TY - JOUR
T1 - Rapid plant-wide screening of solvents for batch processes
AU - Modi, Ajay
AU - Aumond, João Paulo
AU - Mavrovouniotis, Michael
AU - Stephanopoulos, George
N1 - Funding Information: 5. Acknowledgnent We gratefully acknowledge financial support of this work by the Emissions Reduction Research Center at the New Jersey Institute of Technology.
PY - 1996
Y1 - 1996
N2 - 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.
AB - 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.
KW - Batch process design
KW - Batch process scale-up
KW - Conjugation-based techniques
KW - Environmental assessment
KW - Group-contribution techniques
KW - Pollution prevention
KW - Solvent selection
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U2 - 10.1016/0098-1354(96)00073-7
DO - 10.1016/0098-1354(96)00073-7
M3 - Article
SN - 0098-1354
VL - 20
SP - S375-S380
JO - Computers and Chemical Engineering
JF - Computers and Chemical Engineering
IS - SUPPL.1
ER -