A Cellular Automata Approach for the Modeling of a Polyamide and Carbon Aerogel Structure and Its Properties

Menshutina, Natalia; Lebedev, Igor; Lebedev, Evgeniy; Paraskevopoulou, Patrina; Chriti, Despoina; Mitrofanov, Igor

doi:10.3390/gels6040035

Cited by 5 publications

(6 citation statements)

References 22 publications

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“…It should be noted that the pore volume of the area considered in this work is less than the total pore volume of the sample because of the pores’ presence that are not measured correctly using nitrogen porosimetry. Therefore, the porosity used as an input parameter during generation was calculated as follows [ 31 ]:

where

—solid part sample volume, cm 3 , П—sample porosity,

—sample volume, cm 3 ,

—sample mass, g,

—sample bulk density, g/cm 3 . Pore volume is calculated as the follows:

where

—pore volume per mass, obtained with BJH from desorption curve, cm 3 /g.…”

Section: Resultsmentioning

confidence: 99%

“…Pore size distribution calculation algorithm of the digital structure was previously described in [ 31 ]. Its main idea is to fill each cell of the digital structure with balls of certain diameters.…”

Section: Theorymentioning

confidence: 99%

“…Therefore, for a correct comparison, the experimental curves are interpolated to obtain the values of pore volumes for integer values of diameters that correspond to the diameters of the calculated curves. A detailed recalculation explanation is given in [ 31 ].…”

Section: Theorymentioning

confidence: 99%

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Cellular Automata Modeling of Three-Dimensional Chitosan-Based Aerogels Fiberous Structures with Bezier Curves

et al. 2021

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In this work, a cellular automata approach was investigated for modeling three-dimensional fibrous nanoporous aerogel structures. A model for the generation of fibrous structures using the Bezier curves is proposed. Experimental chitosan-based aerogel particles were obtained for which analytical studies of the structural characteristics were carried out. The data obtained were used to generate digital copies of chitosan-based aerogel structures and to assess the accuracy of the developed model. The obtained digital copies of chitosan-based aerogel structures will be used to create digital copies of aerogel structures with embedded active pharmaceutical ingredients (APIs) and further predict the release of APIs from these structures.

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where

—solid part sample volume, cm 3 , П—sample porosity,

—sample volume, cm 3 ,

—sample mass, g,

—sample bulk density, g/cm 3 . Pore volume is calculated as the follows:

where

—pore volume per mass, obtained with BJH from desorption curve, cm 3 /g.…”

Section: Resultsmentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

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Cellular Automata Modeling of Three-Dimensional Chitosan-Based Aerogels Fiberous Structures with Bezier Curves

et al. 2021

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“…This digital structure can be further used to calculate sample properties such as thermal conductivity, mechanical and sorption properties [36]. With models based on presented aggregation models and the Bezier curve model, digital porous aerogel structures were generated for silicon dioxide aerogels [35] and organic aerogels with structures formed with spherical globules [36] and organic aerogels formed with nanofibers [33]. Deviation on the calculated and experimental pore size distribution curves did not exceed 15%, which indicates that the digital structures correspond with the experimental ones and can be used further for properties calculations.…”

Section: Aerogel Properties Calculationmentioning

confidence: 99%

Information-Analytical Software for Developing Digital Models of Porous Structures’ Materials Using a Cellular Automata Approach

Lebedev,

Uvarova,

Menshutina

2023

Technologies

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An information-analytical software has been developed for creating digital models of structures of porous materials. The information-analytical software allows you to select a model that accurately reproduces structures of porous materials—aerogels—creating a digital model by which you can predict their properties. In addition, the software contains models for calculating various properties of aerogels based on their structure, such as pore size distribution and mechanical properties. Models have been implemented that allow the description of various processes in porous structures—hydrodynamics of multicomponent systems, heat and mass transfer processes, dissolution, sorption and desorption. With the models implemented in this software, various digital models for different types of aerogels can be developed. As a comparison parameter, pore size distribution is chosen. Deviation of the calculated pore size distribution curves from the experimental ones does not exceed 15%, which indicates that the obtained digital model corresponds to the experimental sample. The software contains both the existing models that are used for porous structures modeling and the original models that were developed for different studied aerogels and processes, such as the dissolution of active pharmaceutical ingredients and mass transportation in porous media.

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“…The silica aerogels are mainly obtained by the sol–gel process that assembles small and nearly uniform particles into clusters or networks. This mechanism caused cellular automata (CA) [ 17 ] or other particle-based algorithms to model aerogel structure and properties. The latter includes, e.g., diffusion-limited aggregation (DLA), reaction-limited aggregation (RLA), diffusion-limited cluster–cluster aggregation (DLCA), reaction-limited cluster–cluster aggregation (RLCA) and a combination of the above.…”

Section: Introductionmentioning

confidence: 99%

Cellular Automata Modeling of Silica Aerogel Condensation Kinetics

Borzęcka¹,

Nowak²,

Pakuła³

et al. 2021

Gels

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The formation of silica aerogels and the kinetics of condensation were investigated numerically. The influence of the reaction-limited to the diffusion-limited aggregation (RLA to DLA) transition on the reaction kinetics curves and the evolution of the aggregate size distribution during condensation were examined. The 2D cellular automaton was developed and applied to reflect the process of secondary particle aggregation. Several tendencies were observed due to the adjustment of the model parameters: the probability of condensation reaction and the particles’ concentration. The final wet-gel structures’ visualizations proves that the structure becomes more dense and compact due to entering the RLA regime. The simulation time (associated with the gelation time) decreased along with the increase in both model parameters. The lower the collision probability, the slower reaction becomes, and particles are more likely to penetrate the structure deeper until they finally join the aggregate. The developed model reflects the condensation process’s nature and its mechanisms properly and indicates a significant potential for further aerogel synthesis investigations and for the prediction of wet-gel properties according to condensation parameters.

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A Cellular Automata Approach for the Modeling of a Polyamide and Carbon Aerogel Structure and Its Properties

Cited by 5 publications

References 22 publications

Cellular Automata Modeling of Three-Dimensional Chitosan-Based Aerogels Fiberous Structures with Bezier Curves

Cellular Automata Modeling of Three-Dimensional Chitosan-Based Aerogels Fiberous Structures with Bezier Curves

Information-Analytical Software for Developing Digital Models of Porous Structures’ Materials Using a Cellular Automata Approach

Cellular Automata Modeling of Silica Aerogel Condensation Kinetics

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