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Liquid-Liquid Phase Transition in Simulated Supercooled Water Nanodroplets.
Shahrazad M A Malek1, Francesco Sciortino2, Peter H Poole3
1University of the Fraser Valley, Department of Physics, Abbotsford, British Columbia V2S 7M7, Canada.
Physical Review Letters
|April 18, 2025
Summary
Simulations show that decreasing nanodroplet size can induce a liquid-liquid phase transition (LLPT) in water due to increased Laplace pressure. Nanodroplets can reveal bulk water properties and LLPT characteristics for experimental guidance.
Area of Science:
- Physical Chemistry
- Materials Science
- Thermodynamics
Background:
- Supercooled water exhibits complex phase behavior, including a liquid-liquid phase transition (LLPT).
- Understanding LLPT in confined systems like nanodroplets is crucial for fundamental science and potential applications.
Purpose of the Study:
- To investigate the manifestation of LLPT in supercooled water nanodroplets using molecular simulations.
- To determine the influence of droplet size on the LLPT and its relation to bulk water properties.
- To provide experimental guidance for detecting LLPT in nanodroplets.
Main Methods:
- Molecular dynamics simulations were performed on water nanodroplets ranging from 1000 to 80000 molecules.
- An interaction potential known to exhibit LLPT in bulk liquid was selected.
- Analysis focused on structural and dynamical properties to identify phase transitions.
Main Results:
- Laplace pressure in smaller nanodroplets drives the transition from low-density to high-density liquid phases.
- Droplets within the simulated size range possess cores that mimic bulk water structure and properties.
- The study estimates the critical pressure range for LLPT observable in nanodroplets.
Conclusions:
- Water nanodroplets can serve as a platform to study LLPT, influenced by droplet size and Laplace pressure.
- The findings suggest specific structural and dynamical signatures for experimental detection of LLPT in nanoconfined water.
- This research bridges the gap between bulk and confined water behavior regarding phase transitions.
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