Multi-scale molecular simulation methods in energy storage systems

Multi-scale molecular simulation methods, integrating Molecular Dynamics (MD) and Monte Carlo (MC) techniques, have emerged as transformative tools for studying complex fluid behaviors in nanoporous media. This perspective highlights the synergy between MD’s atomistic precision and MC’s statistical efficiency, enabling accelerated simulations of rare events and large-scale systems. Applications span energy storage (shale gas adsorption, CO₂ sequestration, hydrogen leakage mitigation), demonstrating the versatility of these methods. Key innovations include spatial-temporal coarsening strategies and novel state definitions that balance computational speed with accuracy. Challenges such as error propagation in coarsening and force field limitations are discussed, alongside future directions leveraging machine learning and multi-physics integration. Document Type: Perspective Cited as: Liu, J. Multi-scale molecular simulation methods in energy storage systems. Computational Energy Science, 2024, 1(4): 164-166. https://doi.org/10.46690/compes.2024.04.01 References Cao, S. C., Yuan, Y., Jung, J., et al. Effects of end-member sediments on CO2 hydrate formation: Implications for geological carbon storage. Advances in Geo-Energy Research, 2024, 14(3): 224-237. Feng, X., Liu, J., Shi, J., et al. Phase equilibrium, thermodynamics, hydrogen-induced effects and the interplay mechanisms in underground hydrogen storage. Computational Energy Science, 2024, 1(1): 46-64. Liu, J., Tang, Q., Kou, J., et al. A quantitative study on the approximation error and speed-up of the multi-scale MCMC (Monte Carlo Markov chain) method for molecular dynamics. Journal of Computational Physics, 2022, 469: 111491. Liu, J., Zhang, T., Sun, S. Molecular insights into the carbon dioxide sequestration in kerogen: An accelerated algorithm coupling molecular dynamics simulations and Monte Carlo methods. Process Safety and Environmental Protection, 2024a, 185: 1336-1351. Liu, J., Zhang, T., Sun, S. Molecular mechanisms of hydrogen leakage through caprock in moisture and residual gas conditions: A molecular dynamics-Monte Carlo study. Physics of Fluids, 2024b, 36(2)：022024. Wu, L., Qiao, L., Fan, J., et al. Investigation on natural gas leakage and diffusion characteristics based on CFD. Gas Science and Engineering, 2024, 123: 205238.