在UIO-66中计算异醇的自我,纠正和运输扩散率
Chinmay V Mhatre1, Jacob J Wardzala1, Priyanka B Shukla1
1Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, PA 15260, USA.
Nanomaterials (Basel, Switzerland)
|June 10, 2023
概括
了解UiO-66金属有机框架中的异醇扩散对于捕获化学战剂至关重要. 键显著影响扩散,一些分子的移动性有限.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- UiO-66金属有机框架显示出对捕获化学战剂 (CWA) 的承诺.
- 扩散对于CWA捕获至关重要,但由于CWA的大小,在UiO-66中进行研究具有挑战性.
- 异醇 (IPA) 作为CWA替代物用于研究极性分子扩散.
研究的目的:
- 研究IPA在原始UIO-66.6中的基本扩散机制.
- 在各种负载下量化IPA的自我,校正和运输扩散率.
- 评估结对IPA扩散的影响.
主要方法:
- 采用直接分子动力学模拟,使用异醇 (IPA) 作为替代物.
- 模拟了IPA与UIO-66的μ3-OH组的相互作用,包括结.
- 在不同的负载条件下计算的扩散系数.
主要成果:
- 在IPA和UiO-66的μ3-OH组之间的键显著降低了扩散系数 (大小的数量级).
- 观察到异质扩散,其中一部分IPA分子具有非常低的移动性.
- 一小部分IPA分子表现出明显高于平均水平的移动性.
结论:
- 精确的键建模对于理解UIO-66.6中的扩散是必不可少的.
- 在UiO-66中的扩散高度依赖于分子相互作用和负载.
- 不同质的移动性表明在框架内存在复杂的扩散动态.
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