|
|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-143 |
| Subject |
Study of Properties of Lithium Ions in LiCoO2 with Classical Molecular Dynamics Simulations
|
| Authors |
Sungwoo Baek, Myung Won Lee*
Department of Chemistry, Pukyong National University, Korea
|
| Abstract |
Computational approaches can be very useful in understanding properties of electrode materials, providing atomic-scale details. In the present study, we performed all-atom classical molecular dynamics (MD) simulations for LiCoO2, a well-known cathode material for lithium-ion batteries, and computed the material properties such as lattice parameters, cell voltage, and ionic mobility. To calculate free energy, we applied thermodynamic integration (TI), free energy perturbation (FEP), and Bennett acceptance ratio (BAR) method under conditions of constant temperature and pressure. MD simulations were carried out at high temperatures (500−1500 K) under constant volume to compute ionic mobility. Besides ionic mobility, activation energy for the movement of lithium ion was estimated with Arrhenius equation. Calculated lattice parameters are a = 2.95 Å and c = 14.80 Å, cell voltage is 3.75−4.02 V in the commercial range, diffusion coefficient is 10-9 cm2/s, and estimated activation energy is 0.31 eV. These results are in good agreement with experiments. In the simulations, Lennard-Jones potential parameters from Universal Force Field were used for all atoms and charge equilibration method was applied for atomic charges. |
| E-mail |
ubehd123@gmail.com |
|
121st General Meeting of the KCS