【摘要】 利用基团贡献法可预测化合物的性质,还能用于化合物的计算机辅助分子设计(CAMD)。本文论述了基于基团贡献法CAMD的基本原理,以及在溶剂和聚合物等领域分子设计的应用,对分子设计的计算方法也作了简单的介绍。随着绿色溶剂和新型聚合物材料需求的增加,基团贡献法CAMD将大有应用前景。更多还原

【Abstract】 Group contribution method can be used not only to estimate the properties of compounds,but also in computer-aided molecular design(CAMD).The principle of the CAMD based on group contribution method and its applications in solvents and polymers design were described in detail.And the methodology used in CAMD was also introduced.With the increase of the demand for green solvents and new polymers,the CAMD based on group contribution method will apply widely in these fields.更多还原