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Toward Rational Design of Metal–Organic Frameworks for Sensing Applications: Efficient Calculation of Adsorption Characteristics in Zero Loading Regime

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journal contribution
posted on 02.02.2012, 00:00 by Lev Sarkisov
The Henry’s constant of adsorption, differential enthalpy of adsorption, free energy barriers between various compartments of the porous space, and selectivity are important characteristics of a porous material. These characteristics are directly related to the performance of the porous material in a sensing application and can be used as preliminary criteria for computational screening of the candidate porous materials. All these properties are linked to each other through well-established statistical–mechanical relations. In this article we demonstrate that the finely discretized representation of the simulation cell offers a particularly convenient way to exploit these relations, and, for rigid molecules in rigid porous materials, the majority of these characteristics can be calculated from a single simulation run. We apply the methodology to calculate the Henry’s constants and other characteristics for several small organic and aromatic molecules in two metal–organic frameworks, IRMOF-1 and MIL-47­(V). We further provide predictions for TNT adsorption in these structures and discuss the implications of our findings in the context of sensing applications.

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