摘要
提出一种萃取溶剂分子设计中预选官能团的新方法,可以有效地缩小分子设计问题的规模。这种方法首先将分子体系中分子相互作用能的概念推广到官能团溶液,再联系UNIFAC法的相互作用参数,得到官能团预选的分子判据;然后结合Gan i的官能团预选经验规则,最终使萃取溶剂分子设计的官能团预选问题得到较好的解决。
A new method was proposed to preselect group for molecular design of extraction solvents, which can reduce the workload of molecular design efficiently. It includes two parts. One is to get a criterion by establishing a connection between the interaction energy of molecules in group solution and the interaction parameters in UNIFAC method; the other is to combine Gani＇s group preselection rules. The new method is well-proven with two examples.
出处
《化学工程》
CAS
CSCD
北大核心
2006年第3期10-12,23,共4页
Chemical Engineering(China)
