Accession Number:

ADA318725

Title:

Simulation of Droplet Evaporation in Supercritical Environments Using Parallel Molecular Dynamics.

Descriptive Note:

Master's thesis,

Corporate Author:

PENNSYLVANIA STATE UNIV UNIVERSITY PARK DEPT OF AEROSPACE ENGINEERING

Personal Author(s):

• Little, Jeffery K.

Report Date:

1996-08-01

Pagination or Media Count:

169.0

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

Descriptors:

• *SIMULATION
• *DYNAMICS
• *COMBUSTION
• *SUPERCRITICAL FLOW
• *PARALLEL ORIENTATION
• *EVAPORATION
• *MOLECULAR PROPERTIES
• MATHEMATICAL MODELS
• ALGORITHMS
• MEASUREMENT
• COMPUTATIONS
• ENVIRONMENTS
• VAPORS
• ATOMS
• BOUNDARIES
• THREE DIMENSIONAL
• DROPS
• LINKAGES
• ARGON
• TWO PHASE FLOW
• SURFACE TENSION
• CELL STRUCTURE
• PERIODIC VARIATIONS

Subject Categories:

• Physical Chemistry
• Inorganic Chemistry
• Computer Programming and Software
• Fluid Mechanics
• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE