The data of the article "Molecular Dynamics Simulation Study of Diffusion Dynamics in [EMIm]+Cl-+AlCl3 Ionic Liquid Based on Deep Learning Potential"
收藏科学数据银行2025-08-19 更新2026-04-23 收录
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https://www.scidb.cn/detail?dataSetId=966626b477084f4fb3ba4d0adf87f114
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资源简介：
This dataset includes the fundamental atomic structure models (in XYZ format, containing AlCl4.xyz, Al2Cl7.xyz, and EMIm.xyz) and the trained DeeP potential ([EMIm]Cl+AlCl3_ion_liquid_potential.pb) used in the article titled " Molecular Dynamics Simulation Study of Diffusion Dynamics in [EMIm]+Cl-+AlCl3 Ionic Liquid Based on Deep Learning Potential". All Deep Potential Molecular Dynamics (DPMD) simulations in this study were performed using this trained potential. This DeeP potential primarily focuses on ion transport mechanisms in [EMIm]+Cl-+AlCl3 ionic liquid systems within the temperature range of 300 K to 400 K. When utilizing this DeeP potential in LAMMPS (integrated with DeePMD-kit) or other molecular dynamics software, it is crucial to maintain the element order as C, N, H, Al, Cl to prevent computational errors.
提供机构：
State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi'an Jiaotong University, Xi'an 710049, China
创建时间：
2025-08-19
