Open AccessMolecular dynamics simulations of the Ba+ ion mobility in liquid xenon
Author(s) -
Г. К. Озеров,
Dmitry S. Bezrukov,
Alexei A. Buchachenko
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1740/1/012033
Subject(s) - dipole , molecular dynamics , xenon , hamiltonian (control theory) , ion , electric field , atomic physics , polarization (electrochemistry) , chemistry , polar , ab initio , force field (fiction) , physics , field (mathematics) , computational chemistry , quantum mechanics , mathematical optimization , mathematics , pure mathematics
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].