Mechanical & Industrial Engineering

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Author: search.filters.author.Rutherford, Steven W.search.filters.applied.f.department: search.filters.department.Mechanical & Industrial Engineering

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    Cooperative Adsorption and Diffusion of Small Alcohols in Metal–Organic Framework ZIF-8 and Intrinsically Microporous Polymer PTMSP
    (American Chemical Society, 2024-08) Rutherford, Steven W.
    Fundamental understanding of molecular interactions and transport within microporous materials displaying cooperative Type V adsorption is challenged by the unique features of this isotherm type. In order to capture a broad understanding of this uncommon, yet industrially relevant, behavior in microporous materials, this investigation examines the adsorption equilibria and kinetics of methanol and ethanol in both a metal–organic framework (MOF) material, ZIF-8, and a high free volume polymer of intrinsic microporosity, poly[1-(trimethylsilyl)-1-propyne] (PTMSP). A novel formulation that can capture the cooperative effects of small alcohols in its description of adsorption equilibria and kinetics is proposed. It is subsequently applied to successfully capture some previously uncharacterized or semiempirically characterized data for equilibria and the loading dependence of the diffusivity in both ZIF-8 and PTMSP, which are materials chosen for their industrial relevance. Finally, it is anticipated that the results of this study can fill the current void that exists in meaningful mechanistic and analytical descriptions of cooperative equilibrium and diffusion phenomena in microporous materials.
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    Ising model-modified kelvin analysis (IMMKA) for the prediction of water adsorption equilibrium and assessment of contact angle in carbon micropores
    (Elsevier BV, 2024-09) Rutherford, Steven W.
    The unpredictable nature of the interaction of water molecules with carbon surfaces is evident in the wide-ranging behavior observed in simple macroscopic observations such as contact angle. Complex fluid–solid and fluid–fluid interactions can convolute the observed behavior and when coupled with confinement at the nanoscale, large deviations might be expected in predictions via macroscopic properties. However, by delivering a quantitative description of water adsorption in microporous carbon, this study demonstrates that macroscopic features can predict nanoscale behavior of confined water. Furthermore, through introduction of nanocapillarity and nanowetting, an Ising-Model-Modified-Kelvin Analysis (IMMKA) for water adsorption is proposed, interpreted and validated.
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