Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS

23rd International Conference on Spectral Line Shapes

Fakhardji, W.^1 ; Gustafsson, M.^1

Applied Physics, Division of Materials Science, Department of Engineering Science and Mathematics, Luleå University of Technology, Luleå

SE-97187, Sweden^1

关键词: Bound state;    Classical molecular dynamics;    Collision-induced absorption;    Hartmann;    Laboratory measurements;    Large parts;    Molecular dynamics simulations;    Theoretical approach;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/810/1/012031/pdf
DOI  :  10.1088/1742-6596/810/1/012031

来源: IOP

【 摘 要 】

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.