对二元混合物的新热力学函数:共摩尔体积
Kristian Polanco Olsen1, Bjørn Hafskjold2, Anders Lervik3
1PoreLab, Department of Physics, Norwegian University of Science and Technology, N-7491 Trondheim, Norway.
The Journal of chemical physics
|November 14, 2025
概括
这项研究引入了共摩尔体积,将部分摩尔体积与内在分子体积联系起来. 这种新的热力学变量为混合物特性提供了更清晰的物理解释.
科学领域:
- 热力学是一种热力学.
- 物理化学 物理化学
- 计算化学计算化学
背景情况:
- 部分摩尔体积是标准的热力学特性,但缺乏直观的物理意义.
- 传统的部分摩尔体积代表体积导数,而不是实际占用的分子空间.
- 通过模拟计算的内在体积提供了分子空间的直接测量.
研究的目的:
- 开发一种新的理论,将部分摩尔体积与内在分子体积连接起来.
- 定义一种新的热力学变量,即共体积,将这两个概念联系起来.
- 为了提供更直观的物理解释混合物中的热力学特性.
主要方法:
- 开发一个新的热力学理论.
- 欧勒定理对同质函数的应用.
- 使用分子动力学模拟与沃罗诺伊测样来确定内在体积.
主要成果:
- 建立了一个理论框架,将部分摩尔体积与内在 (Voronoi) 体积联系起来.
- 引入了共体积作为一种新的热力学变量.
- 通过分子动力学模拟,证明了共体积的有效性.
结论:
- 共同体积成功地弥合了传统热力学特性和物理确定分子体积之间的差距.
- 这种新变量为混合物中成分的空间贡献提供了更好的洞察力.
- 在双相流系统中,共同分子体积与共同运动速度之间存在关系.
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