Accuracy Analysis for Kinetic Modeling of Homogeneous Condensation in Plumes

Abstract

A model of homogeneneous nucleation based on first principles of the kinetic theory of gases, and developed for the direct simulation Monte Carlo method, is presented. Key parameters of the model, such as the binding energy and the heat capacity as function of cluster size, are given for argon and water. For water, two datasets are used, one based on quantum calculations of heat capacity and binding energy available in the literature, and the other based on the present molecular dynamics computations. The model is analyzed using the thermal bath relaxation problem, and applied to compute the water dimer terminal mole fractions in circular orifice expansion.

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Document Details

Document Type
Technical Report
Publication Date
Dec 18, 2009
Accession Number
ADA513631

Entities

People

  • Arnaud P. Borner
  • Deborah Ann Levin
  • Ingrid Wysong
  • Ivett Leyva
  • Michael Zeifman
  • Ryan Jansen
  • Sergey F. Gimelshein
  • Zheng Li

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Chemical Reactions
  • Computational Science
  • Computations
  • Dynamics
  • Energy
  • Energy Transfer
  • Heat Capacity
  • Heat Energy
  • Kinetic Theory
  • Kinetics
  • Molecular Dynamics
  • Monte Carlo Method
  • Numerical Analysis
  • Phase Transformations
  • Simulations
  • Thermodynamics

Readers

  • Combustion science or combustion engineering.
  • Quantum Chemistry

Technology Areas

  • Quantum Computing