Molecular engineering for the improvements of reformulated gasoline technology

Both heuristic and computational approaches have been applied on molecular sieve formulations, based on the optimum metal loading of a metal/zeolite catalyst, on the development of a stable nitrile adsorbent from diene containing feeds, on improving the sulfur tolerance of the trifunctional etherification catalysts, and for the simultaneous hydrogenation of nitriles and dienes upstream of the etherification reactor. The experimental and computational results are considered to establish the potentialities of molecular engineering in catalyst design. The computational design of catalysts cannot be, by now, free of the heuristic input, specifically due to the absence of a complete theoretical basis for catalysis. Heuristic modeling and non-numerical computing are to be considered as an important and critical part of the overall catalyst design and invention endeavor. The assistance provided by the computing techniques demonstrates the importance of these assets in industrial research and development.