Kinetics of Ionic Liquids Synthesis: Design of Experiment and Process Optimization
The global target to develop environmentally friendly industrial processes is highly desired for the sustainable development of our society. Ionic liquids (ILs) are one of the potential classes of materials, which can help to achieve this target. They are considered as promising substituents of widely applied volatile organic solvents with an improved recycling ability. To make ILs a much more attractive alternative, their price needs to be reduced and an environmentally friendly route of synthesis has to be selected. This is possible if various routes of ILs synthesis are optimized for industrial large-scale applications. However, using the classical approach for optimization of an industrial process involving new compounds requires extensive experimental data on it. The measurements require considerable time, resources, and human expertise making the process optimization a quite challenging task.
In this project, an approach allowing one to minimize time and resource investment for the optimization of new processes will be developed at the example of imidazolium-based IL synthesis. Reliable computational methods of quantum chemistry, statistical thermodynamics, and predictive thermodynamic models will be employed to obtain kinetic data for design and planning of the experiment. Subsequently, optimally designed experiments will be conducted focusing on the particular aspects of the halide-based and the halide-free ILs synthesis. This step will serve as an improvement of the theoretical kinetic model. Finally, we will optimize the process of the imidazolium-based IL synthesis for both synthetic routes. Various reactor types will be considered to estimate the potential for large-scale production and price lowering. This project will advance to promote the theoretical and computational methods as an essential step in the design of experiment and process optimization.