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Classical molecular dynamics simulations of hydrogen plasmas and development of an analytical statistical model for computational validity assessment

  • Gigosos, M. A.
  • Gonzalez-Herrero, D.
  • Florido, R.
  • Calisti, A.
  • Ferri, S.
  • Talin, B.
Published Article
Publication Date
Feb 05, 2024
Submission Date
Feb 05, 2024
DOI: 10.1103/PhysRevE.98.033307
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Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper choice and definition of simulation units -- are discussed in detail, thus proving a thorough implementation of the computer simulation technique. Because of lack of experimental data, molecular dynamics simulations are often considered as "idealized computational experiments" for benchmarking of theoretical models. However, these simulations are certainly challenging and consequently a validation procedure is also demanded. In this work we develop an analytical statistical equilibrium model for computational validity assessment of plasma particle dynamics simulations. Remarkable agreement between model and molecular dynamics results including a classical treatment of ionization-recombination mechanism is obtained for a wide range of plasma coupling parameter. Furthermore, the analytical model provides guidance to securely terminate simulation runs once the equilibrium stage has been reached, which in turn gives confidence on the statistics that potentially may be extracted from time-histories of simulated physical quantities.

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