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Breathing transitions represent recently discovered adsorption-inducedstructural transformations between large-pore and narrow-pore conformations inbistable metal-organic frameworks, such as MIL-53. We present a multiscalephysical mechanism of the dynamics of breathing transitions. We show that dueto interplay between host framework elasticity and guest molecule adsorption,these transformations on the crystal level occur via layer-by-layer shear. Weconstruct a simple Hamiltonian that describes the physics of host-host andhost-guest interactions on the level of unit cells and reduces to one effectivedimension due to the long-range elastic cell-cell interactions. We then usethis Hamiltonian in Monte Carlo simulations of adsorption-desorption cycles tostudy how the behavior of unit cells is linked to the transition mechanism atthe crystal level through three key physical parameters: the transition energybarrier, the cell-cell elastic coupling, and the system size.

Understanding Adsorption-Induced Structural Transitions in Metal-Organic Frameworks: From the Unit Cell to the Crystal