Related Experiment Videos
Interplay between time-temperature transformation and the liquid-liquid phase transition in water
Masako Yamada1, Stefano Mossa, H Eugene Stanley
1Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Physical Review Letters
|May 15, 2002
Summary
This study simulates a new water model, revealing a "nose-shaped" density maximum and a low-temperature phase transition, offering insights into supercooled water behavior.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Classical pairwise additive potentials often fail to accurately represent water's complex behavior.
- The Mahoney and Jorgensen water model offers improved accuracy for simulating real water properties.
Purpose of the Study:
- To investigate the behavior of deeply supercooled water using the Mahoney and Jorgensen model.
- To identify phase transitions and critical phenomena in simulated supercooled water.
Main Methods:
- Molecular dynamics simulations were employed to study the Mahoney and Jorgensen water model.
- Simulations covered a wide range of deeply supercooled states and various densities.
Main Results:
- The study identified a nonmonotonic,
- nose-shaped
- temperature of maximum density line and a nonreentrant spinodal.
- Evidence for a low-temperature phase transition in supercooled water was observed.
- The spontaneous evolution of bulk water to ice and time-temperature-transformation (TTT) curves were analyzed at different densities.
Conclusions:
- The Mahoney and Jorgensen water model accurately captures key features of deeply supercooled water, including phase transitions.
- Simulation results provide valuable data for understanding water's anomalous behavior and its transformation to ice.