Connection between Adam-Gibbs theory and spatially heterogeneous dynamics

We investigate the spatially heterogeneous dynamics in the extended simple point charge model of water using molecular dynamics simulations. We relate the average mass n* of mobile particle clusters to the diffusion constant and the configurational entropy. Hence, n* can be interpreted as the mass o...

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Veröffentlicht in:Physical review letters 2003-02, Vol.90 (8), p.085506-085506, Article 085506
Hauptverfasser: Giovambattista, Nicolas, Buldyrev, Sergey V, Starr, Francis W, Stanley, H Eugene
Format: Artikel
Sprache:eng
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Zusammenfassung:We investigate the spatially heterogeneous dynamics in the extended simple point charge model of water using molecular dynamics simulations. We relate the average mass n* of mobile particle clusters to the diffusion constant and the configurational entropy. Hence, n* can be interpreted as the mass of the "cooperatively rearranging regions" that form the basis of the Adam-Gibbs theory of the dynamics of supercooled liquids. We also examine the time and temperature dependence of these transient clusters.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.90.085506