Reflecting boundary conditions for classical molecular dynamics simulations of nonideal plasmas

31st International Conference on Equations of State for Matter

Lavrinenko, Ya.S.^1 ; Morozov, I.V.^1 ; Valuev, I.A.^1

Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13 Bldg 2, Moscow

125412, Russia^1

关键词: Autocorrelation functions;    Classical molecular dynamics;    Electron ion plasma;    Electron oscillations;    Graphics accelerators;    Periodic boundaries;    Reflecting boundary conditions;    Simulation boxes;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/774/1/012148/pdf
DOI  :  10.1088/1742-6596/774/1/012148

来源: IOP

【 摘 要 】

The influence of boundary conditions on results of the classical molecular dynamics simulations of nonideal electron-ion plasma is analyzed. A comprehensive study is performed for the convergence of per-particle potential energy and pressure with the number of particles using both the nearest image method (periodic boundaries) and harmonic reflective boundaries. As a result an error caused by finiteness of the simulation box is estimated. Moreover the electron oscillations given by the spectra of the current autocorrelation function are analyzed for both types of the boundary conditions. Nonideal plasmas with the nonideality parameter in range 0.26-2.6 is considered. To speed up the classical molecular dynamics simulations the graphics accelerators code is used.