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Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-7629-0169
Number of Authors: 2
2017 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 810, no 1, 012031Article in journal (Refereed) Published
Abstract [en]

We pursue simulations of collision-induced absorption in a mixture of argon and xenon gas at room temperature by means of classical molecular dynamics. The established theoretical approach (Hartmann et al. 2011 J. Chem. Phys. 134 094316) is implemented with the molecular dynamics package LAMMPS. The bound state features in the absorption spectrum are well reproduced with the molecular dynamics simulation in comparison with a laboratory measurement. The magnitude of the computed absorption, however, is underestimated in a large part of the spectrum. We suggest some aspects of the simulation that could be improved

Place, publisher, year, edition, pages
2017. Vol. 810, no 1, 012031
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-62828DOI: 10.1088/1742-6596/810/1/012031Scopus ID: 2-s2.0-85017202239OAI: oai:DiVA.org:ltu-62828DiVA: diva2:1086127
Conference
23rd International Conference on Spectral Line Shapes, Toruń, Poland, 19-24 June 2016
Note

Konferensartikel i tidskrift; 2017-03-31 (andbra)

Available from: 2017-03-31 Created: 2017-03-31 Last updated: 2017-04-21Bibliographically approved

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