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• W2169526763 abstract "We provide a comprehensive depiction of the behaviour of a nanodroplet of approximately equal to 20 water molecules confined in the pores of a series of 3D-connected isostructural zeolites with varying acidity, by means of molecular simulations. Both grand canonical Monte Carlo simulations using classical interatomic forcefields and first-principles Car-Parrinello molecular dynamics were used in order to characterise the behaviour of confined water by computing a range of properties, from thermodynamic quantities to electronic properties such as dipole moment, including structural and dynamical information. From the thermodynamic point of view, we have identified the all-silica zeolite as hydrophobic, and the cationic zeolites as hydrophilic; the condensation transition in the first case was demonstrated to be of first order. Furthermore, in-depth analysis of the dynamical and electronic properties of water showed that water in the hydrophobic zeolite behaves as a nanodroplet trying to close its hydrogen-bond network onto itself, with a few short-lived dangling OH groups, while water in hydrophilic zeolites opens up to form weak hydrogen bonds with the zeolite oxygen atoms. Finally, the dipole moment of confined water is studied and the contributions of water self-polarisation and the zeolite electric field are discussed." @default.
• W2169526763 created "2016-06-24" @default.
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• W2169526763 date "2009-01-01" @default.
• W2169526763 modified "2023-10-18" @default.
• W2169526763 title "Water nanodroplets confined in zeolite pores" @default.
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• W2169526763 cites W157808733 @default.
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• W2169526763 cites W1892167034 @default.
• W2169526763 cites W1968537076 @default.
• W2169526763 cites W1970897635 @default.
• W2169526763 cites W1973851404 @default.
• W2169526763 cites W1973858460 @default.
• W2169526763 cites W1977390049 @default.
• W2169526763 cites W1977818166 @default.
• W2169526763 cites W1980052795 @default.
• W2169526763 cites W1982812213 @default.
• W2169526763 cites W1987333876 @default.
• W2169526763 cites W1989236089 @default.
• W2169526763 cites W1991012360 @default.
• W2169526763 cites W1991027031 @default.
• W2169526763 cites W1991794210 @default.
• W2169526763 cites W1994351156 @default.
• W2169526763 cites W1994821299 @default.
• W2169526763 cites W1996572029 @default.
• W2169526763 cites W2000215623 @default.
• W2169526763 cites W2003582562 @default.
• W2169526763 cites W2003597232 @default.
• W2169526763 cites W2006389595 @default.
• W2169526763 cites W2008731528 @default.
• W2169526763 cites W2010448625 @default.
• W2169526763 cites W2015635934 @default.
• W2169526763 cites W2017297771 @default.
• W2169526763 cites W2018432024 @default.
• W2169526763 cites W2018477463 @default.
• W2169526763 cites W2019155582 @default.
• W2169526763 cites W2021041206 @default.
• W2169526763 cites W2021246523 @default.
• W2169526763 cites W2021973171 @default.
• W2169526763 cites W2023078971 @default.
• W2169526763 cites W2023271753 @default.
• W2169526763 cites W2024105861 @default.
• W2169526763 cites W2028174310 @default.
• W2169526763 cites W2031272029 @default.
• W2169526763 cites W2032128691 @default.
• W2169526763 cites W2033682406 @default.
• W2169526763 cites W2033812284 @default.
• W2169526763 cites W2034920367 @default.
• W2169526763 cites W2036644548 @default.
• W2169526763 cites W2037068428 @default.
• W2169526763 cites W2041638382 @default.
• W2169526763 cites W2042426345 @default.
• W2169526763 cites W2042431181 @default.
• W2169526763 cites W2044483297 @default.
• W2169526763 cites W2046001409 @default.
• W2169526763 cites W2048074148 @default.
• W2169526763 cites W2053882954 @default.
• W2169526763 cites W2054436021 @default.
• W2169526763 cites W2055363849 @default.
• W2169526763 cites W2057155675 @default.
• W2169526763 cites W2057562773 @default.
• W2169526763 cites W2059904103 @default.
• W2169526763 cites W2062006108 @default.
• W2169526763 cites W2065329899 @default.
• W2169526763 cites W2066535961 @default.
• W2169526763 cites W2067200099 @default.
• W2169526763 cites W2069777400 @default.
• W2169526763 cites W2070783701 @default.
• W2169526763 cites W2072763333 @default.
• W2169526763 cites W2078787732 @default.
• W2169526763 cites W2082175050 @default.
• W2169526763 cites W2085859531 @default.
• W2169526763 cites W2086957099 @default.
• W2169526763 cites W2098681190 @default.
• W2169526763 cites W2100437857 @default.
• W2169526763 cites W2104129019 @default.
• W2169526763 cites W2105117736 @default.
• W2169526763 cites W2126812663 @default.
• W2169526763 cites W2127391506 @default.
• W2169526763 cites W2127594324 @default.
• W2169526763 cites W2153995188 @default.
• W2169526763 cites W2164805481 @default.
• W2169526763 cites W2165982702 @default.
• W2169526763 cites W2170804908 @default.
• W2169526763 cites W2419086163 @default.
• W2169526763 cites W2950025265 @default.
• W2169526763 cites W2952410093 @default.
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• W2169526763 doi "https://doi.org/10.1039/b804992k" @default.
• W2169526763 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19227366" @default.
• W2169526763 hasPublicationYear "2009" @default.
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