This work presents a thermodynamic model that characterizes 4th-generation hydrofluoroolefins (HFOs)-based refrigerants with the molecular-based soft-SAFT equation of state (Blas and Vega, 1998) as well as its application in process simulations for a selected refrigeration application. The evaluation of the HFOs has been done building on a molecular model transferred from the equivalent hydrofluorocarbons (HFCs), taking advantage of the similarities between the two chemical families. The model has been used to calculate all thermophysical properties of the selected HFOs relevant for their application as refrigerants, including the saturated density, vapor pressure, heat capacity, speed of sound, surface tension and viscosity, providing good agreement with experimental available data. In addition, phase equilibria, interfacial behavior and viscosity calculations have been performed for blends between HFCs and the two most common HFOs, R1234yf and R1234ze(E). The obtained thermodynamic properties have been used for a process simulation of a vapor compression refrigeration system, comparing the 3rd generation refrigerant R410A with these 4th generation blends, including the Coefficient of Performance for different cases, in order to establish the best alternative to R410A. Overall, this work shows how molecular modeling tools can be used now a day, as a complementary tool to generate reliable data for process simulation, in this case related to the search for alternative refrigerants.

这项工作提出了一个热力学模型，该模型以分子为基础的软SAFT状态方程（Blas和Vega，1998）来表征第四代基于氢氟烯烃（HFOs）的制冷剂，并将其应用于所选制冷应用的过程仿真中。利用两个化学族之间的相似性，对HFO的评估是基于从等效氢氟碳化合物（HFC）转移而来的分子模型进行的。该模型已用于计算与作为制冷剂应用相关的选定HFO的所有热物理性质，包括饱和密度，蒸气压，热容量，声速，表面张力和粘度，与实验可用数据具有很好的一致性。此外，相位平衡 已对HFC与两种最常见的HFO R1234yf和R1234ze（E）之间的混合物进行了界面行为和粘度计算。所获得的热力学性质已用于蒸汽压缩制冷系统的过程仿真，将第三代制冷剂R410A与这四种第四代混合物进行了比较，包括不同情况下的性能系数，以建立R410A的最佳替代品。总的来说，这项工作表明分子建模工具现在可以每天用作补充工具，以生成可靠的数据进行过程仿真，在这种情况下，这与寻找替代制冷剂有关。所获得的热力学性质已用于蒸汽压缩制冷系统的过程仿真，将第三代制冷剂R410A与这四种第四代混合物进行了比较，包括不同情况下的性能系数，以建立R410A的最佳替代品。总的来说，这项工作表明分子建模工具现在可以每天用作补充工具，以生成可靠的数据进行过程仿真，在这种情况下，这与寻找替代制冷剂有关。所获得的热力学性质已用于蒸汽压缩制冷系统的过程模拟，将第三代制冷剂R410A与这四种第四代混合物进行了比较，包括不同情况下的性能系数，以建立R410A的最佳替代品。总的来说，这项工作表明分子建模工具现在可以每天用作补充工具，以生成可靠的数据进行过程仿真，在这种情况下，这与寻找替代制冷剂有关。