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.

PDF Url : ADA318725

Report Date : AUG 1996

Pagination or Media Count : 169

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