science of multicomponent nanostructured elastomeric materials with specified properties for extreme operating conditions” and is included in the above-mentioned NSU Center for Scientific and Materials Science Development Program.
Digital (computer) materials science is a modern field of science and technology that deals with the development and optimization of new materials from the atomic level to the level of the finished product, using digital technologies, modeling methods and virtual testing throughout the entire life cycle. Computer materials science methods allow accelerating the process of creating materials with specified properties several times, while it is possible to predict the structure of materials, regulate their properties, optimize technological processes, design new, unique, not yet existing materials and composites.
The project “Computer Materials Science of Multicomponent Nanostructured Elastomeric Materials with Specified Properties for Extreme Operating Conditions” includes two stages: development of new-generation software and information support using AI methods to solve problems of computer materials science of elastomeric materials; and development of new elastomeric materials using the created software, manufacturing technology, creation of technical documentation and release of pilot batches of materials. Work on the first stage, which began in 2024, has now been completed – a software and hardware complex has been created, consisting of three tools – a database, a program for calculating the thermophysical properties of polymeric materials and a module for simulating the behavior of materials under extreme loads.
The work on the project is being carried out by a large group of specialists – specialists from other universities and industrial enterprises are also involved in the work. The work is being coordinated by the NTI Center for New Functional Materials, headed by the Director of the Center, Alexander Kvashnin.
Elastomers (rubber) are polymeric materials with high elasticity. Currently, they are used in almost any technology – aviation, automobile, shipbuilding, oil and other industries. At the same time, the range of use is constantly expanding, as evidenced by an example from the automobile industry: if in the 50s there were 28 rubber parts in a car, now there are more than 500. Along with the expansion of the range of application of elastomers, the requirements for them are constantly increasing and the conditions of their operation are becoming more stringent, when the materials work near the limits of performance or in the mode of thermal and chemical destruction, severe mechanical, frictional loads, under dynamic loading, etc.
— Elastomers are complex multicomponent materials in structure, each of them includes up to 20 components that are in a complex physical and chemical interaction. It takes at least 6 months and about 1 million rubles to develop one recipe for a new material. There are about 10,000 different recipes in the field of rubber products alone, and hundreds of new materials are constantly being developed, new ingredients appear. At the same time, the efficiency of many materials is often far from the necessary requirements due to low elaboration. Currently, materials are created mainly by empirical methods, the number of experiments conducted during the development of some materials can exceed 10 thousand. In the context of the rapid development of many industries, this approach is ineffective — conducting experiments has become tens of times more expensive, and the development time with an empirical approach is unacceptably long. Thus, we are faced with two problems that need to be solved. The first is informational, when we need to quickly find the right material. The second is technological, when we need to speed up the process of creating new materials, predict their properties with greater accuracy and model their behavior under the influence of various external factors. Our project is aimed at solving these two problems, – comments Viktor Kablov, Doctor of Technical Sciences, Professor of the Volgograd State Technical University.
The creation of a data bank is the core of the development of Volgograd State Technical University and NSU. At the moment, it already contains more than 5,000 elastomer recipes, and the database continues to expand. When including a recipe in the database, specialists carry out verification – check, clarify the recipes and evaluate their quality. The database reflects both the ingredients (composition) and the properties of elastomers, technological modes. Based on this data, a reference book is formed in which materials are grouped and classified, which facilitates searching and working with the database.
The data bank is equipped with machine learning and fuzzy search modules (based on artificial intelligence technologies), which allow finding patterns in compositions, provide the dependence “composition-property” and support the automated design block of the material. Such intelligent data analysis makes it possible to predict the properties of a new material with high accuracy (more than 90%) based on information about its composition.
— Our task is to ensure that the bank answers not only the question of what material, but also the question of how to make it. As a result, such banks become digital machines in the hands of technologists. In my practice, there were cases when consortiums of experienced technologists could not solve the problem of developing a new material. We “pulled” existing solutions from the data bank and found a way out of the situation. Thus, the data bank becomes one of the important elements of computer materials science, — says Viktor Kablov.
In the absence of a recipe with specified properties, the process of creating (“designing”) a new recipe is supposed to be carried out using an interactive program for creating recipes for elastomer materials, which uses a database of the properties of the components included in the composition. Since a large number of components are used in the formulation of elastomer materials, the program must select the best combination of components in the composition (search through a large number of options (more than one hundred thousand) and select the optimal one, which significantly simplifies and speeds up the process of creating a new composition.
The next important component of computer materials science is a program for calculating the thermophysical properties of polymer composite materials by chemical formula (up to 16 properties are calculated). It is used to evaluate the properties of the components used. The program contains a fairly large database of thermophysical characteristics of the components included in the material. In the absence of reference data, these characteristics can be calculated using a program for predicting characteristics by chemical formula.
— Such properties as heat capacity, thermal conductivity, temperature, density can be calculated experimentally. That is, take a certain material and conduct tests, but this requires expensive equipment and significant time resources. In modern conditions, it would be more effective if, knowing the composition, we could automate the process of calculating thermal physical properties. In my opinion, we have solved this problem quite successfully: we enter the composition into the program, and within a few seconds it calculates four main parameters — heat capacity, thermal conductivity, temperature and density, — explains Viktor Koblov.
Another tool that scientists are currently working on is a multifactor simulation modeling based on mathematical models that describe the heating of a material with physical and chemical transformations throughout the entire volume of the material. This program uses complex multifactor models that allow for a fairly reliable calculation of the required thickness of the heat-protective coating without resorting to very expensive experiments using installations with full-scale jet engines.
— Studying the behavior of a material, for example, fire- or heat-protective, which operates in very difficult, extreme conditions, is an extremely expensive undertaking, and the equipment — stands for conducting such tests — are not always available. We have developed a program that allows us to calculate and predict the behavior of a material in certain conditions. By entering 18 parameters that reflect the properties of the material and various factors of influence (temperature, time), we calculate the required thickness of the heat-protective coating. Moreover, it should be taken into account that this is a polymer material that swells, decomposes and absorbs heat during heating. These are the so-called “smart” materials that adapt to external influences and, as a result of a chain of chemical transformations under conditions of, for example, high temperatures, these influences are leveled. Thus, heat is spent on chemical reactions that absorb heat, and as a result, the temperature on the unheated side does not increase. This mechanism is similar to how living organisms work, — says Viktor Kablov.
NSU plans to commercialize this development, offering partners two options for cooperation: either purchase a license for access to the database and software product, or use the service as part of a subscription service – technical support for the partner’s developments. The technology for designing new elastomers has already attracted interest from companies representing the oil refining, tire manufacturing and rubber industries.
VolGTU and NSU are also working in parallel on the second stage, that is, the creation of elastomers, polymeric materials that work in extreme operating conditions – at high temperatures, pressure, in complex environments. Such materials are used in various fields, including oil production, petrochemistry, engine building, space technology, etc.
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