Cellular Automata in Chemistry and Chemical Engineering

Menshutina, Natalia; Kolnoochenko, Andrey; Lebedev, Evgeniy

doi:10.1146/annurev-chembioeng-093019-075250

Cited by 15 publications

(10 citation statements)

References 127 publications

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“…2018 ; Menshutina et al. 2020 ). Schneckenreither et al classify epidemic CA as lattice gas cellular automata (LGCA) or stochastic cellular automata (SCA) (Schneckenreither et al.…”

Section: Introductionmentioning

confidence: 99%

“…Cellular automata (CA) arose to study the complex phenomena that evolve when simple rules are applied on a regular lattice (Neumann 1966;Codd 1968;Sarkar 2000;Toffoli and Margolus 1987;Wolfram 1983). CA have been applied to computational fluid dynamics (CFD), economics, biology, ecology, physics and chemistry (Li et al 2018;Menshutina et al 2020). Schneckenreither et al classify epidemic CA as lattice gas cellular automata (LGCA) or stochastic cellular automata (SCA) (Schneckenreither et al 2008).…”

Section: Introductionmentioning

confidence: 99%

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The Hybrid Incidence Susceptible-Transmissible-Removed Model for Pandemics

Benjamin

2022

Acta Biotheor

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The susceptible-transmissible-removed (STR) model is a deterministic compartment model, based on the susceptible-infected-removed (SIR) prototype. The STR replaces 2 SIR assumptions. SIR assumes that the emigration rate (due to death or recovery) is directly proportional to the infected compartment's size. The STR replaces this assumption with the biologically appropriate assumption that the emigration rate is the same as the immigration rate one infected period ago. This results in a unique delay differential equation epidemic model with the delay equal to the infected period. Hamer's mass action law for epidemiology is modified to resemble its chemistry precursor-the law of mass action. Constructing the model for an isolated population that exists on a surface bounded by the extent of the population's movements permits compartment density to replace compartment size. The STR reduces to a SIR model in a timescale that negates the delay-the transmissible timescale. This establishes that the SIR model applies to an isolated population in the disease's transmissible timescale. Cyclical social interactions will define a rhythmic timescale. It is demonstrated that the geometric mean maps transmissible timescale properties to their rhythmic timescale equivalents. This mapping defines the hybrid incidence (HI). The model validation demonstrates that the HI-STR can be constructed directly from the disease's transmission dynamics. The basic reproduction number ( R 0 ) is an epidemic impact property. The HI-STR model predicts that R 0 ∝ √ n where n is the population density, and is the ratio of time increments in the transmissible-and rhythmic timescales. The model is validated by experimentally verifying the relationship. R 0 's dependence on n is demonstrated for dropletspread SARS in Asian cities, aerosol-spread measles in Europe and non-airborne Ebola in Africa.

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“…2018 ; Menshutina et al. 2020 ). Schneckenreither et al classify epidemic CA as lattice gas cellular automata (LGCA) or stochastic cellular automata (SCA) (Schneckenreither et al.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Hybrid Incidence Susceptible-Transmissible-Removed Model for Pandemics

Benjamin

2022

Acta Biotheor

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“…Cellular automaton (CA) models are widely used to describe selforganizing, complex systems such as tumor growth [MD02], protein bioinformatics [XWC11], chemical reactions [MKL20], formation and turnover of soil microaggregates [RRP17, ZSB + 22], geospatial environmental modeling [GMC + 17], urban planning [SGMC10], crowd evacuation [YWLF11], traffic flow [TZJT21], and microstructure evolution in metal forming [YWLF11]. Within the framework of a CA, distinct states are assigned to so-called cells.…”

Section: Introductionmentioning

confidence: 99%

Parameter estimation for cellular automata

Kazarnikov¹,

Ray²,

Haario³

et al. 2023

Preprint

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Self organizing complex systems can be modeled using cellular automaton models. However, the parametrization of these models is crucial and significantly determines the resulting structural pattern. In this research, we introduce and successfully apply a sound statistical method to estimate these parameters. The method is based on constructing Gaussian likelihoods using characteristics of the structures such as the mean particle size. We show that our approach is robust with respect to the method parameters, domain size of patterns, or CA iterations.

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“…Currently, cellular automata are widely used for the modelling of different systems and processes, including porous structures formation and chemical reactions [13][14][15][16][17][18][19][20][21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

“…In addition to structure formation, cellular automata are successfully used to model chemical reactions of simple inorganic molecules and complex biomolecular systems [13,[20][21][22][23][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach

Menshutina

Lebedev

et al. 2020

Computation

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The presented work is devoted to reactions of obtaining 4,4’-Diaminodiphenylmethane (MDA) in the presence of a catalyst model. The work describes the importance of studying the MDA obtaining process and the possibility of the cellular automata (CA) approach in the modelling of chemical reactions. The work suggests a CA-model that makes it possible to predict the kinetic curves of the studied MDA-obtaining reaction. The developed model was used to carry out computational experiments under the following different conditions—aniline:formaldehyde:catalyst ratios, stirrer speed, and reaction temperature. The results of computational experiments were compared with the corresponding experimental data. The suggested model was shown to be suitable for predicting MDA-obtaining reaction kinetics. The proposed CA model can be used with the CFD model, suggested in Part 1, allowing the implementation of complex multiscale modeling of a flow catalytic reactor from the molecule level to the level of the entire apparatus.

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Cellular Automata in Chemistry and Chemical Engineering

Cited by 15 publications

References 127 publications

The Hybrid Incidence Susceptible-Transmissible-Removed Model for Pandemics

The Hybrid Incidence Susceptible-Transmissible-Removed Model for Pandemics

Parameter estimation for cellular automata

Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach

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