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This chapter presents a detailed exploration of a Python code generated by ChatGPT-4 for the 2D Molecular Dynamics simulation of noble gases, with a specific focus on Argon. The chapter discusses the implementation of the velocity Verlet algorithm for integrating Newton’s second law and the application of the Lennard-Jones (12–6) pair potential to model the interactions between Argon atoms. The code is rigorously verified through a series of tests, emphasizing energy conservation within an NVE ensemble. Both simple two-atom systems and more complex multi-atom simulations within a periodic boundary condition framework are analyzed, demonstrating the code’s accuracy and reliability in simulating molecular dynamics in noble gases.

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Molecular Dynamics Simulation of Noble Gases

  • 章节

  • 发表日期：

    2025年

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  • Aagashram Neelakandan,
  • Vishal Vijendra Badami,
  • Bernhard Eidel

摘要

This chapter presents a detailed exploration of a Python code generated by ChatGPT-4 for the 2D Molecular Dynamics simulation of noble gases, with a specific focus on Argon. The chapter discusses the implementation of the velocity Verlet algorithm for integrating Newton’s second law and the application of the Lennard-Jones (12–6) pair potential to model the interactions between Argon atoms. The code is rigorously verified through a series of tests, emphasizing energy conservation within an NVE ensemble. Both simple two-atom systems and more complex multi-atom simulations within a periodic boundary condition framework are analyzed, demonstrating the code’s accuracy and reliability in simulating molecular dynamics in noble gases.