2018 Spring Meeting and 14th Global Congress on Process Safety
(81a) Computational Tools for Designing Innovative Chemical Products
Author
We will discuss this new approach to chemical product design, demonstrate the use of computational tools for screening candidates and detail several examples. Specifically, we will:
1) Present an overview of the concepts behind computational chemical product design algorithms detailing how the computer can generate and enumerate âcorrectâ molecular structures.
2) Explain how group contribution estimation techniques are used to screen candidate chemicals.
3) Show how mixture estimation techniques can calculate the physical properties of candidate formulations.
4) Demonstration how basic chemical engineering knowledge is used to transform the often abstract goals of chemical product design into sets of well defined chemical and physical property constraints.
We will present several product design examples including the design of new refrigerants, solvent entrainers for extractive distillation, blends of lubricating oils, solvents for ink-jet printer ink and propellants for shaving cream.