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- aggregation classification "A1".
- aggregation creator B675120.
- aggregation creator person.
- aggregation creator person.
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- aggregation creator person.
- aggregation creator person.
- aggregation date "2013".
- aggregation format "application/pdf".
- aggregation hasFormat 4105172.bibtex.
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- aggregation isPartOf urn:issn:1932-7447.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53".
- aggregation abstract "When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters drastically while retaining its crystallinity. A first approach to the thermodynamic analysis of this "framework breathing" consists of comparing the osmotic potential in two distinct shapes only (large-pore and narrow-pore). In this paper, we propose a generic parametrized free energy model including three contributions: host free energy, guest-guest interactions, and host-guest interaction. Free energy landscapes may now be constructed scanning all shapes and any adsorbed amount of guest molecules. This allows us to determine which shapes are the most stable states for arbitrary combinations of experimental control parameters, such as the adsorbing gas chemical potential, the external pressure, and the temperature. The new model correctly reproduces the structural transitions along the CO2 and CH4 isotherms. Moreover, our model successfully explains the adsorption versus desorption hysteresis as a consequence of the creation, stabilization, destabilization, and disappearance of a second free energy minimum under the assumptions of a first-order phase transition and collective behavior. Our general thermodynamic description allows us to decouple the gas chemical potential mu and mechanical pressure P as two independent thermodynamic variables and predict the complete (mu, P) phase diagram for CO2 adsorption in MIL-53(Cr). The free energy model proposed here is an important step toward a general thermodynamics description of flexible metal-organic frameworks.".
- aggregation authorList BK1037117.
- aggregation endPage "11554".
- aggregation issue "22".
- aggregation startPage "11540".
- aggregation volume "117".
- aggregation aggregates 4105183.
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- aggregation similarTo jp311601q.
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