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A SOFTWARE PIPELINE FOR AEROGELS MODELLING: STRUCTURES GENERATION, PROPERTIES PREDICTION, PROCESSES 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 modules for 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. The data obtained at the nano- and microscale levels will be used to study the heat and mass transfer phenomena occurring within these processes using mathematical models based on mechanics of continuous and heterogeneous media (macroscale) without need to perform additional experiments, which particularly important for the case of aerogels since their production requires high pressure devices to be used making experiments expensive.
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