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

W Fakhardji and M Gustafsson, XXIII INTERNATIONAL CONFERENCE ON SPECTRAL LINE SHAPES, 810, 012031 (2017).

DOI: 10.1088/1742-6596/810/1/012031

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.

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