RAS Chemistry & Material ScienceТеоретические основы химической технологии Theoretical Foundations of Chemical Engineering

  • ISSN (Print) 0040-3571
  • ISSN (Online) 3034-6053

Digital Twins for the Porous Structures of Aerogels with the Use of the Cellular Automation Approach and Bezier Curves

PII
10.31857/S004035712304005X-1
DOI
10.31857/S004035712304005X
Publication type
Status
Published
Authors
Volume/ Edition
Volume 57 / Issue number 4
Pages
412-418
Abstract
In this paper, a cellular automation model developed on the basis of Bezier curves with the use of a cellular automation approach for the creation of digital twins for porous nanostructures of different nature is proposed. Some numerical experiments on the creation of digital twins for the synthesized experimental samples of chitosan-based aerogels are carried out. The structural characteristics of the digital copies and experimental samples are compared, allowing us to conclude that the model is correct. The resulting digital twins can be used for predicting the properties of porous fiber materials, in particular, chitosan-based aerogels, to provide the partial replacement of real experiments by computational ones and, consequently, to decrease the expenditures on the development of new materials with specified properties.
Keywords
клеточные автоматы моделирование пористые материалы кривые Безье волокнистые материалы аэрогели хитозан золь-гель процесс
Date of publication
01.07.2023
Year of publication
2023
Number of purchasers
0
Views
46

References

  1. 1. Svyetlichnyy D.S. A three-dimensional frontal cellular automaton model for simulation of microstructure evolution—initial microstructure module // Model. Simul. Mater. Sci. Eng. 2014. V. 22. № 8. P. 085001.
  2. 2. Krivovichev S.V. Algorithmic crystal chemistry: A cellular automata approach // Crystallogr. Rep. 2012. V. 57. № 1. P. 10–17.
  3. 3. Kimber J.A., Kazarian S.G., Štěpánek F. Microstructure-based mathematical modelling and spectroscopic imaging of tablet dissolution // Comput. Chem. Eng. 2011. V. 35. № 7. P. 1328–1339.
  4. 4. Pérez-Brokate C.F., di Caprio D., Féron D., De Lamare J., Chaussé A. 2014. Overview of Cellular Automaton Models for Corrosion. In Cellular Automata, ed J. Wąs, G.Ch. Sirakoulis, S. Bandini. 8751: 187–96. Cham: Springer International Publishing.
  5. 5. Gurikov P., Kolnoochenko A., Golubchikov M., Menshutina N., Smirnova I. A synchronous cellular automaton model of mass transport in porous media // Comput. Chem. Eng. 2016. V. 84. P. 446–457.
  6. 6. Brouwers H.J.H., de Korte A.C.J. Multi-cycle and multi-scale cellular automata for hydration simulation (of Portland-cement) // Comput. Mater. Sci. 2016. V. 111. P. 116–124.
  7. 7. Bullard J.W. 2008. A Determination of Hydration Mechanisms for Tricalcium Silicate Using a Kinetic Cellular Automaton Model // J. Am. Ceram. Soc. 2008. V. 91. № 7. P. 2088–2097.
  8. 8. Bonchev D., Thomas S., Apte A., Kier L.B. Cellular automata modelling of biomolecular networks dynamics // SAR QSAR Environ. Res. 2010. V. 21. № 1–2. P. 77–102.
  9. 9. Menshutina N., Kolnoochenko A., Lebedev A. Cellular Automata in Chemistry and Chemical Engineering // Annual Review of Chemical and Biomolecular Engineering. 2019. V. 10. P. 325–345.
  10. 10. Бандман О.Л. Клеточно-автоматные модели пространственной динамики // Системная информатика. 2006. Т. 10. С. 59–113.
  11. 11. Бандман О.Л. Метод построения клеточно-автоматных моделей процессов формирования устойчивых структур // Прикладная дискретная математика. 2010. № 4(10).
  12. 12. Lis M., Pintal L., Swiatek J., Cwiklik L. GPU-Based Massive Parallel Kawasaki Kinetics in the Dynamic Monte Carlo Simulations of Lipid Nanodomains // J. Chem. Theory Comput. 2012. V. 8(11). № 65. 4758 p.
  13. 13. Lee H.W., Im Y.-T. Cellular Automata Modeling of Grain Coarsening and Refinement during the Dynamic Recrystallization of Pure Copper // Mater. Trans. 2010. V. 51. № 10. P. 1614–1620.
  14. 14. Gandin Ch.-A., Rappaz M. A coupled finite element-cellular automaton model for the prediction of dendritic grain structures in solidification processes. Acta Metall. Mater. 1994. V. 42 № 7. P. 2233–2246.
  15. 15. Miller W., Succi S., Mansutti D. Lattice Boltzmann Model for Anisotropic Liquid-Solid Phase Transition // Phys. Rev. Lett. 2001. V. 86. № 16. P. 3578–3581.
QR
Translate

Индексирование

Scopus

Scopus

Scopus

Crossref

Scopus

Higher Attestation Commission

At the Ministry of Education and Science of the Russian Federation

Scopus

Scientific Electronic Library