We conduct grand canonical Monte Carlo simulations and free energy analysis for a gate adsorption phenomenon, which is experimentally observed in flexible frameworks of porous coordination polymers. Our calculations demonstrate that the stabilization provided by the guest adsorption drives the structural transition, surmounting the energy cost in creating the adsorption space due to the movement of the host framework. Furthermore, the existence of an energy barrier between two local minima in the free-energy landscape is found to result in hysteretic adsorption.
No takes yet. Share an insight, caveat, or question.
Watanabe et al. (2009) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: