Energy-Based Interface Detection for Phase Change Processes of Monatomic Fluids in Nanoconfinements

Area of Science:

• Physics
• Chemistry
• Materials Science

Background:

• Accurate liquid-vapor interface detection is crucial for understanding nanoscale phenomena.
• Traditional density cutoff methods face limitations due to density layering effects in confined systems.

Purpose of the Study:

• To introduce a novel energy-based method for detecting liquid-vapor interfaces.
• To demonstrate its effectiveness in molecular dynamics simulations of confined liquids.

Main Methods:

• Utilized molecular dynamics simulations for liquid menisci confined between parallel plates.
• Defined the interface where atomic kinetic energy exceeds neighboring potential energy.
• Simulated equilibrium and evaporation/condensation conditions.

Main Results:

• The energy-based method provides smooth, continuous interfaces, overcoming density layering issues.
• It accurately models liquid adsorbed layer behavior near walls.
• Calculated surface tension values show improved agreement with the Young-Laplace equation.

Conclusions:

• The energy-based interface detection method offers a robust alternative to density-based approaches.
• It enhances the accuracy of surface tension calculations in nanoconfinement.
• This method is valuable for studying nanoscale phase transitions and related applications.