Book chapter
Encapsulated Water Molecules in Polyoxometalates: Insights from Molecular Dynamics
Complexity in Chemistry and Beyond: Interplay Theory and Experiment, pp.119-132
NATO Science for Peace and Security Series B: Physics and Biophysics, Springer Netherlands
10/16/2012
DOI: 10.1007/978-94-007-5548-2_7
Abstract
We demonstrated that classical molecular dynamic simulations are an attractive tool for studying water clusters encapsulated in polyoxometalate nanocapsules by fully confirming the structures determined experimentally, (H2O)12 in Mo57V6 and (H2O)100 in Mo132. The polyhedral shape of (H2O)100 water cluster and the effect of the inner ligands in the generation of high density (Mo132-SO4) and low density (Mo132-HCO2) water clusters have been demonstrated. In the case of Mo132-SO4 and Mo132-HCO2, our simulations showed that encapsulated water molecules self-assemble dynamically in shell structures, which are strongly affected by slightly increasing the volume of the capsule. Water in the cavities is structurally closer to ice water than to liquid water, as it is unable to diffuse as liquid water does.
Details
- Title: Subtitle
- Encapsulated Water Molecules in Polyoxometalates: Insights from Molecular Dynamics
- Creators
- Pere Miró - Institut Català d'Investigació QuímicaCarles Bo - Institut Català d'Investigació Química
- Resource Type
- Book chapter
- Publication Details
- Complexity in Chemistry and Beyond: Interplay Theory and Experiment, pp.119-132
- Publisher
- Springer Netherlands; Dordrecht
- Series
- NATO Science for Peace and Security Series B: Physics and Biophysics
- DOI
- 10.1007/978-94-007-5548-2_7
- eISSN
- 1874-6535
- ISSN
- 1874-6500
- Language
- English
- Date published
- 10/16/2012
- Academic Unit
- Chemistry
- Record Identifier
- 9984618522802771
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