Monte Carlo Simulation To Determine The Average Energy Of The Electrolytes Lithium Hexafluorophosphate, Ethylene Carbonate, and Vinylene Carbonate
DOI:
https://doi.org/10.25077/jif.18.2.184-198.2026Keywords:
Average energy, Ethylene Carbonate, Lithium Hexafluorophosphate, Monte Carlo simulation, Vinylene CarbonateAbstract
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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