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MOLECULAR THERMODYNAMICS IN THE DESIGN OF SUBSTITUTE SOLVENTS
Citation:
Zhao**, R AND H C. Cabezas*. MOLECULAR THERMODYNAMICS IN THE DESIGN OF SUBSTITUTE SOLVENTS. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. American Chemical Society, Washington, DC, 37(8):3268-3280, (1998).
Impact/Purpose:
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Description:
The use of physical properties and fluid behavior from molecular thermodynamics can lead to better decision making in the design of substitute solvents and can greatly reduce the expense and time required to find substitutes compared to designing solvents by experiment. this paper systematically discusses the static and dynamic properties and the fluid behavior which are important for designing solvent substitutes. For each property, it discusses the rationale for using the property, the current level of understanding from molecular thermodynamics, the general methodology for estimating the property for single chemicals and suggested methods for liquid mixtures. In addition to bulk physical solvent properties such as viscosity, other solution properties such as activity coefficients are also important for designing solvent substitutes. The use of limiting or infinite dilution activity coefficients in the context of solvent design is discussed. Lastly, other requirements such as solvent safety properties like flash point and solvent phase and chemical stability are fully discussed.
