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On the collective properties of water molecules in one-dimensional zeolitic channels
Version 2 2019-02-23, 14:32
Version 1 2019-02-22, 21:48
journal contribution
posted on 2019-02-23, 14:32 authored by gloria tabacchigloria tabacchi, Ettore Fois, Rossella Arletti, Simona Quartieri, Aldo GambaGreen open access version of the paper:
Published as:
Phys. Chem. Chem. Phys., 2001,3, 4158-4163
DOI: 10.1039/B102231H
Abstract:
The collective properties of water molecules hosted in the one-dimensional non-crossing channels of three zeolites are analyzed and discussed. In particular, we present new ab initio molecular dynamics simulations on the behaviour of water in the synthetic zeolite Na-ABW. New IR and thermogravimetric data are also presented and the comparison of these data with those obtained in the study of strictly related zeolites (bikitaite and Li-ABW) shows that moderate differences in the chemical composition and/or in the topology of the zeolite framework lead to quite different dynamical properties of the guest molecules. According to the balance between host–guest and guest–guest interactions, the behaviour of water in these channels ranges from that of a one-dimensional solid wire of hydrogen bonded H2Os to that of a chain of independent water molecules hydrogen bonded to the framework oxygens.
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- Other chemical sciences not elsewhere classified
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Computational chemistry
- Physical properties of materials
- Physical chemistry not elsewhere classified
- Theoretical quantum chemistry
- Supramolecular chemistry
- Analytical spectrometry
- Theoretical and computational chemistry not elsewhere classified
Keywords
zeolitesDFT calculationsdensity functional theoryMolecular DynamicsIR spectroscopyab initio modelingPorous materialsOpen FrameworksConfined Watersupramolecular chainssupramolecular organizationself-assemblyquantum chemistrymodeling and simulations#compchemChemical Sciences not elsewhere classifiedChemical Characterisation of MaterialsComputational ChemistryPhysical Chemistry of MaterialsPhysical Chemistry not elsewhere classifiedQuantum ChemistrySupramolecular ChemistryStructural Chemistry and SpectroscopyTheoretical and Computational Chemistry not elsewhere classified
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