在超临界二氧化碳中稀释的碳化合物的扩散
Denis Saric1, Gabriela Guevara-Carrion1, Yury Gaponenko2
1Thermodynamics, Technical University of Berlin, Ernst-Reuter-Platz 1, 10587, Berlin, Germany.
Scientific reports
|September 26, 2023
概括
与碳化合物进行超临界二氧化碳扩散的模拟和实验在维多姆线附近进行. 一种新的两步方法使用温度,压力和溶液质量来预测扩散系数.
科学领域:
- 热力学和物理化学
- 流体动力学和运输现象.
- 计算化学和分子建模.
背景情况:
- 相互扩散对于理解超临界流体中的化学过程至关重要.
- 超临界二氧化碳 (scCO2) 是各种应用的有前途的溶剂.
- 准确预测扩散系数对于工艺设计和优化至关重要.
研究的目的:
- 在Widom线附近调查碳化合物在scCO2中的相互扩散.
- 分析Fick和Maxwell-Stefan扩散系数之间的关系.
- 开发一个用于scCO2混合物的扩散系数的预测模型.
主要方法:
- 在scCO2中碳化合物扩散的分子动力学模拟.
- 使用泰勒分散实验进行实验测量.
- 热力学因素和扩散系数的分析.
主要成果:
- 观察到菲克扩散系数的特殊行为,归因于分子聚类.
- 证实了扩散对溶液分子质量的强烈依赖以及斯托克斯-爱因斯坦关系的分解.
- 评估了现有的相关性,并提出了一种新的两步预测方法.
结论:
- 拟议的两步方法准确地预测了scCO2混合物的无限稀释Fick扩散系数.
- 该方法依赖于缩和与溶解物质质量的线性关系.
- 这为估计scCO2系统中的扩散提供了一个简单但有效的工具.
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