What is it about?
Goal: The objective of this work is to propose a model that allows one to obtain velocity and direction of spherical hard bodies after a collision, using Molecular Dynamics (MD) methods. Molecular simulations are employed to compute the properties and predict behaviors of solids, liquids and gases; the consideration of collisions between particles is fundamental, since they represent a change of energy in the system. Collisions are also associated with a wide range of appl ications such as robotics, car traffic safety, videogames, materials science, colloids, among others; some of them can be interpreted as elastic collisions between hard spheres. Problem: Some algorithms of MD use periodic boundaries, in which the particles can move, instead of a restricted space. However, more realistic applications require algorithms to model collisions in closed spaces.
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Why is it important?
A simulation of a hard sphere system in a cylinder was developed using the fundamentals of MD and the p roposed equations to model collisions, in MATLAB. Properties of the system were computed: the atomic packing fraction (APF), which represents the space occupied by atoms in the container; and the equilibrium structure was characterized by the radial distribution function g(r) (RDF).
Perspectives
This model can be used not only for atoms/molecules that collide, but also for some rigid bodies. In a future work, particle collisions in irregular shape containers will be modeled since in real systems, the channels are constricted spaces.
Prof. Dr. Frank Werner
Otto von Guericke Universitat Magdeburg
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This page is a summary of: COLLISIONS OF PARTICLES IN LIMITED SPACE ANALYZED BY MOLECULAR DYNAMICS METHODS, December 2018, Kharkiv National Automobile and Highway University,
DOI: 10.30977/bul.2219-5548.2018.83.0.117.
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