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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Classical molecular dynamics simulations are essential for understanding material properties.
  • The charge optimized many-body (COMB3) potential is a key tool for simulating reactive systems.
  • Accurate simulation parameters are vital for reliable results.

Purpose of the Study:

  • To optimize the application of the COMB3 interatomic potential for classical molecular dynamics simulations.
  • To investigate the influence of simulation parameters on solid-liquid interactions, specifically water wetting on copper.
  • To establish guidelines for efficient and accurate COMB3 simulations.

Main Methods:

  • Utilized classical molecular dynamics simulations to study solid-liquid interactions.
  • Investigated the wetting rates of water nanodroplets on a bare copper (111) surface.
  • Employed the Langevin thermostat and systematically varied simulation time step, system size, charge equilibration frequency, and temperature relaxation rate.

Main Results:

  • Achieved stable simulations with time steps of 0.4 fs by increasing temperature relaxation times.
  • Demonstrated that charge equilibration allows for reduced simulation cell thickness (fewer atomic layers).
  • Found that charge equilibrium schemes do not require execution at every time step for accuracy.
  • Identified temperature relaxation time as the dominant factor influencing nanodroplet wetting rates, impacting water viscosity.

Conclusions:

  • Established optimized simulation parameters for the COMB3 potential, enabling larger time steps and reduced system sizes.
  • Highlighted the critical role of temperature relaxation time in controlling water droplet behavior and wetting dynamics.
  • Provided a framework for enhancing the efficiency and accuracy of molecular dynamics simulations employing the COMB3 potential for reactive systems.