Matches in SemOpenAlex for { <https://semopenalex.org/work/W2027879406> ?p ?o ?g. }
- W2027879406 endingPage "6397" @default.
- W2027879406 startingPage "6390" @default.
- W2027879406 abstract "This molecular simulation work focuses on the adsorption of water in a priori hydrophobic silicalite-1, a microporous ordered silica. The water-water interactions are described with the SPC model, while water-silica interactions are calculated in the framework of the PN-TrAZ model. The water adsorption isotherm at 300 K, the configurational energies, and the isosteric heat of adsorption are calculated by the grand canonical Monte Carlo (GCMC) simulation method. The thermodynamic integration scheme allows one to calculate the grand potential along the adsorption isotherm. The adsorption results are compared with experiments, showing only qualitative agreement. Indeed, the simulations do not reproduce the expected hydrophobicity of silicalite (Eroshenko, V.; Regis, R.-C.; Soulard, M.; Patarin, J. C. R. Phys. 2002, 3, 111). This indicates that common models used to describe confined polar molecules are far from being operative. In this work, it is shown, on the basis of periodic ab initio calculations, that confined water molecules in silicalite have a dipole value roughly 10% smaller than that in the bulk liquid phase, indicating that the environment felt by a confined water molecule in silicalite pores is not equivalent to that in the bulk liquid. This suggests that effective intermolecular potentials parametrized for bulk water are inefficient to describe ultraconfined water molecules. Reducing the SPC water dipole moment by 5% (i.e., decreasing water partial charges in magnitude) in GCMC calculations does allow reproducing the experimental water/silicalite isotherm at 300 K." @default.
- W2027879406 created "2016-06-24" @default.
- W2027879406 creator A5024211132 @default.
- W2027879406 creator A5029566246 @default.
- W2027879406 date "2008-04-24" @default.
- W2027879406 modified "2023-10-14" @default.
- W2027879406 title "Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K" @default.
- W2027879406 cites W1491824558 @default.
- W2027879406 cites W1963906580 @default.
- W2027879406 cites W1966316777 @default.
- W2027879406 cites W1973858460 @default.
- W2027879406 cites W1974386758 @default.
- W2027879406 cites W1976499671 @default.
- W2027879406 cites W1980052795 @default.
- W2027879406 cites W1987333876 @default.
- W2027879406 cites W1988480890 @default.
- W2027879406 cites W1990370809 @default.
- W2027879406 cites W1991490946 @default.
- W2027879406 cites W1993397673 @default.
- W2027879406 cites W1999218232 @default.
- W2027879406 cites W2001676859 @default.
- W2027879406 cites W2007220683 @default.
- W2027879406 cites W2008731528 @default.
- W2027879406 cites W2020301678 @default.
- W2027879406 cites W2020725799 @default.
- W2027879406 cites W2024105861 @default.
- W2027879406 cites W2037068428 @default.
- W2027879406 cites W2040210009 @default.
- W2027879406 cites W2040250399 @default.
- W2027879406 cites W2045777402 @default.
- W2027879406 cites W2045989938 @default.
- W2027879406 cites W2046953613 @default.
- W2027879406 cites W2048074148 @default.
- W2027879406 cites W2051910671 @default.
- W2027879406 cites W2054067063 @default.
- W2027879406 cites W2055676132 @default.
- W2027879406 cites W2056618596 @default.
- W2027879406 cites W2061517540 @default.
- W2027879406 cites W2061562479 @default.
- W2027879406 cites W2070322548 @default.
- W2027879406 cites W2084873431 @default.
- W2027879406 cites W2094779104 @default.
- W2027879406 cites W2096816872 @default.
- W2027879406 cites W2098681190 @default.
- W2027879406 cites W2112053974 @default.
- W2027879406 cites W2113226662 @default.
- W2027879406 cites W2116602785 @default.
- W2027879406 cites W2148216610 @default.
- W2027879406 cites W2154961463 @default.
- W2027879406 cites W2160145789 @default.
- W2027879406 cites W2913935227 @default.
- W2027879406 cites W2950025265 @default.
- W2027879406 cites W4302604182 @default.
- W2027879406 doi "https://doi.org/10.1021/jp7097153" @default.
- W2027879406 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18433164" @default.
- W2027879406 hasPublicationYear "2008" @default.
- W2027879406 type Work @default.
- W2027879406 sameAs 2027879406 @default.
- W2027879406 citedByCount "82" @default.
- W2027879406 countsByYear W20278794062012 @default.
- W2027879406 countsByYear W20278794062013 @default.
- W2027879406 countsByYear W20278794062014 @default.
- W2027879406 countsByYear W20278794062015 @default.
- W2027879406 countsByYear W20278794062016 @default.
- W2027879406 countsByYear W20278794062017 @default.
- W2027879406 countsByYear W20278794062018 @default.
- W2027879406 countsByYear W20278794062019 @default.
- W2027879406 countsByYear W20278794062020 @default.
- W2027879406 countsByYear W20278794062021 @default.
- W2027879406 countsByYear W20278794062022 @default.
- W2027879406 countsByYear W20278794062023 @default.
- W2027879406 crossrefType "journal-article" @default.
- W2027879406 hasAuthorship W2027879406A5024211132 @default.
- W2027879406 hasAuthorship W2027879406A5029566246 @default.
- W2027879406 hasBestOaLocation W20278794062 @default.
- W2027879406 hasConcept C105795698 @default.
- W2027879406 hasConcept C119049451 @default.
- W2027879406 hasConcept C121332964 @default.
- W2027879406 hasConcept C147597530 @default.
- W2027879406 hasConcept C147789679 @default.
- W2027879406 hasConcept C150394285 @default.
- W2027879406 hasConcept C159467904 @default.
- W2027879406 hasConcept C166950319 @default.
- W2027879406 hasConcept C173523689 @default.
- W2027879406 hasConcept C178790620 @default.
- W2027879406 hasConcept C185592680 @default.
- W2027879406 hasConcept C18762648 @default.
- W2027879406 hasConcept C19499675 @default.
- W2027879406 hasConcept C28556851 @default.
- W2027879406 hasConcept C29235156 @default.
- W2027879406 hasConcept C32909587 @default.
- W2027879406 hasConcept C33923547 @default.
- W2027879406 hasConcept C59593255 @default.
- W2027879406 hasConcept C61978335 @default.
- W2027879406 hasConcept C86381522 @default.
- W2027879406 hasConcept C97355855 @default.
- W2027879406 hasConceptScore W2027879406C105795698 @default.
- W2027879406 hasConceptScore W2027879406C119049451 @default.