Institut für Thermodynamik, Technische Universität Braunschweig , Hans-Sommer-Straße 5, 38106 Braunschweig, Germany.
J Phys Chem B. 2014 Jan 9;118(1):240-54. doi: 10.1021/jp409408k. Epub 2013 Dec 20.
Fluoropropenes such as R-1234yf or R-1234ze(E) have attracted attention as low GWP (global warming potential) refrigerants, both as pure compounds but also to an increasing extent as components in refrigerant blends. In our earlier work [Raabe, G.; Maginn, E. J. J. Phys. Chem. B 2010, 114, 10133-10142 and Raabe, G. J. Phys. Chem. B 2012, 116, 5744-5751], we have introduced a transferable force field for different fluoropropene compounds. This molecular model has already been applied for predictive molecular simulation studies on the vapor-liquid phase equilibria in binary mixtures of the tetrafluoropropenes R-1234yf or R-1234ze(E) with the difluoromethane R-32 and CO2. In this work we present molecular dynamics simulations on the liquid phase properties of the pure fluoropropenes R-1234yf, R-1234ze, R-1234ze(E), and R-1216 and their binary mixtures with CO2 and R-32. Our study covers temperatures from 273 to 313 K, pressures up to 3.5 MPa, and different mixture compositions. We provide predictions on the densities and transport properties of the pure compounds and the binary mixtures to complement experimental data. Additionally, we have analyzed radial and spatial distribution functions in the systems to gain insight into their microscopic structures and preferred interaction sites.
氟丙烯类，如 R-1234yf 或 R-1234ze(E)，因其具有较低的全球变暖潜能值（GWP），不仅作为纯物质，而且作为制冷剂混合物的组成部分，受到了广泛关注。在我们之前的工作中[Raabe, G.; Maginn, E. J. J. Phys. Chem. B 2010, 114, 10133-10142 and Raabe, G. J. Phys. Chem. B 2012, 116, 5744-5751]，我们已经引入了一种可转移的力场，用于不同的氟丙烯化合物。该分子模型已经应用于预测性分子模拟研究，研究了四氟丙烯 R-1234yf 或 R-1234ze(E)与二氟甲烷 R-32 和 CO2 的二元混合物的汽液平衡。在这项工作中，我们进行了纯氟丙烯 R-1234yf、R-1234ze、R-1234ze(E)和 R-1216 及其与 CO2 和 R-32 的二元混合物的液相性质的分子动力学模拟。我们的研究涵盖了 273 到 313 K 的温度、高达 3.5 MPa 的压力以及不同的混合组成。我们提供了纯物质和二元混合物的密度和输运性质的预测，以补充实验数据。此外，我们还分析了体系中的径向和空间分布函数，以深入了解它们的微观结构和优先相互作用位点。
