Abstract
MOST BENCH CHEMISTS WOULD have a difficult time stepping out of the lab and into a pilot plant or full-scale production facility and starting to work on scaling up reactions. But thanks to a new computer simulation program called REACTR, that transition may become just a bit easier. REACTR was developed by organic chemist Thomas R. Kowar of pharmaceutical company Pharmacia by assembling and integrating basic kinetic and thermodynamic equations. Given an initial set of variables, the program can provide a quantitative estimate of reaction composition and reaction temperature as a function of time [ Org. Process Res. Dev. , 5 , 393(2001)]. I wanted to enhance the effectiveness of process development by providing a tool for organic chemists to aid their understanding of chemical engineering as it relates to the scale-up of a chemical reaction, Kowar points out. The work to develop REACTR began several years ago when Kowar became interested in computer programming. At about the ...
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