论文部分内容阅读
提出一种新的分子设计方法,名为分类枚举法。该法中先将基团分成骨架基团和功能基团两类,前者是那些能组成烷烃、芳香烃和环烷烃的基团,后者为其余的基团。然后组合骨架基团,列举出所有烷烃、芳香烃和环烷烃分子,再用功能基团代替它们中相应的骨架基团,从而产生其它分子,而后用基团贡献法,计算每个分子的性质,得到预期的溶剂。由于工业成本限制了溶剂分子内功能基团的种类数,分类枚举法可以避免组合爆炸。另外,本文中还修正了八角规则,以避免不合理的基团组合,提高计算效率。最后,用一个工业实例来说明分类枚举法的实用性。
Proposed a new molecular design method, named classification enumeration. The law first group is divided into two groups and functional groups, the former is those can form paraffins, aromatic hydrocarbons and naphthenic groups, the latter for the rest of the group. The backbone groups are then combined to enumerate all the paraffins, aromatic hydrocarbons, and naphthenic molecules, and the functional groups are substituted for their corresponding backbone groups to produce other molecules. The group contribution method is then used to calculate the properties of each molecule , To obtain the desired solvent. As industrial costs limit the number of functional groups in a solvent molecule, the categorical enumeration method avoids combinatorial explosions. In addition, this article also revised the rules of the octagonal, in order to avoid unreasonable group combination, improve the computational efficiency. Finally, an industrial example is used to illustrate the utility of classification enumeration.