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Molecular Characterization of Membrane Gas Separation under Very High Temperatures and Pressure: Single- and Mixed-Gas CO₂/CH₄ and CO₂/N₂ Permselectivities in Hybrid Networks.

ABSTRACT: 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 CO₂/CH₄ and CO₂/N₂ 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 meta, para or ortho isomers and is expected to resist well above 400 °C. As such, th

SUBMITTER: Neyertz S

PROVIDER: S-EPMC9143592 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Molecular Characterization of Membrane Gas Separation under Very High Temperatures and Pressure: Single- and Mixed-Gas CO₂/CH₄ and CO₂/N₂ Permselectivities in Hybrid Networks.

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Molecular Characterization of Membrane Gas Separation under Very High Temperatures and Pressure: Single- and Mixed-Gas CO2/CH4 and CO2/N2 Permselectivities in Hybrid Networks.

OmicsDI is part of the ELIXIR infrastructure

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Molecular Characterization of Membrane Gas Separation under Very High Temperatures and Pressure: Single- and Mixed-Gas CO₂/CH₄ and CO₂/N₂ Permselectivities in Hybrid Networks.