This study aims to determine the average energy at thermodynamic equilibrium of lithium hexafluorophosphate, ethylene carbonate, and vinylene carbonate using Monte Carlo (MC) simulation. The first simulation involved 200 particles, a box size of 60 Å, and 10,000 steps. Increasing the box size reduced the average energy to 5240.59 kJ/mol, indicating that the system remained at a local minimum. The second simulation used 400 particles, with 100 particles of each component, a box size of 200 Å, and 10,000 steps. The average energy decreased to 0.25 kJ/mol, and the system remained at a local minimum. The positive energy indicated repulsive interactions, causing atoms or molecules to move apart. The third simulation used 400 particles, a box size of 200 Å, and 100,000 steps, producing an average energy of - 0.53 kJ/mol. The negative energy indicated attractive London forces, resulting in a stable structure and suggesting that the system reached a global minimum and thermodynamic equilibrium. Cumulative average and standard deviation analyses confirmed convergence, particularly for the 100,000-step simulation, validating the average energy result.
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