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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Nuclear quantum effects (NQEs) are known to influence bulk water properties.
  • The impact of NQEs on the liquid-vapor interface of water is not well understood.
  • Accurate simulation of interfacial phenomena requires understanding all contributing factors.

Purpose of the Study:

  • To investigate the role of NQEs at the liquid-vapor interface of water.
  • To quantify the effect of NQEs on surface tension and critical point properties.
  • To explore alterations in interfacial water molecule orientation due to NQEs.

Main Methods:

  • Utilized machine-learned neural network potentials trained on ab initio data.
  • Performed large-scale path-integral molecular dynamics simulations.
  • Employed the RPBE-D3 level of theory for calculations.

Main Results:

  • NQEs were found to marginally increase surface tension.
  • The critical point of water was shifted to higher temperatures due to NQEs.
  • Significant alterations in the orientational preferences of interfacial water molecules were observed.

Conclusions:

  • This study provides the first direct quantification of NQEs on water's surface tension.
  • Quantum fluctuations play a fundamental role in interfacial physics.
  • Including NQEs is essential for accurate simulations of aqueous systems.