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Intramolecular coupling as a mechanism for a liquid-liquid phase transition
Giancarlo Franzese1, Manuel I Marqués, H Eugene Stanley
1Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Summary
This study explores water's liquid-liquid phase transition using simulations. Results suggest a critical point for water exists, but freezing may occur first.
Area of Science:
- Thermodynamics
- Computational Chemistry
- Materials Science
Background:
- Water exhibits anomalous properties, including a temperature of maximum density.
- Understanding water's phase behavior is crucial for various scientific disciplines.
Purpose of the Study:
- To investigate the presence of a liquid-liquid phase transition in a water model.
- To determine the influence of intramolecular interactions on water's phase behavior.
Main Methods:
- Mean-field theory calculations.
- Off-lattice Monte Carlo simulations of a water model with tunable intramolecular interaction J(sigma).
Main Results:
- The model consistently shows a temperature of maximum density for J(sigma) >= 0.
- A finite intramolecular interaction (J(sigma) > 0) supports a liquid-liquid phase transition, potentially with a critical point.
- This liquid-liquid critical point may be preempted by freezing.
- For J=0, the liquid-liquid critical point is absent at T=0.
Conclusions:
- Intramolecular interactions play a significant role in water's complex phase diagram.
- The findings provide theoretical support for a liquid-liquid critical point in water, though experimental verification is challenging due to freezing.
- Further research can refine water models to better capture these phenomena.