Chapter 14 Case studies in chemical product design — use of CAMD techniques

Abstract

This chapter discusses chemical product design related problems (case studies) highlighting the tasks where computer-aided molecular and mixture design (CAMD) techniques can be employed. Other computer-aided tools to be used are primarily methods for property prediction (product evaluation), product-process modeling (performance evaluation), and process simulation (design and verification). All computer-aided tools used in this case study were developed at CAPEC and are available as toolboxes within ICAS (Integrated Computer Aided System)—Gani. The case studies highlight mainly the product related issues through the use of CAMD techniques. Many of the unit operations found in the food processing, pharmaceutical, and agrochemical industries are still not available. The chapter presents the discussion by using the hybrid CAMD technique developed by Harper et al. and implemented in ProCAMD. The solution of all CAMD problems, can in principle, be divided into four main steps: (1) problem formulation, (2) initial search, (3) generate and test, and (4) verification. The case studies are related to (1) solvent design selection, (2) backbone generation, (3) polymer design, and (4) refrigerant design.