The group is also attempting to develop a computational scheme for rational solvent design to select the optimal solvent (or design a new solvent) for the extraction of a pharmaceutical intermediate synthesized using a biotransformation process. An additional step, whereby the cost-effective molecular simulation approach (the accuracy of this approach is limited only by that of the force field employed to model the interactions in the molecule) is used to verify the trends in the computer-aided
molecular design results; has been introduced in the computational scheme. The molecular simulation techniques also allow us to gain molecular insights into the solvent extraction process.
In this project, we will attempt to predict the VLE data for pure component monomers and their mixtures with different reactants/products at the operating conditions of the process equipment. This data, necessary for the design and optimization of process equipment, is generally not available or only very limited data is available in literature. We are presently focusing our research on the polyethylene polymerization system.
Simulation of solids provide an unique challenge because of the high densities involved which preclude use of any of the well established insertion/deletion methods used in the fluid phases. This provides an opportunity for the development of new methods to successfully measure the free energy of the solids and to improve the efficiency of the techniques used. Molecular simulation techniques are applied to determine the solubility diagrams for solid solutions, such as ternary and quaternary compound semiconductor alloys, and also to predict the structural properties, local composition and thermophysical properties of the above mentioned alloys.