Modeling of Colloidal Crystallization of Cadmium Selenide

This article is devoted to the Monte Carlo simulation of the colloidal crystallization kinetics of cadmium selenide (CdSe) nanoparticles (NPs), i.e., the growth of nanoparticles from individual CdSe molecules. The model of CdSe NP crystallization is modified taking into account available experimenta...

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Bibliographic Details
Published in:Colloid journal of the Russian Academy of Sciences 2022-02, Vol.84 (1), p.1-12
Main Authors: Asadov, S. M., Anisimov, M. A., Kel’baliev, K. I., Lukichev, V. F.
Format: Article
Language:English
Subjects:
Approximation
Cadmium selenide
Cadmium selenides
Chemistry
Chemistry and Materials Science
Colloiding
Crystallization
Diffusion rate
Monomers
Monte Carlo simulation
Nanoparticles
Nucleation
Polymer Sciences
Process parameters
Rate constants
Surfaces and Interfaces
Thin Films
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Summary:This article is devoted to the Monte Carlo simulation of the colloidal crystallization kinetics of cadmium selenide (CdSe) nanoparticles (NPs), i.e., the growth of nanoparticles from individual CdSe molecules. The model of CdSe NP crystallization is modified taking into account available experimental data. This model comprises the rate constants of crystallization in a colloidal solution. It is assumed that the control over the sizes, size distribution, and yield of NPs plays the key role in improving the properties of NPs. The model constants of particle nucleation, growth, and subsequent crystallization are determined under the dynamic equilibrium approximation. The frequencies of attachment and detachment transitions of monomer–NP complexes as depending on the sizes and concentration of NPs are the key parameters of NP formation process. The processes of predecessor particle transformation into a monomer, the formation of an effective monomer, and the nucleation pass to the stage of CdSe NP growth. The Monte Carlo method is used to approximate the kinetic model of the nucleation and growth of CdSe NPs with allowance for individual contributions (concentrations of formed monomers and their diffusion coefficients) to the rate constants of NP formation. The kinetic dependences of the average radius and concentration of CdSe NPs, as well as the NP size distributions, are simulated at different kinetic constants of the colloidal crystallization process.
ISSN:1061-933X
1608-3067
DOI:10.1134/S1061933X22010021