Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/42304
Title: Classical molecular dynamics simulations of hydrogen plasmas and development of an analytical statistical model for computational validity assessment
Authors: Gigosos, M. A.
González-Herrero, D.
Lara, N.
Florido, R. 
Calisti, A.
Ferri, S.
Talin, B.
UNESCO Clasification: 220410 Física de plasmas
Keywords: Spectral-Line Shapes
Coupled 2-Component Plasmas
Code Comparison Workshop
Ion-Dynamics
Microscopic Simulation, et al
Issue Date: 2018
Publisher: 2470-0045
Project: Implementation of activities described in the Roadmap to Fusion during Horizon 2020 through a Joint programme of the members of the EUROfusion consortium 
Journal: Physical review. E 
Abstract: Classical molecular dynamics simulations of hydrogen plasmas have been performed with an emphasis on the analysis of the equilibration process. The theoretical basis of the 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 the 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 the ionization-recombination mechanism is obtained for a wide range of plasma coupling parameter values. Furthermore, the analytical model provides guidance to securely terminate simulation runs once the equilibrium stage has been reached, which in turn gives confidence in the statistics that potentially may be extracted from time histories of simulated physical quantities.
URI: http://hdl.handle.net/10553/42304
ISSN: 2470-0045
DOI: 10.1103/PhysRevE.98.033307
Source: Physical Review E [ISSN 2470-0045], v. 98 (3), (033307)
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