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Abstract
Molecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and vibrational density of states at THz frequencies for densities above and below the Widom line that separates percolating liquidlike and clustered gaslike supercritical water.
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Authors (4)
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Christoph Schran
- Ruhr-Universität Bochum Lehrstuhl für Theoretische Chemie
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Harald Forbert
- Ruhr-Universität Bochum Lehrstuhl für Theoretische Chemie
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Dominik Marx
- Ruhr-Universität Bochum Lehrstuhl für Theoretische Chemie
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
PHYSICAL REVIEW LETTERS
no. 116,
edition 2,
pages 1 - 6,
ISSN: 0031-9007 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Śmiechowski M., Schran C., Forbert H., Marx D.: Correlated Particle Motion and THz Spectral Response of Supercritical Water// PHYSICAL REVIEW LETTERS. -Vol. 116, iss. 2 (2016), s.1-6
- DOI:
- Digital Object Identifier (open in new tab) 10.1103/physrevlett.116.027801
- Verified by:
- Gdańsk University of Technology
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