Journal article
Encapsulated Water Inside Mo-132 Capsules: The Role of Long-Range Correlations of about 1 nm
Journal of physical chemistry. C, Vol.118(10), pp.5545-5555
03/13/2014
DOI: 10.1021/jp411240u
Abstract
The dynamics of water encapsulated in the well-known polyoxomolybdate nanocapsules of the type Mo-132 is studied through molecular dynamics simulations. Two different ligands, namely, formate and sulfate ligands, are considered as decoration of the inner surface of the capsule. In both cases it is found that 172 water molecules are trapped inside, 72 of which are coordination water molecules, and the remaining 100 form a water nanodrop whose properties are studied. We find that the dynamic behavior of the nanodrop is significantly different between the two types of capsules considered as they have different interiors. We argue that the commensurability of the sulfate ligand nanocapsule imposes a high degree of tetrahedrality that confers rigidity to the three-dimensional water network affecting the whole water nanodrop in the cavity. The formate ligand capsule, instead, permits additional degrees of freedom that confer the water nanodrop a more liquid-like behavior. The overall size of the inner cavity is of the order of 1 nm which is comparable to the crossover length observed for effects related to the rigidity of water layers in contact with hydrophobic molecules.(1) The results could stimulate the investigation of encapsulated water in the presently used capsule, the interior of which can be widely tuned (even from hydrophilic to hydrophobic) in context with the fact that knowledge about water under confined conditions is of extreme importance.
Details
- Title: Subtitle
- Encapsulated Water Inside Mo-132 Capsules: The Role of Long-Range Correlations of about 1 nm
- Creators
- Miguel Garcia-Rates - Univ Rovira & Virgili, Dept Engn Quim, ETSEQ, Tarragona 4300S7, SpainPere Miro - Institut Català d'Investigació QuímicaAchim Mueller - Univ Bielefeld, Fak Chem, D-33501 Bielefeld, GermanyCarles Bo - Institut Català d'Investigació QuímicaJosep Bonet Avalos - Univ Rovira & Virgili, Dept Engn Quim, ETSEQ, Tarragona 4300S7, Spain
- Resource Type
- Journal article
- Publication Details
- Journal of physical chemistry. C, Vol.118(10), pp.5545-5555
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/jp411240u
- ISSN
- 1932-7447
- eISSN
- 1932-7455
- Number of pages
- 11
- Grant note
- CM1203 / EU COST Action; European Cooperation in Science and Technology (COST); European Commission Deutsche Forschungsgemeinschaft; German Research Foundation (DFG) CTQ2011-29054-C02-02 / Ministerio de Economia y Competitividad; Spanish Government ICIQ Foundation; Foundation CELLEX 2009SGR-00259; 2009SGR-00882 / Generalitat de Catalunya; General Electric ERC (Brussels)
- Language
- English
- Date published
- 03/13/2014
- Academic Unit
- Chemistry
- Record Identifier
- 9984618651402771
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