Evaporation Behavior of Water in Confined Nanochannels Using Molecular Dynamics Simulation

This study presents a molecular dynamics (MD) investigation of water evaporation in copper nanochannels, with a focus on accurately modeling copper–water interactions through force-field calibration. The TIP4P/2005 water model was coupled with the Modified Embedded Atom Method (MEAM) for copper, and the oxygen–copper Lennard–Jones (LJ) parameters were systematically tuned to match experimentally reported water contact angles (WCA) on Cu(111) surfaces. Contact angles were extracted from simulation trajectories using a robust five-step protocol involving 2D kernel density estimation, adaptive thresholding, circle fitting, and mean squared error (MSE) validation. The optimized force field demonstrated strong agreement with experimental WCA values (50.2°–82.3°), enabling predictive control of wetting behavior by varying ε in the range 0.20–0.28 kcal/mol. Using this validated parameterization, we explored nanoscale evaporation in copper channels under varying thermal loads (300–600 K). Results reveal a clear temperature-dependent transition from interfacial-layer evaporation to bulk-phase vaporization, with evaporation onset and rate governed by the interplay between copper–water adhesion and thermal disruption of hydrogen bonding. These findings provide atomistically resolved insights into wetting and evaporation in metallic nanochannels, offering a calibrated framework for simulating phase-change heat transfer in advanced thermal management systems.