Publications by authors named "Sylvie Neyertz"

Article Synopsis
  • Two generic force fields were enhanced with partial charges to create all-atom empirical potentials for studying the crystal structures of organic phloroglucinol (Phg) and inorganic hexachlorocyclotriphosphazene (HCCP) at various temperatures.
  • HCCP-Phg network polymers might be useful as hydrogen barrier layers for automotive hydrogen storage, but effective modeling requires accurate representation of these molecules in their dense phases.
  • Molecular dynamics simulations showed that both force fields accurately maintained the crystal structures, with Phg stabilized by hydrogen bonds and HCCP by van der Waals forces, and performed well under constant pressure, correlating with experimental crystallographic data.
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Fluorinated polyimides incorporated with triptycene units have gained growing attention over the last decade since they present potentially interesting selectivities and a higher free volume with respect to their triptycene-free counterparts. This work examines the transport of single-gas and mixed-gas N and CH in the triptycene-based 6FDA-BAPT homopolyimide and in a block 15,000 g mol/15,000 g mol 6FDA-mPDA/BAPT copolyimide by using molecular dynamics (MD) simulations. The void-space analyses reveal that, while the free volume consists of small-to-medium holes in the 6FDA-BAPT homopolyimide, there are more medium-to-large holes in the 6FDA-mPDA/BAPT copolyimide.

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This work compares eight classical H molecular models in the gas phase taken from the existing literature. All models are based on Lennard-Jones (LJ) 12-6 terms for the van der Waals interactions and hence easier to transfer to multiphase molecular simulations than more sophisticated potentials. The H potentials tested include one-site, two-site, three-site, and five-site models, with the sites being either the H atoms, the center-of-mass of the H molecule, or massless sites.

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High-performance polymers with polybenzoxazole (PBO) structures, formed thermal rearrangement (TR) of aromatic polyimide precursors, have been developed for gas separation applications. The present work compares the transport of N and CH in a 6FDA-bisAPAF polyimide precursor and in its TR-PBO derivative using molecular dynamics (MD) simulations. The modelling closely mimicked the experimental approach by transforming a 6FDA-bisAPAF atomistic model into its corresponding TR-PBO structure a specific algorithm.

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This work illustrates the potential of using atomistic molecular dynamics (MD) and grand-canonical Monte Carlo (GCMC) simulations prior to experiments in order to pre-screen candidate membrane structures for gas separation, under harsh conditions of temperature and pressure. It compares at 300 °C and 400 °C the CO/CH and CO/N sieving properties of a series of hybrid networks based on inorganic silsesquioxanes hyper-cross-linked with small organic PMDA or 6FDA imides. The inorganic precursors are the octa(aminopropyl)silsesquioxane (POSS), which degrades above 300 °C, and the octa(aminophenyl)silsesquioxane (OAPS), which has three possible , or isomers and is expected to resist well above 400 °C.

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A new family of hybrid hyper-cross-linked thin films based on inorganic polyhedral oligomeric silsesquioxane (POSS) cages covalently bound with short organic imides has recently been developed using interfacial polycondensation followed by high-temperature imidization. These polyPOSS-imide networks were aimed at gas separations under harsh conditions, but the aliphatic arms of the initial POSS precursor, octa(aminopropyl)silsesquioxane, were found to be a weak link. This work investigates the replacement of the aliphatic arm by a phenyl derivative, octa(aminophenyl)silsesquioxane (OAPS).

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Hybrid organic/inorganic hyper-cross-linked membranes based on imides covalently bonded with polyhedral oligomeric silsesquioxanes (POSS) have recently been developed for gas-separation applications under high pressure and/or temperature conditions. Their molecular sieving capabilities have been shown to depend on the nature of the organic dianhydride precursor. In the present work, realistic molecular models of such polyPOSS-imide films based on the flexible 6FDA dianhydride are compared to those based on the shorter and more rigid PMDA dianhydride.

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Octa(aminopropylsilsesquioxane) Si8O12[(CH2)3NH2]8 is a very important precursor for many other hybrid organic/inorganic polyhedral oligomeric silsesquioxanes (POSS) because of the reactivity of its primary amine groups. Unfortunately, it is unstable in water, which can lead to the cleavage of its siloxane cage. In the present work, such a degradation was confirmed using solid-state (29)Si NMR spectroscopy, and the molecular features at the basis of this instability were studied using molecular dynamics simulations (MD).

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