Multi-scale molecular simulation methods in energy storage systems
Keywords:
Multi-scale simulation, molecular dynamics, Monte Carlo, energy storageAbstract
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
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