Molecular design of solvents

Table 3.1 can be used to classify the solvents. These properties can lead to understanding of various physical phenomenon (Chiou and Kile, 1994). They can be used in selecting potential solvent alternatives. This is carried out, for example, through a group contribution molecular design of solvents (MOLDES) approach in molecular modeling (Pretel et al., 1994). 

For example, the search for potential solvents for liquid extraction and extractive distillation is carried out through a group contribution molecular design of solvents (MOLDES) approach (Pretel et ak, 1994). 

Gani, R., and Brignole, E. A., Molecular design of solvents for liquid extraction based on UNIFAC. Fluid Phase Equilib. 13, 331-340 (1983). 

Based on the molecular design of precursor metal complexes, the solvent-free controlled thermolysis of metal complexes may cause the thermal reduction and simultaneous attachment of organic moiety on the growing metal nuclei and give us a solution of the defects of ordinary... 

As computers become more pervasive and increasingly powerful, specialized programs and databases are being developed to assist in a wide variety of research efforts. This is true in the search for solvent alternatives, and in this section we review the application of computers to solvent substitution studies and cover computer-aided molecular design of new solvents, methods developed for the prediction of physical properties, methods for predicting less precise chemical characteristics such as toxicity and carcinogenicity, and computer-aided design of alternative synthetic pathways. 

It is important for the molecular design of a superior barrier materials to take into account the balance and distribution of hydrophilic and hydrophobic microdomains as well as the stiffness and flexibility of a macromolecule, in order to place the subject on the fundamental understanding of the interactions among solvents, solutes, and macromolecules. 

UV-visible, fluorescence, and IR spectroscopy have been used to characterize the solvent strength of pure and mixed supercritical fluid solvents, and to study solute-solvent interactions. The use of spectroscopic probes for the determination of clustering of pure and binary supercritical fluids about solutes is discussed. Spectroscopic studies of solvent strength and solute-solvent interactions are valuable for the development of molecular thermodynamic theory, engineering models, and for the molecular design of separation and reaction processes. 

Inoue, Y. Ouchi. M. Hososyama, K. Hakushi. T. Liu, Y. Takeda. Y. Molecular design of crown ethers. Part 8. Substitution and lariat effect upon cation complexation with 1,4,7,10,13-pentaoxacyclohexadecane (16-crown-5) derivatives in solvent extraction and in homogeneous solution. J. Chem. Soc.. Dalton Trans. 1991. 1291-1293. 

Historically, solvents have been designed to maximize technical performance and minimize cost. To achieve a high efficacy of function, molecular properties of solvents e.g. polarity, solubility, viseosity, vapour pressure, density and... 

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