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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Numerical models suggest water has a liquid-liquid critical point.
  • This implies two distinct liquid states: high-density liquid (HDL) and low-density liquid (LDL).
  • Accurate structural indicators are needed to characterize these states.

Purpose of the Study:

  • To develop and validate a multi-molecule structural indicator for water.
  • To discriminate between different molecular arrangements in water.
  • To investigate the indicator's performance in the supercooled regime.

Main Methods:

  • Utilized an energy-based descriptor to classify molecules as tetrahedral (T) or distorted (D).
  • Analyzed the local structural constraints and hydrogen bond (HB) coordination.
  • Developed a multi-molecule indicator based on these classifications.

Main Results:

  • Distorted (D) molecules are minority defects, crucial for HDL.
  • LDL is primarily composed of tetrahedral (T) molecules.
  • The multi-molecule indicator effectively discriminates between HDL and LDL structures.

Conclusions:

  • A single-molecule description is insufficient for understanding water's liquid phases.
  • The developed multi-molecule indicator accurately characterizes HDL and LDL structures.
  • The indicator shows promise for studying water's behavior in the supercooled regime.