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Connection between Adam-Gibbs theory and spatially heterogeneous dynamics
Nicolas Giovambattista1, Sergey V Buldyrev, Francis W Starr
1Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Physical Review Letters
|March 14, 2003
Summary
We studied water
Area of Science:
- Physical Chemistry
- Computational Chemistry
Background:
- Supercooled liquids exhibit complex dynamics.
- The Adam-Gibbs theory links dynamics to "cooperatively rearranging regions" (CRRs).
Purpose of the Study:
- Investigate spatially heterogeneous dynamics in water.
- Relate mobile particle cluster mass to diffusion and entropy.
- Connect findings to the Adam-Gibbs theory.
Main Methods:
- Molecular dynamics simulations.
- Utilized the extended simple point charge (SPC/E) model for water.
Main Results:
- Defined average mobile particle cluster mass (n*).
- Found n* correlates with diffusion constant and configurational entropy.
- Observed time and temperature dependence of transient clusters.
Conclusions:
- n* serves as a measure of CRRs in water.
- Supports the Adam-Gibbs theory's applicability to water dynamics.
- Highlights the importance of transient cluster dynamics.