Framework flexibility of ZIF-8 under liquid intrusion: discovering time-dependent mechanical response and structural relaxation
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چکیده
منابع مشابه
Quantifying large effects of framework flexibility on diffusion in MOFs: CH4 and CO2 in ZIF-8.
Breathe in, breathe out: efficient methods are introduced for assessing the role of framework flexibility on molecular diffusion in metal-organic frameworks (MOFs) that does not require defining a classical forcefield for the MOF. These methods combine ab initio MD of the MOF with classical MD simulation of the diffusing molecules. The effects of flexibility are shown to be large for CH(4), but...
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Metal-organic frameworks (MOFs) are emerging material class for the past few years due to its tailorability characteristics for various applications. However, the research and development (R&D) of MOFs is still scarce for fuel cell system. This may be due to the several difficulties faced in selecting a good MOFs-based electrolyte, which consequently affects both proton conduction and methanol ...
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Ultrathin ZIF-8 nanofilms are prepared by facile step-by-step dip coating. A critical withdrawal speed allows for films with a very uniform minimum thickness. The high refractive index of the films denotes the absence of mesopores. The dynamic response of the films to CO2 exposure resembles behaviour observed for non-equilibrium organic polymers.
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1387-1811/$ see front matter 2012 Elsevier Inc. A http://dx.doi.org/10.1016/j.micromeso.2012.03.052 ⇑ Corresponding authors. E-mail addresses: [email protected] (C.W. Jo ch.edu (S. Nair). The effect of typical membrane processing conditions on the structure, interfacial morphology, and gas separation performance of MOF/polymer nanocomposite membranes is investigated. In particular, the ZIF...
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We determine the nonlinear mechanical behavior of a prototypical zeolitic imidazolate framework (ZIF-8) along two modes of mechanical failure in response to tensile and shear forces using first-principles simulations. Our generalized stacking fault energy surface reveals an intrinsic stacking fault of surprisingly low energy comparable to that in copper, though the energy barrier associated wit...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2018
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c8cp00447a