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Ego Srivajawaty Sinaga
Department of Physics, Universitas Cenderawasih, Jayapura, 99581
Astronomy Earth & Planetary Sciences Materials Science & Nanotechnology Physics

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Monte Carlo Simulation to Understand the Working Mechanism of The Electrolytes Lithium Hexafloorophosphate and Ethylene Carbonate Ego Srivajawaty Sinaga; Hubertus Ngaderman
Jurnal Ilmu Fisika Vol 18 No 1 (2026): March 2026
Publisher : Jurusan Fisika FMIPA Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jif.18.1.1-13.2026

Abstract

Monte Carlo (MC) simulations provide a powerful approach to investigate electrolyte–electrode interactions and to optimize battery design. This study aims to determine the entropy and average energy of a lithium salt–ethylene carbonate (EC) system, as these parameters are essential for evaluating the Boltzmann factor. The Boltzmann factor was derived from entropy concepts and the principle of maximum entropy, which involves the Boltzmann constant (k) and the number of accessible states (Ω). Simulations were performed using Lennard–Jones parameters within a canonical ensemble framework to compute entropy and energy for systems with varying atom numbers. Results show that the system entropy for two atom types (200 atoms) was 6.67 × 107 kJ·mol–1·K–1. For three atom types (300 atoms), the equilibrium entropy reached 1.1 × 1010 kJ·mol–1·K–1, and for four atom types (400 atoms), 1.3 × 1013 kJ·mol–1·K–1. When reduced to five atom types with only 300 atoms (to minimize computational cost), the entropy was 2.4 × 108 kJ·mol–1·K–1. The simulations, employing the Metropolis criterion, successfully identified globally stable configurations, providing new insights into entropy-driven behavior in lithium battery electrolytes.
Monte Carlo Simulation To Determine The Average Energy Of The Electrolytes Lithium Hexafluorophosphate, Ethylene Carbonate, and Vinylene Carbonate Ego Srivajawaty Sinaga; Hubertus Ngaderman
Jurnal Ilmu Fisika Vol 18 No 2 (2026): September 2026
Publisher : Jurusan Fisika FMIPA Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jif.18.2.184-198.2026

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.
Co-Authors Hubertus Ngaderman