以热力学过程性质为目标的分子设计初探(Ⅱ)──目标分子构成基团的筛选与确定

PRIMARY STUDY ON MOLECULAR DESIGN WITH THERMAL DYNAMIC PROCESS PROPERrY CONSTRAINTS (Ⅱ) ──Screening and Determination of Constitutional Groups of Target Molecules

以基团贡献原理为基础，建立了目标分子构成基团与热力学参数间的关系。以此关系为约束条件，在给定的基团样本空间中，用整数线性规划法确定了目标分子构成基团的个数，为进一步组合、设计目标分子打下了基础。

On the basis of the principle of group contribution, reIationships between thermal dynamic parameters and constitutional groups of target molecules are established. The numbers of the constitutional groups are determined in a given specimen space of groups by means of integer linear programming method with the relationships as constraints. Further combination and design of target molecules will be carried out based on these screened groups.