Rapid plant-wide screening of solvents for batch processes

Abstract

The selection of suitable solvents for chemical processes requires the consideration of many kinds of information (molecular, physico-chemical, safety, health, environmental, regulatory). While experimentally-verified data is clearly the most desirable, there may be many situations in which it is neither available nor readily accessible. In these cases, the only recourse is the use of property-estimation models. We describe SMART (Solvent Measurement, Assessment and Revamping Tool), an integrated software system developed in our research group for rapidly 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 estimation of reaction rates in solution, useful for screening solvents to be employed as reaction media.