火电厂烟气脱硫废水与硫醚基二元体系界面张力的模拟研究

Simulation of Interfacial Tension Between Flue Gas Desulfurization Wastewater and Thioether-based Binary Systems in Thermal Power Plants

首先引入脱硫废水与硫醚基化合物二元体系的界面张力,并进一步介绍密度泛函理论原理及影响因素,继而对密度泛函理论基础因子Helmholtz自由能所受到理想作用、硬球作用、成链作用和色散作用分别进行计算,并构筑脱硫废水与硫醚基化合物二元体系液液界面的状态方程。使用该状态方程和回归的流体链节参数,根据界面各微层达到相平衡时计算了液液界面中的密度分布,并模拟了脱硫废水与硫醚基化合物二元体系的液液界面张力,模拟计算结果与实验值符合情况良好。

The theory and influencing factors of density functional theory is introduced at first,and then calculates the ideal effects,hard sphere effects,chain-forming effects,and dispersion effects of the basic factors of density functional theory Helmholtz free energy.Equation of state for liquid-liquid interface of petroleum sulfide binary system.Using the equation of state and regression fluid chain link parameters,the density distribution in the liquid-liquid interface was calculated according to the phase equilibrium of each microlayer of the interface,and the liquid-liquid interface tension of the water-petroleum sulfide binary system was simulated.The calculated results agree well with the experimental values.