Zeolite microporosity studied by molecular simulation

Ban, Shuai; Vlugt, Thijs J. H.

doi:10.1080/08927020802660614

Cited by 24 publications

(16 citation statements)

References 62 publications

(58 reference statements)

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“…Employing reactive force fields that consider the bond formation, such as Tersoff's potential, is not feasible for our large carbon system, and therefore is beyond the scope of our work. The pore size distribution of the carbon particles is calculated by using the simulation code developed by Ban and Vlugt that has already shown the success in characterizing the microporosity of zeolites [20,21].…”

Section: Simulation Methods Of Carbon Oxidationmentioning

confidence: 99%

A molecular simulation study of Pt stability on oxidized carbon nanoparticles

Ban

Malek

Huang

2013

Journal of Power Sources

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Section: Simulation Methods Of Carbon Oxidationmentioning

confidence: 99%

A molecular simulation study of Pt stability on oxidized carbon nanoparticles

Ban

Malek

Huang

2013

Journal of Power Sources

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“…The center of the central hexagonal ring is used to calculate the interlayer spacings of shell units. The algorithm developed by Ban et al is employed to calculate PSD of carbon particles since this method has already shown the success in characterizing the microporosity of zeolites [48].…”

Section: Simulation Methodsmentioning

confidence: 99%

A molecular model for carbon black primary particles with internal nanoporosity

Ban

Malek

Huang

et al. 2011

Carbon

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“…The free volume was determined by a grid scanning method using the Connolly task. The void distribution was estimated by a method previously used for micro-crystalline materials [ 28 , 29 ]. Specifically, the simulation cell was divided into three-dimensional fine grids with a size of approximately 0.25 Å.…”

Section: Methodsmentioning

confidence: 99%

High-Barrier Polyimide Containing Carbazole Moiety: Synthesis, Gas Barrier Properties, and Molecular Simulations

et al. 2020

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A high-barrier polyimide (2,7-CPI) was synthesized through the polymerization of pyromellitic dianhydride (PMDA) and a novel diamine (2,7-CDA) containing carbazole moiety. The synthesized diamine and polyimide were fully characterized by elemental analyses, FTIR and NMR. The 2,7-CPI displays very attractive barrier performances, with oxygen transmission rate (OTR) and water vapor transmission rate (WVTR) low to 0.14 cm3·m−2·day−1 and 0.05 g·m−2·day−1, respectively. Meanwhile, 2,7-CPI also exhibits exceptional thermal stability with a glass transition temperature (Tg) of 467 °C, 5% weight-loss temperature (Td5%) of 550 °C under N2 and coefficient of thermal expansion (CTE) of 3.4 ppm/K. The barrier performances of 2,7-CPI are compared with those of a structural analogue (2,7-CPPI) and a typical polyimide (Kapton). Their barrier performances with respect to microstructure were investigated by molecular simulations, wide angle X-ray diffraction (WAXD), and positron annihilation lifetime spectroscopy (PALS). The results show that 2,7-CPI possesses better coplanar structure and more number of intermolecular hydrogen bonds among the three PIs, which result in tight chain packing and thereby high crystallinity, low free volume, and decreased chains mobility. That is, the high crystallinity and low free volume of 2,7-CPI reduce the diffusion and solubility of gases. Meanwhile, the poor chains mobility further decreases the gases diffusion. The reduced diffusion and solubility of gases consequently promote the improvement of barrier properties for 2,7-CPI. The polyimide has a wide application prospect in the field of flexible electronic packaging industries.

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Zeolite microporosity studied by molecular simulation

Cited by 24 publications

References 62 publications

A molecular simulation study of Pt stability on oxidized carbon nanoparticles

A molecular simulation study of Pt stability on oxidized carbon nanoparticles

A molecular model for carbon black primary particles with internal nanoporosity

High-Barrier Polyimide Containing Carbazole Moiety: Synthesis, Gas Barrier Properties, and Molecular Simulations

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