Stimulus-responsive adsorption in adaptive nanoporous materials: A computational perspective

Responsive nanoporous materials exhibit adsorption properties that can be significantly modulated by external stimuli such as electric or magnetic fields, light irradiation, and mechanical stress. In flexible porous systems, including polymers, Metal Organic Frameworks, Covalent Organic Frameworks, and porous liquids, these perturbations modify the framework structure and host-guest interactions, enabling reversible control of adsorption capacity, hysteresis, metastable states, and transport pathways beyond conventional equilibrium descriptions. Understanding the microscopic mechanisms governing these phenomena is therefore essential for rationally controlling adsorption properties and designing next-generation responsive porous materials. In this Review, we discuss recent advances in molecular simulation methods for investigating adsorption under external stimuli. Particular attention is devoted to statistical–mechanical frameworks as well as computational approaches combining Monte Carlo simulations, molecular dynamics and field-coupled models. Finally, we highlight current challenges and perspectives, including the development of machine-learning and reactive force fields for describing complex host-guest interactions and stimulus-induced structural transformations.