The data of the article "Molecular Dynamics Simulation Study of Diffusion Dynamics in [EMIm]+Cl-+AlCl3 Ionic Liquid Based on Deep Learning Potential"

Name: The data of the article "Molecular Dynamics Simulation Study of Diffusion Dynamics in [EMIm]+Cl-+AlCl3 Ionic Liquid Based on Deep Learning Potential"
Creator: State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi'an Jiaotong University, Xi'an 710049, China
Published: 2025-08-19T00:00:00+08:00

科学数据银行2025-08-19 更新2026-04-23 收录

离子液体扩散动力学

深度学习势分子动力学模拟

数据链接：

https://www.scidb.cn/detail?dataSetId=966626b477084f4fb3ba4d0adf87f114 数据链接链接失效反馈

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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