Computer-aided solvent selection

Table 1.2 Rules used in computer-aided solvent selection for organic reactions.

Odele, O., and Macchietto, S. (1993). Computer aided molecular design A novel method for optimal solvent selection. Fluid Phase Equilibria, 82,47-54. 

This type of solvent selection problem can be formulated and solved as a Computer Aided Molecular Design (CAMD) problem [22], Application of this method for solvent selection and design is highlighted in chapter 14 and is not discussed in detail in this chapter. The ProCAMD software [23], which is based on a hybrid CAMD method can be used to solve solvent selection problems of this type. 

Another important applications of MINLP models have recently been reported for (i) the computer-aided molecular design aspects of selecting the best solvents (Odele and Macchietto, 1993) and (ii) the interaction of design and control of chemical processes (Luyben and Floudas (1994a), Luyben and Floudas (1994b)). 

Computer-Aided Molecular Design (CAMD) CAMD was developed by the Department of Chemical Engineering s Computer-Aided Process Engineering Centre at the Technical University of Denmark. CAMD can be used to select and design new solvents based on fliermodynamic properties. It contains a database wifli ftiousands of chemicals which can be accessed to select the desired chemical. If the chemical does not exist, CAMD uses computational chemistry to build the chemical configuration of flic new chemical. ... 

In principle, aU these aspects related with the solvent selection will have an impact on the outcome of the LCA metrics of the various alternatives. Fig. 13.2 presents a generic flowsheet for the solvent-based postcombustion CO2 capture processes, illustrating also the main concerns from an LCA point of view. If the LCA scope is to screen solvents for postcombustion CO2 capture without performing process simulations (i.e., in a very early phase of process design, where perhaps the number of solvent molecules to be screened is immense, for instance, in computer-aided molecular design [CAMD] of solvent molecules [68]), the potential solvents should be characterized based on properties that would indicate their expected performance in the capture process (e.g., the standard flowsheet of Fig. 13.2). These properties can be thermodynamic in nature (e.g., solubility parameters between CO2 and the solvent, solvent heat of vaporization. 

Nurok has described systematic methods for the computer aided optimization of 2-D separations (149). De Spiegeleer et al. reported a strategy for selection of solvent systems for 2-D HPTLC separations based on absolute values of the correlation matrix elements, and illustrated the applicability to 14 local anesthetics (150). 

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