用改进的重正化群理论计算缔合流体的临界表面性质  

Surface critical properties of associating fluids calculated by a revised renormalization group theory

作　　者：周知宇 蔡钧 胡英[1] ZHOU Zhi-yu;CAI Jun;HU Ying(School of Chemistry and Molecular Engineering,East China University of Science and Technology,Shanghai 200237,China)

机构地区：[1]华东理工大学化学与分子工程学院,上海200237

出　　处：《高校化学工程学报》2023年第2期181-186,共6页Journal of Chemical Engineering of Chinese Universities

基　　金：国家自然科学基金(20973062)。

摘　　要：针对通常的统计缔合流体(SAFT)状态方程结合全局重正化群理论不能正确预测缔合流体的临界非对称性的问题,提出用微扰链-统计缔合流体(PC-SAFT)方程结合改进的全局重正化群方法描述缔合流体的临界热力学性质。通过改写原始重正化群理论的哈密顿量,以及对自由能的偏导数建立重正化迭代过程,计算包括醇、醋酸、水在内的各种单组分缔合流体的表面张力,以及与表面张力曲率修正密切相关的Tolman长度。结果表明PC-SAFT方程+全局重正化群的方法可以准确预测缔合流体的临界表面性质,所得结果可用于改善经典成核理论对成核速率的预测。General equations of statistical associating fluid theory(SAFT)combined with global renormalization group theory(GRG)cannot correctly predict critical asymmetry of associating fluids.A method which combined the perturbed-chain-statistical associating fluid theory(PC-SAFT)equation with a revised GRG theory was proposed to describe the critical thermodynamic properties of associating fluids.Surface tension,and curvature-corrections related Tolman length of several one-component associating fluids(n-alkanols,acetic acid and water)were calculated by modifying Hamiltonian of the original GRG theory,and a RG procedure was developed for the derivative of free energy density.The calculated results show that the method of PC-SAFT+GRG can precisely predict critical surface properties of the associating fluids,and the relevant results can be used to improve prediction of nucleation rates of the classical nucleation theory.

关 键 词：临界非对称 重正化群 PC-SAFT方程 表面张力 Tolman长度 

分 类 号：TQ465.92[化学工程—制药化工]