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CELLULAR AUTOMATA APPROACH FOR AEROGELS STRUCTURE MODELING AND PROPERTIES PREDICTION AS A BASE FOR MULTISCALE NUMERICAL SIMULATION
Abstract
In this paper, a pipeline implementing a multi-scale approach that can be used for modelling different steps of aerogel production is presented. Closely integrated modulesfor aerogel structures generation, properties prediction and adsorption, diffusion and chromatography processes modelling provide various options for systematic and comprehensive study of aerogels by performing computational experiments, which allows to reduce number of laboratory experiments. The results of pipeline validation are presented for different types of aerogels and future work on improving the developed pipeline is discussed. Design of new functional and composite materials for different purposes and industries is one of the priority directions of science. Therefore, such materials as aerogels are attracting more attention every year. Aerogels are solids that characterized by high porosity (90% and higher), low density (0.003-0.5 g/cm3), high specific surface area (200-1500 m2/g) and low conductivity (?10 mW/mK) giving a lot of potential to aerogels for use in wide range of industries and applications (insulation materials, drug delivery, electronic components, etc.). As a result of such growing interest, a number of methods, techniques and source materials (such as cellulose, chitosan, alginates, polyuria, polyamide, polyurethane, etc.) have been introduced recently to improve various functional characteristics of aerogels.
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