Computer-aided trial design

Transition metal catalysts play a crucial role in many industrial applications, including the manufacture of lubricants, smoke suppressants, corrosion inhibitors and pigments. The development of novel catalysts is commonly performed using a trial-and-error approach which is costly and time-consuming. The application of computer-aided molecular design... 

The purification of value-added pharmaceuticals in the past required multiple chromatographic steps for batch purification processes. The design and optimization of these processes were often cumbersome and the operations were fundamentally complex. Individual batch processes requires optimization between chromatographic efficiency and enantioselectivity, which results in major economic ramifications. An additional problem was the extremely short time for development of the purification process. Commercial constraints demand that the time interval between non-optimized laboratory bench purification and the first process-scale production for clinical trials are kept to a minimum. Therefore, rapid process design and optimization methods based on computer aided simulation of an SMB process will assist at this stage. 

Molecular design has enjoyed a long history, from the preliminary trial-and-error stage to the contemporary computer-aided molecular modeling stage. In this chapter, the latter, in silico design, for nuclear applications is focused on and reviewed. 

Until computer-aided design programs are freely availabe, together with the necessary data, it would be unwise to rely on a power transmission design that loads the adhesive in shear rather than compression without extensive practical trials (see pp.l6 22 Supplementary role of adhesives in power transmission and p.33 Splines, keys and set screws). 

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