A Customizable Life Cycle Inventory Generator for Organic Chemicals

Life cycle inventory data on organic chemicals represents <1% of the chemicals in production globally. Using outputs from thousands of chemical process simulation runs (ASPEN Plus), we have developed a prototype chemical life cycle inventory data generator. The tool requires a small number of inputs, including molar weight of reactants and products, enthalpy change, reaction rate, production scale, and required solvent recovery rate, and outputs a unit process inventory covering chemical, energy, water, and infrastructure inputs. Several representative reactions have been used to build the tool from major reaction classes, including oxidation of cumene to phenol, hydrolysis and condensation reactions, halogenation of ethylene, and elimination of cyclohexanol to cyclohexene. The Sensitivity tool in ASPEN Plus was used to vary reaction and configuration parameters individually and combinatorially. Multiple regression analyses were used to determine coefficients for prediction of energy use from reaction conditions and associated error terms.