部分压力,挥发率和索雷特效应之间的联系使用模拟非理想的超临界流体混合物的模拟来阐明
Brandon Fields1, Patrick K Schelling1,2,3
1Department of Physics, University of Central Florida, Orlando, Florida 32816-2385, USA.
The Journal of chemical physics
|February 22, 2024
概括
流体混合物中对索雷特效应的化学贡献源于组件部分压力如何对温度和密度变化做出反应. 这项研究将索雷特效应与相对波动性联系起来,表明部分蒸汽压力测量可以预测索雷特系数.
科学领域:
- 物理化学 物理化学
- 化学工程是化学工程的重要组成部分.
- 材料科学 材料科学 材料科学
背景情况:
- 索雷特效应描述了由于温度梯度的混合物中的质量转移.
- 了解化学贡献对于预测热梯度中的混合物行为至关重要.
- 之前的工作重点是模拟,但缺乏与基本热力学性质的明确联系.
研究的目的:
- 为了阐明两个成分非理想流体混合物中对索雷特效应的化学贡献.
- 建立索雷特效应与基本热力学特性 (如活性和相对波动) 之间的联系.
- 引入一个新的参数预测索雷特系数的符号和大小.
主要方法:
- 两组分流体混合物的分子动力学模拟.
- 对温度和密度梯度的部分压力反应的分析.
- 开发和应用一个与活动系数类似的新参数 (γsS).
主要成果:
- 对索雷特效应的化学贡献来自部分压力对梯度的差异反应.
- 一个新的参数, γsS,预测了符号,并与索雷特系数的大小相关联.
- 索雷特效应与相对波动性直接相关,波动性更高的组件转移到更热的区域.
结论:
- 索雷特效应基本上与偏离理想溶液行为和相对波动性有关.
- 部分蒸汽压力测量可能成为确定索雷特系数的间接方法.
- 这些发现可以对各种材料系统进行概括,包括具有相互扩散的固体.
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