Simulations of Methane Adsorption and Diffusion within Alkoxy-Functionalized IRMOFs Exhibiting Severely Disordered Crystal Structures

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• 作者：Young H. Jhon ; Miyoung Cho ; Hak Rime Jeon ; Ilgeun Park ; Rakwoo Chang ; Jesse L. C. Rowsell ; Jaheon Kim
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：November 8, 2007
• 年：2007
• 卷：111
• 期：44
• 页码：16618 - 16625
• 全文大小：606K
• 年卷期：v.111,no.44(November 8, 2007)
• ISSN：1932-7455

文摘

Ordered structural models of alkoxy-functionalized isoreticular metal-organic frameworks (IRMOFs) wereconstructed by optimizing the symmetry and conformation of their flexible organic moieties. The selection ofthe initial model structures among the many chemically equivalent possibilities was performed by comparingtheir single-point energies using density functional theory (DFT) calculations. From these models, the adsorptionand diffusion of methane within the porous hosts were simulated using grand canonical Monte Carlo (GCMC)computations and molecular dynamics (MD) simulations. The constriction of the pore dimensions byfunctionalization enhances the adsorption of methane at low to moderate pressures (<50 bar at 298 K), limitsthe saturation capacity of the materials, and inhibits adsorbate diffusion. The results obtained by this methodare useful for scrutinizing the utility of functionalized IRMOFs for gas storage or separation applications.