A Method of CAMD for Solvent Screening Based on UNIFAC Group Contribution Model

摘要

A Method of Computer-aided Molecular Design(CAMD) based on UNIFAC Group Contribution Model is presented in this paper. By this method molecular design and synthesis is carried out according to the following steps: (1) classification and characterization of groups; (2) preselection of groups; (3) synthesis of chemical feasible molecular structures. Some restrictions such as valence saturation, chemical feasibility are added in this strategy. An algorithm is put forth and the computer program is also complied. An example of the synthesis of aliphatic compounds is given which proves the success of this method of molecular design.