In this paper, we set the stage for molecular dynamics studies of the transport properties of molten salts in the presence of external electric and magnetic fields by introducing an original propagator to integrate the equations of motion. Using this algorithm, we compute, within linear response theory, transport properties of molten sodium-chloride focusing in particular on the conductivity tensor at different intensities of the magnetic field. Finally, in view of full nonequilibrium calculations on the system in which an electric field is also applied, an adapted thermalization mechanism, which extends to these systems Nos ́e-Hoover thermostatting, is derived.

Charge transport simulations of NaCl in an external magnetic field: the quest for the Hall effect

PIERLEONI, CARLO
2013

Abstract

In this paper, we set the stage for molecular dynamics studies of the transport properties of molten salts in the presence of external electric and magnetic fields by introducing an original propagator to integrate the equations of motion. Using this algorithm, we compute, within linear response theory, transport properties of molten sodium-chloride focusing in particular on the conductivity tensor at different intensities of the magnetic field. Finally, in view of full nonequilibrium calculations on the system in which an electric field is also applied, an adapted thermalization mechanism, which extends to these systems Nos ́e-Hoover thermostatting, is derived.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11697/16233
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