Showing papers by "Johann Fischer published in 2018"

Communication: Long range corrections in liquid-vapor interface simulations.

Abstract: Long range corrections (lrc) for the potential energy and for the force in planar liquid-vapor interface simulations are considered for spherically symmetric interactions First, it is stated that for the Lennard-Jones (LJ) fluid the lrc for the energy Δu of Janecek [J Phys Chem B 110, 6264 (2006)] is the same as that of Lotfi et al [Mol Simul 5, 233 (1990)] Second, we present the lrc for the force ΔF for any spherically symmetric interaction as a derivative of Δu plus a surface integral over the cut-off sphere by using the extended Leibniz rule of Flanders [Am Math Monthly 80, 615 (1973)] This ΔF corrects the incomplete lrc Δ1F of Lotfi et al and agrees with the result of Janecek obtained by direct averaging of the forces Third, we show that the molecular dynamics (MD) results for the surface tension γ of the LJ fluid with size parameter σ obtained by Werth et al [Physica A 392, 2359 (2013)] with the lrc ΔF of Janecek and a cut-off radius rc = 3σ agree with the results of Mecke et al [J Chem Phys 107, 9264 (1997)] obtained with the lrc Δ1F of Lotfi et al and rc = 65σ within −04% to +16% Moreover, using only the MD results for γ of Werth et al, we obtain for the LJ fluid a new surface tension correlation which also represents the γ-values of Mecke et al within ±07% The critical temperature resulting from the correlation is Tc = 1317 66 and is in very good agreement with Tc,ref = 132 of the reference equation of state for the LJ fluid given by Thol et al [J Phys Chem Ref Data 45, 023101 (2016)]