Molecular dynamics simulations of the Ba+ion mobility in liquid xenon

Georgiy K. Ozerov, Dmitry S. Bezrukov, Alexei A. Buchachenko

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Improved molecular dynamics approach is proposed to simulate the mobility of atomic ion in the non-polar solvents such as liquefied rare gases. The many-body solvent polarization is described in the dipole approximation as the Car-Parrinello degrees of freedom of the Nosé-Poincaré-Anderson extended Hamiltonian function for NPT ensemble. Separation of the dipole induction from other ion-neutral interaction terms retained in the force field is accomplished by reparameterizing the accurate ab initio potential energies for di- and tri-atomic fragments. Effect of the external electric field is treated perturbatively, by reconstructing the trajectories at a finite external field from those propagated in the field-free case. Mobility definitions that use ensemble averages of ion velocity and field-induced dragging force are analyzed together with their Green-Kubo counterparts. The simulations of the Ba+ mobility in liquid Xe are in good agreement with the experimental data [Jeng S-C et al. 2020 J. Phys. D 42 035302].

Original languageEnglish
Article number012033
JournalJournal of Physics: Conference Series
Issue number1
Publication statusPublished - 22 Jan 2021
Event4th International Conference on Computer Simulation in Physics and Beyond, CSP 2020 - Moscow, Russian Federation
Duration: 12 Oct 202016 Oct 2020


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