Direct Simulation Monte Carlo calculation

Strategies for using complex initial conditions

Michael I. Zeifman, Barbara Jane Garrison, Leonid V. Zhigilei

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Modeling of phenomena is increasingly being used to obtain an understanding of important physical events as well as to predict properties that can be directly tied to experimental data. For systems with relatively low densities of particles, the Direct Simulation Monte Carlo (DSMC) method is well suited for modeling gases with non-equilibrium distributions, coupled gas-dynamic and reaction effects, emission and absorption of radiation. On the other hand, if the density of particles is large such as in dense gases or condensed matter, the DSMC method is not appropriate and techniques such as molecular dynamics (MD) simulations are employed. There are phenomena such as laser ablation, however, in which the system evolves from a condensed state appropriate to be studied with MD to an expanding ratified gas appropriate to be studied with DSMC. The work presented here discusses the means of transferring information from a MD simulation of laser ablation to a DSMC simulation of the plume expansion. The presence of clusters in the MD output poses the main computational challenge. When the laser fluence is above the ablation threshold, the cluster size distribution is very broad (up to 10,'000's of particles per cluster) but there are relatively few of each cluster size. We have developed a method for statistical processing of the MD results and have represented the cluster size as a random variable. Various aspects of the coupling between the MD and DSMC models are discussed and several examples are presented.

Original languageEnglish (US)
Pages (from-to)33-38
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume731
StatePublished - 2002

Fingerprint

Molecular dynamics
molecular dynamics
simulation
Gases
Laser ablation
Monte Carlo methods
laser ablation
Monte Carlo method
Gas dynamics
gases
Computer simulation
Ablation
Random variables
Monte Carlo simulation
random variables
gas dynamics
ablation
plumes
Radiation
fluence

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials

Cite this

Zeifman, Michael I. ; Garrison, Barbara Jane ; Zhigilei, Leonid V. / Direct Simulation Monte Carlo calculation : Strategies for using complex initial conditions. In: Materials Research Society Symposium - Proceedings. 2002 ; Vol. 731. pp. 33-38.
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Direct Simulation Monte Carlo calculation : Strategies for using complex initial conditions. / Zeifman, Michael I.; Garrison, Barbara Jane; Zhigilei, Leonid V.

In: Materials Research Society Symposium - Proceedings, Vol. 731, 2002, p. 33-38.

Research output: Contribution to journalArticle

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