Paricaud Patrice
UCP, ENSTA Paris, Institut Polytechnique de Paris, 828 Boulevard des Maréchaux, 91120 Palaiseau, France.
J Phys Chem B. 2023 Apr 6;127(13):3052-3070. doi: 10.1021/acs.jpcb.3c01058. Epub 2023 Mar 28.
An extension of the SAFT-VR Mie equation of state is proposed to predict the properties of multipolar fluids. The new model, referred to as multipolar M-SAFT-VR Mie, incorporates the general multipolar term developed by Gubbins and co-workers, which accounts for dipole-dipole, quadrupole-quadrupole, and dipole-quadrupole interactions. A modification of the third order terms in the perturbation theory results in an accurate description of the simulation data for multipolar Lennard-Jones fluids. Both the M-SAFT-VR Mie and polar soft-SAFT models are extended to account for polarizability, and a good agreement is obtained with molecular simulation data. The M-SAFT-VR Mie model is applied to refrigerant systems, and it is found that including both dipole and quadrupole moments in molecular models leads to more accurate results than using only a dipole moment. The new model provides excellent predictions of the vapor-liquid equilibria of zeotropic and azeotropic refrigerant mixtures without the need for binary interaction parameters, making it a valuable tool for formulating low-GWP working fluids.
提出了SAFT-VR Mie状态方程的一个扩展式，用于预测多极流体的性质。新模型称为多极M-SAFT-VR Mie，纳入了古宾斯及其同事提出的通用多极项，该项考虑了偶极-偶极、四极-四极和偶极-四极相互作用。对微扰理论中的三阶项进行修正后，能准确描述多极Lennard-Jones流体的模拟数据。M-SAFT-VR Mie模型和极性软SAFT模型都进行了扩展以考虑极化率，并且与分子模拟数据取得了良好的一致性。M-SAFT-VR Mie模型应用于制冷剂系统，结果发现，在分子模型中同时包含偶极矩和四极矩比仅使用偶极矩能得到更准确的结果。新模型无需二元相互作用参数就能出色地预测共沸和近共沸制冷剂混合物的气液平衡，使其成为配制低全球变暖潜能值工作流体的宝贵工具。
