水系凝胶电解质及界面研究数据

本数据集收集了在2022年11月至2025年10月期间对水系凝胶电解质及界面的研究和基于第一性原理计算与分子动力学模拟方法开展的水系锌离子电池电解液的计算模拟数据。在凝胶电解质研究方面，数据集涵盖了凝胶电解质（PVA-SL）的制备数据、结构表征数据、物性研究数据（包括离子电导率及电压窗口）以及PVA-SL凝胶电解质在锌离子电池中的电化学性能测试数据。。数据集采用锌离子电池凝胶电解质领域通用的方法对PVA-SL凝胶电解质的制备、结构表征和性能测试进行数据采集，保证了数据采集的高效、稳定和可用性。在计算模拟方面，数据全面涵盖了3.0 M ZnSO4电解质在羧基化CNT、PET及纯电解质体相等三种对比体系下的模拟结果，重点揭示了界面溶剂化结构演变、Zn2+扩散动力学、迁移能垒及电荷重分布等关键过程。数据集包含分子动力学模拟轨迹、径向分布函数与配位数分析数据、均方位移与扩散系数计算结果、爬升图像弹性带能垒数据以及差分电荷密度可视化文件，均采用领域内广泛验证的COMPASS III力场与标准模拟流程生成，确保了数据的物理合理性与计算可复现性，为理解功能化界面引导金属沉积的微观机制提供了基础数据支持。数据量406 MB。

This dataset collects research on aqueous gel polymer electrolytes and their interfaces, as well as computational simulation data of aqueous zinc-ion battery electrolytes conducted via first-principles calculations and molecular dynamics (MD) simulations, spanning from November 2022 to October 2025.
For the gel electrolyte research component, the dataset covers preparation data, structural characterization data, physical property characterization data (including ionic conductivity and voltage window) of the PVA-SL gel electrolyte, as well as electrochemical performance test data of the PVA-SL gel electrolyte in zinc-ion batteries. The dataset collects data on the preparation, structural characterization and performance testing of the PVA-SL gel electrolyte using methods commonly adopted in the field of zinc-ion battery gel electrolytes, ensuring efficient, stable and reliable data acquisition and availability.
For the computational simulation component, the dataset comprehensively includes simulation results of the 3.0 M ZnSO4 electrolyte in three comparative systems: carboxylated carbon nanotubes (CNTs), polyethylene terephthalate (PET), and pure electrolyte bulk phase, focusing on revealing key processes such as interfacial solvation structure evolution, Zn²+ diffusion kinetics, migration energy barriers, and charge redistribution. The dataset contains MD simulation trajectories, radial distribution function (RDF) and coordination number analysis data, mean squared displacement (MSD) and diffusion coefficient calculation results, climbing image nudged elastic band (CI-NEB) energy barrier data, and differential charge density visualization files. All data are generated using the widely validated COMPASS III force field and standard simulation protocols, ensuring physical validity and computational reproducibility, providing fundamental data support for understanding the microscopic mechanism of functional interface-guided metal deposition. The total size of the dataset is 406 MB.