tristanlorriaux/computational_physics

Computational physics project (M1): Lennard-Jones gas/liquid modeling

Computational physics project : Lennard-Jones gas/liquid transition modeling

Summary of the project

Exploring the behavior of 2d Lennard-Jones systems under different conditions with the final objective to observe the phase transition via :

• the implementation of the routines for calculating LJ energies and forces
• the calculation of the Virial pressure and compressibility
• the calculation of the particle mean-square displacements and diffusion constants
• the calculation of the local density
• routines for running individual and ensembles of MD simulations, sweeping parameter space and automatically including all available data sets into plots

How to run our codes :

ALL OF THE USEFUL FUNCTIONS ARE IN library1.py or library2.py , IMPORT WITH :

from library1.py import * or from library2.py import *

• library1.py is useful for main_compressibility.py and main_density.py
• library2.py is useful for main_diffusion.py and main_istoherms.py

Download all of the repository, execute one of the Jupyter main_{}.py of your choice. (Warning : you need MPCMolecularDynamics.py in the same repository as your Jupyter to correctly run the code !)

How the project is constructed :

Each part explore one of the aspect of the phase transition with more or less success :

• Compressibility
• Diffusion and Mean Square Dispaclements
• Isotherms
• Local density

How we worked on it :

Two students have worked on it : Loïc Malgrey and Tristan Lorriaux; Loïc focused on MSD/Diffusion and Isotherms, while Tristan focused on Compressibility and Local Density. Both also worked on the other side of their tasks, to complete Jupyters with observations.