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JOURNALS // Journal of Siberian Federal University. Mathematics & Physics // Archive

J. Sib. Fed. Univ. Math. Phys., 2025 Volume 18, Issue 2, Pages 199–208 (Mi jsfu1235)

Computer simulation of self-assembly of structure from an ensemble of nanoparticles

Viktoriya S. Petrakovaa, Alexey S. Tsipotanb

a Institute of Computational Modeling, Siberian Branch of Russian Academy of Sciences, Krasnoyarsk, Russian Federation
b Siberian Federal University, Krasnoyarsk, Russian Federation

Abstract: Self-assembly is one of the methods utilized to create intricate geometry-based structures at the nanoscale. Earlier research in this field has shown that the formation of multiparticle structures using this technique is primarily achievable through gradual assembly, where a new particle is connected with a previously formed cluster. But step-by-step construction requires additional expenses and may result in defects within the already formed structures. If step-by-step assembly is not appropriate, a structure can be formed from a ensemble of particles without additional influence, but it is uncertain whether the probability of structure formation and the process selectivity are high. The paper presents a mathematical model that demonstrates how to derive a structure from an ensemble of particles, describes its implementation through software, and proposes the result of computational experiments.

Keywords: mathematical model, nanostructure self-assembly, computational experiment, Langevin dynamics.

UDC: 51-73

Received: 25.09.2024
Received in revised form: 09.11.2024
Accepted: 08.01.2025

Language: English



© Steklov Math. Inst. of RAS, 2026