Abstract
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their structure can undergo changes of large amplitude in response to physical or chemical stimulation. We describe here a toolbox of theoretical approaches, developed in our group and others, to shed light into these materials' properties. We focus on their behavior under mechanical constraints, temperature changes, adsorption of guest molecules, and exposure to light. By means of molecular simulation at varying scale, we can now probe, rationalize and predict the behavior of stimuli-responsive materials, producing a coherent description of soft porous crystals from the unit cell scale all the way to the behavior of the whole crystal. In particular, we have studied the impact of defects in soft porous crystals, and developed a methodology for the study of their disordered phases (presence of correlated disorder, MOF glasses, and liquid MOFs).
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