Optimizing Carbon Capture Efficiency: Knowledge Extraction from Process Simulations of Post-Combustion Amine Scrubbing

Post-combustion amine scrubbing using monoethanolamine (MEA) remains a leading carbon capture technology, yet its deployment is constrained by high regeneration energy requirements and the computational expense of rigorous process simulation. This study presents an integrated framework coupling high-fidelity rate-based process simulation with explainable machine learning to systematically characterize a ten-dimensional operating space for MEA-based CO2 absorption. Latin hypercube sampling generated 10,000 steady-state cases, and five regression architectures were benchmarked under identical protocols. A neural network achieved the highest accuracy (R2 = 0.9729, RMSE = 1.43%), while XGBoost was selected as the operational surrogate due to its robust computational efficiency (1.5 ms inference latency) and native compatibility with exact Shapley value decomposition. SHAP analysis identified liquid-to-gas ratio as the dominant efficiency determinant, contributing 46.6% of total predictive importance, followed by inlet temperature and MEA concentration, with these three parameters collectively explaining 85% of efficiency variation and establishing a compact control hierarchy suitable for reduced-order control architectures. Bivariate interaction analysis located a high-efficiency operating region, while sensitivity analysis confirmed the strong influence of inlet temperature across the operating envelope. Pareto optimization via NSGA-II generated tiered operational guidelines spanning the 85% to 98% capture efficiency range, quantifying a 39% specific regeneration duty penalty (3.1 to 4.3 MJ/kg CO2) for pursuing maximum versus baseline capture targets. The framework demonstrates how explainable machine learning converts opaque process simulations into actionable engineering knowledge, providing a transparent and computationally efficient basis for design optimization and digital twin deployment in post-combustion carbon capture systems.