Making waves: Re-envisioning adsorption modeling at a crossroads for embracing advanced adsorbents in next-generation...

Performance evaluation of advanced adsorbents for water treatment critically depends on accurate adsorption modeling. However, the continued application of traditional adsorption models presents significant limitations when confronted with the complexity of modern adsorption systems. These models are rooted in assumptions such as homogeneous surface energy, singular interaction mechanisms, and static adsorption behavior that often produce misleading results, including physically implausible fitting parameters, overestimated adsorption capacities, and flawed mechanistic interpretations. These issues are increasingly pronounced in systems involving precisely engineered adsorbents, structurally diverse pollutants, multi-contaminant matrices, and dynamic operational environments. Rigid adherence to conventional modeling frameworks can obscure the true nature of adsorption phenomena and undermine predictive reliability. These models, largely developed for idealized conditions, struggle to account for multifaceted interfacial chemistries, diverse interactions, and competitive adsorption behaviors. This modeling gap impedes both the mechanistic understanding and the practical optimization of advanced sorbents for reactor-scale applications. In this article, we critically assess the limitations of conventional models in light of the physicochemical complexity of emerging systems. We highlight the need for a paradigm shift in model development, emphasizing the integration of multi-scale approaches, data-driven tools, and hybrid theoretical frameworks. By rethinking adsorption modeling strategies, we can better harness the capabilities of next-generation sorbents and advance their implementation in real-world water treatment scenarios.