Effective diffusion coefficient determination within cylindrical granules of adsorbents using a direct simulation method

Rong, Zimei; Terzyk, Artur P.; Gauden, Piotr A.; Vadgama, Pankaj

doi:10.1016/j.jcis.2007.04.070

Cited by 6 publications

(2 citation statements)

References 23 publications

(33 reference statements)

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“…MOF-177 could be classified in group B since it has a P size of 10.8 Å and V p of 1.55 cm 3 /g . Although it seems that the desirable pore diameter should be smaller than 18 Å, it is not always necessary to design narrow pore materials, because large Q st values could have a negative impact on both heat management and diffusion rate in practical use . In this sense, we believe that COF-102 and COF-103 having reasonable pore diameters and their Q st values place them are among the promising materials.…”

Section: Resultsmentioning

confidence: 99%

“…40 Although it seems that the desirable pore diameter should be smaller than 18 Å, it is not always necessary to design narrow pore materials, because large Q st values could have a negative impact on both heat management and diffusion rate in practical use. 46 In this sense, we believe that COF-102 and COF-103 having reasonable pore diameters and their Q st values place them are among the promising materials. From the relation of Q st with V p we can find that the best materials for methane adsorption (COF-102, COF-103, and MOF-177) are found at around 1.53 cm 3 /g and 10.6 kJ/mol, suggesting a maximum value of performance for these connectivities and chemical composition (Figure 8b).…”

Section: Adsorption Mechanism Of Methane In Cofsmentioning

confidence: 95%

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Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment

et al. 2010

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We determined the methane (CH 4 ) uptake (at 298 K and 1 to 100 bar pressure) for a variety of covalent organic frameworks (COFs), including both two-dimensional (COF-1, COF-5, COF-6, COF-8, and COF-10) and three-dimensional (COF-102, COF-103, COF-105, and COF-108) systems. For all COFs, the CH 4 uptake was predicted from grand canonical Monte Carlo (GCMC) simulations based on force fields (FF) developed to fit accurate quantum mechanics (QM) [second order Møller-Plesset (MP2) perturbation theory using doubly polarized quadruple-ζ (QZVPP) basis sets]. This FF was validated by comparison with the equation of state for CH 4 and by comparison with the experimental uptake isotherms at 298 K (reported here for COF-5 and COF-8), which agrees well (within 2% for 1-100 bar) with the GCMC simulations. From our simulations we have been able to observe, for the first time, multilayer formation coexisting with a pore filling mechanism. The best COF in terms of total volume of CH 4 per unit volume COF absorbent is COF-1, which can store 195 v/v at 298 K and 30 bar, exceeding the U.S. Department of Energy target for CH 4 storage of 180 v/v at 298 K and 35 bar. The best COFs on a delivery amount basis (volume adsorbed from 5 to 100 bar) are COF-102 and COF-103 with values of 230 and 234 v(STP: 298 K, 1.01 bar)/v, respectively, making these promising materials for practical methane storage.

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Section: Resultsmentioning

confidence: 99%

Section: Adsorption Mechanism Of Methane In Cofsmentioning

confidence: 95%