Synthesis, design process

Clearly, for symmetry reasons, the reverse process should also be considered. In fact, early versions of our reaction prediction and synthesis design system EROS [21] contained the reaction schemes of Figures 3-13, 3-15, and 3-16 and the reverse of the scheme shown in Figure 3-16. These four reaction schemes and their combined application include the majority of reactions observed in organic chemistry. Figure 3-17 shows a consecutive application of the reaction schemes of Figures 3-16 and 3-13 to model the oxidation of thioethers to sulfoxides. 

Whereas process simulation includes quantitative analysis of a design given the stmcture of the design, process synthesis involves determining the stmcture that will meet the requirements of the design as well as finding the best stmcture for the requirements. For example, if components A, B, C, and D whose relative volatOities were in the order D, C, B, and A were to be separated by distillation for which each column produced a top and a bottom fraction, five schemes of three columns arise as possible stmctures (53) (Fig. 8). 

Understanding the chemistry of the process also provides the greatest opportunity in applying the principles of inherent safety at the chemical synthesis stage. Process chemistry greatly determines the potential impact of the processing facility on people and the environment. It also determines such important safety variables as inventory, ancillary unit operations, by-product disposal, etc. Creative design and selection of process chemistry can result in the use of inherently safer chemicals, a reduction in the inventories of hazardous chemicals and/or a minimization of waste treatment requirements. 

It is particularly important to study process phenomena under dynamic (rather than static) conditions. Most current analytical techniques are designed to determine the initial and final states of a material or process. Instmments must be designed for the analysis of materials processing in real time, so that the cmcial chemical reactions in materials synthesis and processing can be monitored as they occur. Recent advances in nuclear magnetic resonance and laser probes indicate valuable lines of development for new techniques and comparable instmmentation for the study of interfaces, complex hquids, microstmctures, and hierarchical assemblies of materials. Instmmentation needs for the study of microstmctured materials are discussed in Chapter 9. 

Matyjaszewski, K. Macromolecular engineering From rational design through precise macromolecular synthesis and processing to targeted macroscopic material properties. Prog. Polym. Sci., 30, 858, 2005. 

The earher the information on resource efficiency is used in synthesis design, the more efficient process development wiU be. Therefore, appropriate metrics are initially applied to a choice of literature protocols and prehminary experimental data. As knowledge about the process increases, for example, during scale up, it is successively fed into the mass balance. In addition, environmental impacts associated with the mass balance can be evaluated. 

We have already emphasized our view that the evaluation of chemical reactions and synthetic pathways is of preeminent importance in any system for computer-assisted synthesis design or reaction prediction. The quality of the evaluation process will determine to a large extent the overall quality of such a system. 

The development of the Shell Middle Distillate Synthesis (SMDS) process began in 1983, when a pilot plant was constructed at the Shell Research and Technology Centre in Amsterdam. This eventually culminated in the design and construction of the Shell gas-to-liquids facility in Bintulu, Malaysia, which was completed and... 

Each of these goals requires the synthesis of a compound with sufficiently selective binding and concomitant fluorescent signal transduction in water. However, the scientific base on which to start the rational design process does not, at present, exist. We have set as our research agenda the evaluation of new ways in which an ion or molecule recognition event can be transduced into a fluorescence event. 

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