Molecular Dynamics Investigation of Supercritical Fuels.

Abstract

Equilibrium and nonequilibrium molecular dynamics (MD) implemented on parallel processing computers was used to simulate supercritical fuel phenomena occurring in high pressure combustion devices. The coefficients of diffusion, viscosity and thermal conductivity and the equation of state of argon, oxygen, nitrogen and various alkanes at high pressures and temperatures were obtained via molecular dynamics with the obtained values agreeing with and extending NIST SUPERTRAPP code values. The hydrocarbons ethylene, butane and pentane were simulated. Vibrational energy, dissociation and recombination in oxygen and hydrogen diatomic molecules were simulated with the computed high temperature dissociation rates in agreement with published experimental measurements.

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Document Details

Document Type
Technical Report
Publication Date
Feb 29, 2000
Accession Number
ADA379161

Entities

People

  • Lyle N. Long
  • Michael M. Micci

Organizations

  • Pennsylvania State University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Chemical Reactions
  • Chemistry
  • Coefficients
  • Computational Science
  • Dynamics
  • Energy
  • Equations
  • Equations Of Motion
  • Heat Transfer
  • High Pressure
  • Liquid Oxygen
  • Molecular Dynamics
  • Physical Chemistry
  • Simulations
  • Thermal Conductivity
  • Thermophysical Properties
  • Transport Properties

Fields of Study

  • Physics

Readers

  • Combustion science or combustion engineering.
  • Computational Fluid Dynamics (CFD)
  • Organic Chemistry