Challenges and opportunities in computer aided molecular design

Abstract

Abstract In this paper, we highlight the significant developments, current challenges and future opportunities in field of chemical product design using computer aided molecular design tools. With the gaining of focus on the design of performance chemical products, the traditional heuristic based approaches may not be effective in designing optimal products. The introduction and development of property estimation methods in the overall product design process, and later in the integrated process-product design are reviewed in this paper. The highlighted challenges and opportunities are mainly the needs for exploration and development of property models and sustainable chemical product design framework. The latter consider not only the process parameters and product quality, but also environment, health and safety performance. In the last section, recent developments and opportunities in the design of ionic liquids using molecular design techniques have been discussed.