摘要
There are limited Vapor-Liquid Equilibrium（VLE） data in cluding N-formylmorpholine（NFM） for the design of the extractive distil lation process using NFM as solvent.The new interaction parameters of UNIFAC mo del were fitted with experimental data between CH2,ACH and NFM which was rega rded as a main group.Comparison of the prediction results of VLE data and infin ite dilution activity coefficients with other published methods of group divisio n for NFM, indicated more satisfying results with the interaction parameters of this paper. The four methods of group division for NFM were discussed based on the group division for ring molecule and group charge distribution. The group c harge distribution at the minimum energy state was calculated by the AM1 method in Chem3D Pro. The good theoretical basis was presented for the group division of NFM.
There are limited Vapor-Liquid Equilibrium(VLE) data in cluding N-formylmorpholine(NFM) for the design of the extractive distil lation process using NFM as solvent.The new interaction parameters of UNIFAC mo del were fitted with experimental data between CH_2,ACH and NFM which was rega rded as a main group.Comparison of the prediction results of VLE data and infin ite dilution activity coefficients with other published methods of group divisio n for NFM, indicated more satisfying results with the interaction parameters of this paper. The four methods of group division for NFM were discussed based on the group division for ring molecule and group charge distribution. The group c harge distribution at the minimum energy state was calculated by the AM1 method in Chem3D Pro. The good theoretical basis was presented for the group division of NFM.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2003年第2期246-249,共4页
CIESC Journal
关键词
N-甲酰吗啉
基团相互作用参数
基团贡献法
汽液平衡
邻位效应
电荷分布
group contribution method,vapor-liquid equilibria(VLE), N-formylmorpholine(NFM),proximity effect, charge distribution
