Simulation of Droplet Evaporation in Supercritical Environments Using Parallel Molecular Dynamics.
Abstract
The complete evaporation of three-dimensional submicron droplets under both subcritical and supercritical conditions has been modeled using molecular dynamics (MD). This work represents a first step toward an accurate analytical modeling of combustion in supercritical environments. In this initial study the two-phase simulations consist entirely of argon atoms distributed between a single droplet and its surrounding vapor. The inter-atomic forces are based on a Lennard-Jones 12-6 potential, and the resultant atomic displacements are determined using a modified velocity Verlet algorithm. Linked cell lists in combination with Verlet neighbor lists allow efficient modeling of the large and diverse simulations. A non-cubic periodic boundary, specifically a truncated octahedron, is used to minimize periodicity effects. A unique method, using the linked cell structure, streamlines the associated boundary computations. The linked cells are also used as domains for density, temperature and surface tension computations. This allows a contouring of these properties. The surface tension measure is a unique development. p7
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 1996
- Accession Number
- ADA318725
Entities
People
- Jeffery K. Little
Organizations
- Pennsylvania State University