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Water molecules in single file: first-principles studies of one-dimensional water chains in zeolites
Version 3 2019-02-23, 13:26
Version 2 2019-02-23, 13:11
Version 1 2019-02-22, 22:03
journal contribution
posted on 2019-02-23, 13:26 authored by gloria tabacchigloria tabacchi, Ettore Fois, Simona Quartieri, Giovanna Vezzalini, Aldo GambaGreen open access version of the paper:
Water molecules in single file: first-principles studies of one-dimensional water chains in zeolitesPublished as:
J. Phys. Chem. B, 2001, 105 (15), pp 3012–3016
DOI: 10.1021/jp002752l
Abstract:
The static and dynamical properties of one-dimensional water chains confined in zeolitic channels are studied by means of the Car Parrinello method. The properties of such an unusual water structure, present in zeolites Li−ABW and bikitaite, are reported and compared. Differences in the zeolitic frameworks are responsible for the different properties of the water chains. A more rigid chain structure is found in bikitaite, whereas our calculations predict that in Li−ABW water molecules are allowed some rotational degrees of freedom. We interpret such a finding on the basis of the different strengths of host−guest dipolar interactions. Weaker interactions in Li−ABW allow for rotation of water molecules.
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- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- Computational chemistry
- Nanochemistry
- Supramolecular chemistry
- Physical chemistry not elsewhere classified
- Physical properties of materials
- Theoretical quantum chemistry
- Analytical spectrometry
- Theoretical and computational chemistry not elsewhere classified
Keywords
ZeolitesDensity Functional TheoryDFT Modelingmodels and simulationsConfined Nanoporous MaterialsConfined waterNanoporoussupramolecular organizationHost-guest systemshost guest interactionshost-guest interactionsSelf-assemblyWater dynamicsfirst-principles molecular dynamicsComputational models#compchemChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedComputational ChemistryNanochemistry and Supramolecular ChemistryPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsQuantum ChemistryStructural Chemistry and SpectroscopySupramolecular ChemistryTheoretical and Computational Chemistry not elsewhere classified
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