Petroleum coke quality strongly influences refinery economics and downstream energy use, yet real-time control is constrained by slow quality assays and a 24–48 h lag in laboratory results. This study introduces a physics-informed combinatorial digital twin for value-optimized coking, aimed at improving energy efficiency and environmental performance through adaptive quality forecasting. The approach builds a modular library of 32 candidate equations grouped into eight quality parameters and links them via cross-parameter dependencies. A two-level optimization scheme is applied: a genetic algorithm selects the best model combination, while a secondary loop tunes parameters under a multi-objective fitness function balancing accuracy, interpretability, and computational cost. Validation on five clustered operating regimes (industrial patterns augmented with noise-perturbed synthetic data) shows that optimal model ensembles outperform single best models, achieving typical cluster errors of ~7–13% NMAE. The developed digital twin framework enables accurate prediction of coke quality parameters that are critical for its energy applications, such as volatile matter and sulfur content, which serve as direct proxies for estimating the net calorific value and environmental footprint of coke as a fuel.

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