摘要
采用Guassian98计算程序软件包,用MM+分子力场,通过计算机模拟计算了染料木素、黄豆黄素和大豆黄素三种大豆异黄酮在不同浓度的不同溶剂中的分子体积。得到三种大豆异黄酮的分子体积与溶剂性质,如溶剂溶解度参数和临界压力,及溶液浓度的关系。从而对于采用何种膜、何种溶剂对大豆异黄酮进行膜分离提供了理论依据。
Using Guassian98, the molecular volume of three kind isoflavent, geneistein, glycitein and daidzein, had been computed by using MM + molecular mechanics. The relationships of molecular volume of the three kind isoflavent with the properties of solvent, such as the solubility parameter and critical pressure, and the concentration of solution had been obtained. Therefore, it had offered the theory basis for which membrane and which solvent should be chosen to separate the isoflavent.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2003年第1期9-12,共4页
Computers and Applied Chemistry
基金
国家自然科学基金(20176001)
