PSE For Solvent Applications: A Generic Computer-aided Solvent Selection and Design Framework

Solvents are widely used across a number of industries in many applications such as separation agents, reaction mediums, cleaning agents and product carriers. Selection of optimal solvents in these applications is mostly based on previous experiences and experimental trial and error. A process system engineering view that emphasizes a systematic and generic solution framework to solvent selection problems is presented.

The framework integrates different methods and tools to manage the complexity and solve a wide range of problems in efficient and flexible manner. Its software implementation, SolventPro, features a set of problem specific templates for various solvent related problems such as, solvents for organic synthesis, solvent-based separations (vapour-liquid, liquid-liquid, solid-liquid equilibrium systems), solvents for phase transfer catalysis reactions, solvents for pharmaceutical industry (API solubility), solvents i! ! n formulations and as cleaning agents.

The template is expected to guide the average user through the essential and desirable steps in solvent selection and design. The expert may also use the general interface and create their own template for the types of solvent related problems they usually solve. The solvents database currently contains information about more than 1000 organic solvents and their properties -including environmental and transportation - and about 1000 ionic liquids useful for extraction-based separation processes.

Property models library include group contributionplus models for pure component and mixture property predictions that allow the selection and design of innovative solvent based processes and products. The application of the framework is highlighted with a number of solvent selection problems from industry.