Structural characteristics and transport behavior of triptycene-based PIMs membranes: A combination study using ab initio calculation and molecular simulations

Chen, Yirui; Chen, Liang-Hsun; Chang, Kai-Shiun; Chen, Tzu-Hao; Lin, Yi‐Feng; Tung, Kuo‐Lun

doi:10.1016/j.memsci.2016.04.063

Cited by 40 publications

(21 citation statements)

References 64 publications

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“…The dihedral angle profiles of the polymer chain segments were employed to analyze the mobility of linking groups in 2,7-CPPI and 2,7-CPI, as shown in Figure 11 . Compared to 2,7-CPPI, the dihedral angle peaks of the 2,7-CPI were relatively higher and narrower, demonstrating that the rotational freedoms of imide rings and carbazoles along the axis of C‒N bond were restricted [ 47 ]. This was a reason for the lower chains mobility of 2,7-CPI.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

confidence: 99%

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

et al. 2020

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“…The blue region is the section of the free space cut by the cell surface, while the grey part is the outer wall of the free space. Large and continuous cavities were apparent in the amorphous cell, consistent with the loose structure of the polymer …”

Section: Resultsmentioning

confidence: 99%

“…Large and continuous cavities were apparent in the amorphous cell, consistent with the loose structure of the polymer. 28…”

Section: Fractional Free Volume Of Polymersmentioning

confidence: 99%

Synthesised spirobichroman‐based polyimide functionalized by pyridine: Effects of substituent position on gas separation and thermal properties

et al. 2019

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Summary Spirobichroman‐based polymers have garnered considerable attention as promising gas separation membrane materials. Herein, two spirobichroman‐based diamines were synthesised using a pyridine heterocyclic ring with methyl substituents at different positions. The diamines were reacted with 4,4′‐(hexafluoroisopropylidene)diphthalic anhydride (6FDA) and bis‐(3‐phthalyl anhydride) ether (ODPA) to achieve four polyimides functionalised by pyridine. The polymers performances were characterised by experimentally and molecular dynamics simulations. They showed high molecular weights of Mn = 9.4 to 14.0 × 104, excellent thermal stability, good solubility in a series of common organic solvents, and easy processability to form membranes. The membrane showed high gas pair selectivities of αCO2/CH4>30 and αCO2/N2>24, which were attributed to turnstile‐like rotary motions of the methyl and basic group of pyridine. The gas permeability results suggested that the substituents position of the methyl has little effect on the rigid molecular chain, unlike the densely packed flexible molecules chains.

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“…In the past 5 years, design and development of triptycene based polymers have gained a momentum due to several favorable properties of triptycene containing polymers . Triptycene derivatives bearing three aromatic rings fused in a bicyclic ring, have become attractive monomers in polymer synthesis because of their unique rigid three‐dimensional (3D) molecular geometry.…”

Section: Introductionmentioning

confidence: 99%

Design and synthesis of triptycene based fluorescent polymer with pendent triazole: Effect of functionality on host–guest interaction

Mondal

Jana

Bera

et al. 2017

J. Polym. Sci. Part A: Polym. Chem.

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Fluorescent materials have emerged as one of the promising candidates for chemical sensing due to their high sensitivity towards analytes that are relatively electron deficient such as nitroaromatics (NACs). Herein, four new 1,2,3‐triazole functionalized dibromo monomers (2‐5) have been synthesized. These dibromo monomers (2‐5) have been subsequently polymerized with 2,6‐diethynyltriptycene (DET) to yield four new ethynyl linked polymers (P2‐P5) with 1,2,3‐triazole pendent. These polymers are organosoluble, amorphous in nature and have high thermal stability [Td > 289 °C and high char yield (>73%) at 800 °C]. Interestingly these new polymers (P2‐P5) are highly fluorescent in solution (Φ = 0.37–0.43 in DCM) relative to the polymer (P1) that does not have the 1,2,3‐triazole motif as a pendent. The host–guest interaction between these polymers (P1‐P5) and electron deficient molecules (PA and C60) has been investigated. The Stern–Volmer quenching constant (KSV) data suggest that the interaction of picric acid and polymers increases significantly in presence of 1,2,3‐triazole linked pendent group whereas in case of C60, the KSV value decrease considerably in presence of 1,2,3‐triazole linked pendent. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 3725–3735

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Structural characteristics and transport behavior of triptycene-based PIMs membranes: A combination study using ab initio calculation and molecular simulations

Cited by 40 publications

References 64 publications

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

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

Synthesised spirobichroman‐based polyimide functionalized by pyridine: Effects of substituent position on gas separation and thermal properties

Design and synthesis of triptycene based fluorescent polymer with pendent triazole: Effect of functionality on host–guest interaction

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