Numerical analysis of molecular vibration under Lennard-Jones potential

This research aims to simulate the physical system of molecular vibrations under the influence of the Lennard-Jones potential. The Lennard-Jones potential is a mathematical model that describes the interaction between two uncharged atoms or molecules. This potential considers electrostatic repulsion...

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Bibliographic Details
Published in:Journal of physics. Conference series 2024-11, Vol.2900 (1), p.012052
Main Authors: Supardi, Nugroho, K A
Format: Article
Language:English
Subjects:
Atomic properties
Dynamic characteristics
Elastic properties
Kinetic energy
Lennard-Jones potential
Numerical analysis
Numerical methods
Particle trajectories
Runge-Kutta method
Vibration analysis
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Summary:This research aims to simulate the physical system of molecular vibrations under the influence of the Lennard-Jones potential. The Lennard-Jones potential is a mathematical model that describes the interaction between two uncharged atoms or molecules. This potential considers electrostatic repulsion and Van der Waals attraction between particles. It can be applied to study the thermal, elastic, and dynamic properties of interacting particle systems. There are two numerical methods used in this study, namely the Runge-Kutta method used to determine the position and velocity of the particles and the Secant method used to determine the energy state of the system. The results show that the potential depth parameter γ determines the number of bound energy states and the particle state energy magnitude. An illustration of the particle trajectory that illustrates the conservation of the potential and kinetic energy of the particle is also obtained.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2900/1/012052