What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show t...
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| creator | Ortiz, Aurélie U Freitas, Alexy P Boutin, Anne Fuchs, Alain H Coudert, François-Xavier |
| description | We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show that adequate functionalization of the linkers allows one to tune the host-guest interactions, even featuring dual amphiphilic materials whose pore space features both hydrophobic and hydrophilic regions. Starting from an initially hydrophobic material (ZIF-8), various degrees of hydrophilicity could be obtained, with a gradual evolution from a type V adsorption isotherm in the liquid phase to a type I isotherm in the gas phase. This behavior is similar to what was described earlier in families of hydrophobic all-silica zeolites, with hydrophilic "defects" of various strength, such as silanol nests or the presence of extra-framework cations. |
| doi_str_mv | 10.48550/arxiv.1904.09508 |
| format | Article |
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Starting from an initially hydrophobic material (ZIF-8), various degrees of hydrophilicity could be obtained, with a gradual evolution from a type V adsorption isotherm in the liquid phase to a type I isotherm in the gas phase. This behavior is similar to what was described earlier in families of hydrophobic all-silica zeolites, with hydrophilic "defects" of various strength, such as silanol nests or the presence of extra-framework cations.</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.1904.09508</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Adsorbed water ; Adsorption ; Computer simulation ; Host-guest materials ; Hydrophilicity ; Hydrophobicity ; Isotherms ; Liquid phases ; Metal-organic frameworks ; Monte Carlo simulation ; Physics - Materials Science ; Silicon dioxide ; Topology ; Vapor phases ; Zeolites</subject><ispartof>arXiv.org, 2019-04</ispartof><rights>2019. 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The impact of geometry and functionalization on water adsorption</atitle><jtitle>arXiv.org</jtitle><date>2019-04-20</date><risdate>2019</risdate><eissn>2331-8422</eissn><abstract>We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show that adequate functionalization of the linkers allows one to tune the host-guest interactions, even featuring dual amphiphilic materials whose pore space features both hydrophobic and hydrophilic regions. Starting from an initially hydrophobic material (ZIF-8), various degrees of hydrophilicity could be obtained, with a gradual evolution from a type V adsorption isotherm in the liquid phase to a type I isotherm in the gas phase. 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| subjects | Adsorbed water Adsorption Computer simulation Host-guest materials Hydrophilicity Hydrophobicity Isotherms Liquid phases Metal-organic frameworks Monte Carlo simulation Physics - Materials Science Silicon dioxide Topology Vapor phases Zeolites |
| title | What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption |
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