Jurnal Ilmu Fisika
Vol 18 No 2 (2026): September 2026

Monte Carlo Simulation To Determine The Average Energy Of The Electrolytes Lithium Hexafluorophosphate, Ethylene Carbonate, and Vinylene Carbonate

Ego Srivajawaty Sinaga (Department of Physics, Universitas Cenderawasih, Jayapura, 99581)
Hubertus Ngaderman (Department of Physics, Universitas Cenderawasih, Jayapura, 99581)



Article Info

Publish Date
20 Sep 2026

Abstract

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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Journal Info

Abbrev

jif

Publisher

Subject

Astronomy Earth & Planetary Sciences Materials Science & Nanotechnology Physics

Description

Jurnal Ilmu Fisika (JIF) is a peer-reviewed open access journal on interdisciplinary studies of physics, and is published twice a year (March and September) by Department of Physics, Andalas University ...