Institution: University of Connecticut Proposal Number: 0109928
To address the issue of solvent identification and/or replacement in the chemical process industries, the PI plans to systematize solvent design using a computer aided product design (CAPD) approach. CAPD can be used either by considering the compound in isolation (e.g., via overall property matching) or by considering the compound and its interaction with a system (e.g., if it is to be used in an absorption process). For the former, the designer characterizes the desirable and undesirable properties of a solvent that needs to be replaced for some reason (e.g., environmental regulations). Other solvents are screened which match the desirable properties and at the same time have minimal undesirable properties. For example, normal-methylpyrrolidone (NMP) is used by industry as a paint-stripping solvent. Current OSHA regulations require the solvent to have a flash point greater than 210oF -- but the flash point of NMP is 190oF. Hence another solvent needs to be used with the same physico-chemical properties of NMP but with a higher flash point.
The overall purpose of the project is to develop a unified framework combining databases, mathematical programming models and heuristics for reactive and nonreactive solvent design, and to do this and look for a proper fit for a particular solvent using computational chemistry. The PI plans to incorporate uncertainty analysis as part of the design.
