Petravic, Janka; Delhommelle, Jérôme
We investigate the influence of thermostatting methods on the electrical conductivity and structure of molten and supercritical sodium chloride obtained in nonequilibrium molecular dynamics simulations in strong constant (dc)electric fields. The strong dependence of the results on the type of thermostat employed in simulations becomes apparent only at extremely high fields (>0.5×109 V/m). For this range of fields, quantitative differences of unexpected size can be seen in the melt. In the...[Show more]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.