MOLECULAR DYNAMICS SIMULATIONS OF MICROMETER-SCALE DROPLET VAPORIZATION

The desire to perform molecular dynamics simulations at the macroscopic level prompted an investigation into molecular scaling. Two methods of scaling were investigated. The Greenspan method of scaling matches total mass and energy between the scaled and unscaled systems. A second method of scaling is proposed in this article that allows all the intensive thermodynamic properties, nondimensional density, temperature, and pressure to remain unaffected by scaling. Both methods were investigated for thermodynamic quantities and droplet vaporization rates for pure oxygen systems and both methods matched static quantities very well, such as equation of state and pair distribution functions. The micrometer-scale droplet vaporization simulation showed that the Long-Micci method of scaling may be applicable for simulating systems that are macroscopic in size.