A Systematic Molecular Design Framework with the Consideration of Competing Solvent Recovery Processes

This Article presents a Computer Aided Molecular Design (CAMD) framework that considers both the solute extraction and the solvent recovery steps simultaneously during the solvent design. The choice of a solvent has a significant role not only on the effectiveness of the process, but also on the safety, health, and environmental impact. In addition, the energy required for solvent regeneration is dependent on both the chosen solvent and its recovery techniques. Therefore, we have incorporated physicochemical property targets, safety, health, and environmental (SHE) aspects and utilities cost needed to recover the solvent during the design stage. Fuzzy Analytic Hierarchy Process (FAHP) weighting approach is applied to assign consistent weights to the multiple objective functions. Through this approach, the designed solvents with favorable functionalities can be recovered through an economically efficient and environment friendly process. The developed methodology is used to design a solvent to be used in palm oil industry for residual oil extraction from palm pressed fiber.