Development of a Computer-Simulation Model for Particle Filling Based on Molecular Dynamics

Abstract:

This scientific work presents the development of a computer-simulation model for particle filling in three-dimensional space based on molecular dynamics methods. The Lennard-Jones potential was used to simulate interactions between particles, and the equations of motion were integrated using the Velocity Verlet algorithm. The model incorporates periodic boundary conditions (PBC), ensuring accurate representation of an infinite system without boundary effects. The simulation results confirm the system's energy stability: the total energy remains virtually unchanged throughout the simulation, indicating the correctness of numerical integration. Fluctuations in kinetic and potential energies demonstrate normal system dynamics, where energy is redistributed among particles through interactions. An analysis of the spatial distribution of particles revealed that the system remains in a liquid state, with no signs of solid structure formation or particle aggregation. Notably, the developed model enables the simulation of complex physical processes such as dense structure formation, particle transport, and self-packing. The obtained results highlight the efficiency of the molecular dynamics method for analyzing granular and particulate media, as well as for studying the physical properties of multi-particle systems. The model can be utilized to optimize technological processes related to material transportation, packaging, and storage, as well as for research into nanomaterials and composites.

• Periodical: Key Engineering Materials (Volume 1029)
• Pages: 93-103
• DOI: https://doi.org/10.4028/p-V3uwiU
• Online since: November 2025
• Authors: Viktoriya Pasternak*, Artem Ruban, Viktor Kovalchuk, Oleksandr Zemlianskyiy, Oksana Telak
• Keywords: Boundary Conditions, Computer Simulation, Lennard-Jones Potential, Model, Molecular Dynamics Methods, Programming, Simulation Environment, Velocity Verlet Algorithm

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