Development of solvent design methodologies using computer-aided molecular design tools

摘要

This paper presents an overview of the recent developments in the area of solvent design using computer-aided molecular design (CAMD) tools. Effective CAMD approaches are based on reliable property prediction models. In the recent years, the application range of solvent design has expanded into the design of blends and formulated products. In addition, the design of reactive solvents has been performed accurately because of the ability to predict the reaction rate constants and the design of ionic liquids because of the development of effective activity coefficient estimation models. Because of the increasing awareness on safety, health and environmental impacts of solvents, different recent contributions focus on reducing the negative attributes of solvents along with satisfying the process design targets.