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揭示THF如何调整H₂-THF酸盐的微动力学,以增强H₂储存:一个分子动力学研究

Jibao Zhang¹, Xinrui Cai², Yang Li¹

¹Institute for Ocean Engineering, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China.

Journal of colloid and interface science

|November 23, 2025

概括

优化四二 (THF) 度是有效储存 (H2) 在酸盐水合物中的关键. 分子动力学模拟显示了THF的最佳水平,以提高H2的吸收和储存能力.

科学领域:

材料科学材料科学材料科学
储能储能储能储能储能储能
化学工程是化学工程的重要组成部分.

背景情况:

(H2) 是一种带有储存挑战的清洁能源载体.
克拉特酸盐水合物为H2储存提供了一个有前途的介质.
甲基 (THF) 是已知的H2-THF水合物的热力学促进剂.

研究的目的:

研究THF度 (C_THF) 对H2-THF水合物形成动力学的影响.
了解C_THF如何影响H2子占用率和储存能力.
为了确定最佳的C_THF,以增强H2储存在酸盐水合物中.

主要方法:

使用了分子动力学模拟.
模拟系统地改变了C_THF从1.0到5.6mol%.
研究的关键参数包括水的排序,扩散,水合物生长动力学,以及50MPa和250K的H2子占用率.

主要成果:

增加C_THF增强了水分子的排序,并促进了sII水合物的生长,达到最佳的3.5%mol.
过多的THF (5.6mol%) 阻碍了水的扩散和抑制了水合物的生长,而不足的THF (1.0mol%) 限制了5^12 6^4子的形成.
最佳的C_THF (3.5 mol%) 将H2储存能力最大化至0.79 wt%,在小 (5^12) 和大 (5^12 6^4) 子中均有显著的H2占用率.

结论:

C_THF 关键调整 H2-THF 水合物形成动力学和 H2 储存能力.
确定了3.5mol%的最佳THF度,以最大限度地提高H2的储存.
这些发现为优化基于水合物的H2储存系统中的热力学促进剂提供了分子层面的见解.

关键词:

子占用情况 H(2) -THF 酸盐的水合物基于酸盐的H(2) 储存方式分子动力学模拟模型调效果的调效果

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