Rapid plant-wide screening of solvents for batch processes

Ajay Modi, João Paulo Aumond, Michael Mavrovouniotis, George Stephanopoulos

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)S375-S380
JournalComputers and Chemical Engineering
Issue numberSUPPL.1
StatePublished - 1996
Externally publishedYes


  • Batch process design
  • Batch process scale-up
  • Conjugation-based techniques
  • Environmental assessment
  • Group-contribution techniques
  • Pollution prevention
  • Solvent selection

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications


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