Model for predicting adsorption isotherms and the kinetics of adsorption via steepest-entropy-ascent quantum thermodynamics

This work outlines the foundations for conducting a first-principle study of the adsorption process using the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework, a method capable of predicting the unique non-equilibrium path a system follows from an initial state to stable equilibrium. To account for multi-component adsorption, the SEAQT framework integrates the particle number operator for each adsorbed species directly into its equation of motion. The framework is a unified approach for describing both adsorption kinetics and equilibrium isotherms. At equilibrium, it aligns well with classical isotherm models, while out of equilibrium, it provides a consistent description of adsorption kinetics in terms of grand potentials. The theoretical predictions are validated through initial comparisons with experimental data from the literature and show good agreement. Furthermore, the SEAQT framework achieves this without requiring a priori knowledge of specific adsorption mechanisms. Additionally, it reveals the relationship between intensive thermodynamic properties during kinetic change to out-of-equilibrium fluctuations, underscoring the relevance of non-equilibrium thermodynamics to measurable physical quantities. : .