Optimization and Analysis of Chemical Synthesis Routes for the Production of Biofuels

In this work we extend a recently proposed method to concurrently select biofuel blends which satisfy ASTM standards and their optimal synthesis routes by using thermochemistry based post-processing analysis to compare these routes. Gas phase thermochemistry, estimated from group additivity, was used to calculate the equilibrium extent of reaction for each synthesis step. Situations of reaction, phase, and site coupling were subsequently identified to overcome equilibrium limited steps and reduce the number of reaction systems required. This method can aid process designers in screening and ranking large numbers of potential biofuel candidates and synthesis routes simultaneously from an energetic, thermochemical, economic, or kinetic standpoint.