Development of a molecular dynamics-based coalescence model for DSMC simulations of ammonia condensate flows

Research output: Contribution to journalArticle

Abstract

A coalescence model for homogeneous condensation of ammonia in supersonic expansions to vacuum has been developed using molecular dynamics trajectory calculations. The MD calculations show that the sticking probability increases as the ammonia cluster size increases or the cluster temperature decreases. In addition, the sensitivity of the sticking probability to cluster size decreases as the temperature decreases. Comparison of the Ashgriz-Poo semiempirical coalescence model with MD simulations show that for cluster sizes larger than 100 the former model may be used. To model homogeneous nucleation in an ammonia jet, direct simulation Monte Carlo (DSMC) simulations were performed for different stagnation pressure conditions using the MD simulation outcomes for smaller cluster-cluster collisions and the Ashgriz-Poo model for cluster sizes larger than 100. We found that, by including the combined coalescence model, the average cluster sizes and size distributions predicted by DSMC agree reasonably well with experiment.

Original languageEnglish (US)
Article number124306
JournalJournal of Chemical Physics
Volume134
Issue number12
DOIs
StatePublished - Mar 28 2011
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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