Chapter 1: Introduction to CAMD

Abstract

This chapter presents an introduction to computer-aided molecular design (CAMD). The design process for a chemical product involves a number of steps, through which scientific principles may be applied for the solution of the specified design problem. Four principal steps were suggested in their design process: (1) define needs; (2) generate ideas to meet needs; (3) select among ideas; and (4) manufacture product. The molecular and mixture/blend design problems can be solved independent of the process design problem or as an integrated product-process design problem. For the solution of the molecular and mixture/blend design problems, various approaches, ranging from empirical trial, and error approaches to mathematical programming to hybrid methods can be applied as the solution technique. Computer aided molecular design problems are defined as “given a set of building blocks and a specified set of target properties, determine the molecule or molecular structure that matches these properties.” The formulation of the property constraints is a prerequisite for solving any CAMD problem. Most property estimation methods used in CAMD methodologies are based on the group contribution approach (GCA). The minimization of uncertainty is important when performing complex calculations.