RAPID PLANT-WIDE SCREENING OF SOLVENTS FOR BATCH PROCESSES

The selection of suitable solvents for chemical processes requires the consideration of many kinds of information (molecular, physico-chemic al, safety, health, environmental, regulatory). While experimentally-v erified data is clearly the most desirable, there may be many situatio ns in which it is neither available nor readily accessible. In these c ases, the only recourse is the use of property-estimation models. We d escribe SMART (Solvent Measurement, Assessment and Revamping Tool), an integrated software system developed in our research group for rapidl y identifying and assessing solvents for batch processes, that employs both empirical data and property-estimation methods. With respect to the latter, we also introduce a new conjugation-based method for the e stimation of reaction rates in solution, useful for screening solvents to be employed as reaction media.