新型二元混合制冷剂(R1234ZE+R290,R290+R227ea)气液相平衡研究  

Vapor-liquid equilibrium properties of new binary mixture refrigerant(R1234ZE+R290,R290+R227ea)

作　　者：陈秀萍[1] 祁影霞[1] 陆岷山 张华[1] 赵巍[1] 

机构地区：[1]上海理工大学能源与动力工程学院,上海200093

出　　处：《计算机与应用化学》2014年第6期713-718,共6页Computers and Applied Chemistry

摘　　要：基于量子化学理论,采用真实溶剂似导体模型(COSMO-RS)模拟了二元混合制冷剂R1234ZE+R290,R290+R227ea气液相平衡性质,该模型通过对单个分子的量子化学计算来预测多元体系的相平衡。将模拟的结果的饱和蒸汽压、气相组分的摩尔数及共沸点与文献提供的实验值比较,误差最大不超过4%,证明有很好的一致性。表明运用COSMO-RS模型预测混合制冷剂的气液相平衡是可行的。The use of CFC and HCFC refrigerants has been prohibited because of their high ozone depletion potential （ODP） values and its amendments because of global environmental concerns.Thus,the main search for substitute refrigerants nowadays is devoted to mixtures.The gas-liquid equilibrium data （VLE） is an important part of thermophysical properties of a new refiigerant.Theoretical predictions and experimental measurements of gas-liquid equilibrium data of a new mixed working fluid become to be an urgent need for the researches on alternative refrigerants.Currently,there are three types of methods to prediction of thermophysical properties of refrigerant fluids based on molecular simulations,including molecular mechanics （MM）,molecular dynamics （MD）,Monte Carlo （MC） and COSMO-RS based on quantum chemistry.The gas-liquid equilibrium curves of binary mixtures （R1234ze（E）＋R290,R290＋R227ea） were simulated by COSMO-RS model which are based on quantum chemistry.This method is based on only one molecule.The most significant thing which the p（o） is calculated by quantum chemistry must be correct.According to the results the maximum relative errors of the gas pressures and the azeotropic point were 4％ and 7％ for R1234ZE＋R290.For R290＋R227ea,the relative errors of the pressures and the azeotropic point were 4％ and 4.9％.In conclusion,the simulation results could accord with the experimental data well.It was concluded that COSMO-RS simulation method is feasible to predict the gas-liquid equilibrium properties of mixed refrigerants.As well as some data errors further efforts would be put on improving the accuracy of the data in high temperature region.

关 键 词：气液相平衡 量子理论 COSMO-RS R1234ZE+R290 R290+R227ea 

分 类 号：TB612[一般工业技术—制冷工程]