Application of information technologies in modeling multi-component systems with particles of various geometry

Abstract

The research presented in this scientific paper focuses on modeling the dynamics of multicomponent systems with particles of different geometries using the GROMACS software package. Three main types of particles were analyzed in the study: spheres, ellipsoids, and plates, each of which has its own unique geometric characteristics that affect their behavior in the environment. The modeling allowed us to investigate the influence of particle shape on their diffusion, self-organization, and interaction between particles of different shapes. In particular, spherical particles, having an isotropic geometry, show the highest diffusion coefficient, since their symmetrical structure minimizes the resistance of the environment. This, in turn, makes them ideal for modeling simple interactions in liquids or colloids. Ellipsoidal particles, due to their anisotropy, have a slightly reduced diffusion coefficient, since their orientation in space affects the motion. Plates, which have a significant surface area relative to the volume, demonstrate the lowest diffusion rate, which is associated with a large interaction with the environment and the resistance created by their geometry. The results of the study also showed that the diffusion coefficient decreases with increasing particle size for all types. At the same time, spheres demonstrated the highest diffusion coefficient at the same size compared to other geometries, while plates have the lowest values ​​of this indicator. Analysis of the trajectories of particle motion in space using the GROMACS software allowed us to assess the influence of geometry on particle mobility. It was found that spheres exhibit the largest displacement amplitude, which indicates their high mobility and chaotic nature of the motion. Ellipsoids have a more stable motion with smaller displacements, which is associated with their geometric anisotropy. Plates, due to the large resistance of the environment, have the smallest displacements, which indicates limited mobility. It should be noted that the obtained research results open up opportunities for a deeper understanding of interactions in complex multicomponent systems and can be useful for further research in various fields. It is also worth noting that the comparison of different types of particles with different geometries and their influence on diffusion processes allowed us to obtain valuable information for improving models and practical applications in relevant fields of science and technology.