Reasoning-agent-driven process simulation, optimization, carbon accounting and decarbonization of distillation.

Distillation is the most energy-consuming unit operation of the chemical industry, however, its decarbonization strategy necessitates laborious manual process simulation, optimization and carbon emission accounting. Here we established a reasoning agent consisting of a large language model (LLM) and an extensive tool set to automate learning material collection, process simulation, optimization and carbon emission accounting of a representative methanol and ethanol distillation case study. Then the agent automatically constructed a heat pump-assisted distillation process to save energy. The impact of three energy supply scenarios on the carbon emissions of distillation, namely, coal, natural gas and renewables, was evaluated. Combining the heat pump-assisted process and renewables could substantially reduce the carbon emission by 98% compared with the coal-based traditional distillation process. This study explored using reasoning agents to automate carbon emission and decarbonization intervention quantification, and facilitated high-resolution carbon emission models of the industry.