Design approaches, chemical

The use of the computer in the design of chemical processes requires a framework for depiction and computation completely different from that of traditional CAD/CAM appHcations. Eor this reason, most practitioners use computer-aided process design to designate those approaches that are used to model the performance of individual unit operations, to compute heat and material balances, and to perform thermodynamic and transport analyses. Typical process simulators have, at their core, techniques for the management of massive arrays of data, computational engines to solve sparse matrices, and unit-operation-specific computational subroutines. 

The design approach is particularly feasible for those reactions in which chemical and pore diffusion rates are most important. For flow related phenomena semi-empirical, dimensionless correlations must be relied on. Therefore in this book scale-up will be used in the more general sense with the airri of using methods that are fundamentally based wherever feasible. 

Inherently safer design is a fundamentally different way of thinking about the design of chemical processes and plants. It focuses on the elimination or reduction of the hazards, rather than on management and control. This approach should result in safer and more robust processes, and it is likely that these inherently safer processes will also be more economical in the long run (Kletz, 1984, 1991b). 

A database of the hazards associated with different types of equipment and unit operations including the applicability of inherently safer technology in each. As innovative solutions to hazards in equipment and process operations are discovered these could be included in this database for use by others in reducing risk in similar equipment and processes. A summary of design approaches for a number of common types of chemical process equipment will be published in CCPS (1997). This summary may be a starting point for the development of this database. 

In the enzyme design approach, as discussed in the first part of this chapter, one attempts to utilize the mechanistic understanding of chemical reactions and enzyme structure to create a new catalyst. This approach represents a largely academic research field aiming at fundamental understanding of biocatalysis. Indeed, the invention of functional artificial enzymes can be considered to be the ultimate test for any theory on enzyme mechanisms. Most artificial enzymes, to date, do not fulfill the conditions of catalytic efficiency and price per unit necessary for industrial applications. 

The practical utility of the target-structure-based approach in the design of chemical libraries is still limited because of the requirement of quality crystallographic data, detailed knowledge of the ligand binding mode, and... 

In order for us to effectively develop and use these new tools, we must make the transition from an empirical, retrospective use of modeling to a planned design approach. The question to be addressed should not be Why didn t this experiment work Rather, we need a prospective outlook Can this work These new theoretical tools should be bringing new information to the chemist to be used in conjunction with experimental data already available. The success of computer aided design of chemicals will arrive when a chemist can sit at the terminal as the first step in the development process. 

Systematic Approach for Safely Designing a Chemical Surety Materiel Laboratory... 

Peptide Vaccines Peptide vaccines are chemically synthesized and normally consist of 8-24 amino acids. In comparison with protein molecules, peptide vaccines are relatively small. They are also known as peptidomimetic vaccines, as they mimic the epitopes. Complex structures of cyclic components, branched chains, or other configurations can be built into the peptide chain. In this way, they possess conformations similar to the epitopes and can be recognized by immune cells. An in silico vaccine design approach has been used to find potential epitopes. A critical aspect of peptide vaccines is to produce 3D structures similar to the native epitopes of the pathogen. 

We follow a three-step procedure First, we must find how equilibrium composition, rate of reaction, and product distribution are affected by changes in operating temperatures and pressures. This will allow us to determine the optimum temperature progression, and it is this that we strive to approximate with a real design. Second, chemical reactions are usually accompanied by heat effects, and we must know how these will change the temperature of the reacting mixture. With this information we are able to propose a number of favorable reactor and heat exchange systems—those which closely approach the optimum. Finally, economic considerations will select one of these favorable systems as the best. 

---