scholarly journals dynasor —A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations

2021 ◽  
Vol 4 (2) ◽  
pp. 2000240
Author(s):  
Erik Fransson ◽  
Mattias Slabanja ◽  
Paul Erhart ◽  
Göran Wahnström
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Correlation Functions ◽  
Dynamical Structure ◽  
Current Correlation ◽  
Structure Factors ◽  
Dynamics Simulations

scholarly journals Der Druck bei molekular-dynamischen Simulationen von Ionenflüssigkeiten/ The Pressure in Molecular Dynamics Simulations of Ionic Liquids

1976 ◽  
Vol 31 (9) ◽  
pp. 1068-1072 ◽  
Author(s):  
L. Schäfer ◽  
A. Klemm
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Kinetic Energy ◽  
Potassium Chloride ◽  
Molecular Dynamics Simulations ◽  
Correlation Functions ◽  
Pair Potentials ◽  
Auto Correlation ◽  
Molecular Dynamics Calculations ◽  
Dynamics Simulations

Abstract Precise molecular dynamics calculations on molten potassium chloride have been performed using Born-Mayer-Huggins pair potentials and periodic boxes containing 216 ions. It is found that the function (2 Ek - ψ)/3V, Ek being the kinetic energy, the instantaneous virial and V the volume, respectively, which on averaging yields the pressure, fluctuates by ± 2000 bar due to the fluctuations of the exponential term ψex of ψ .To base the calculated pressure and velocity auto-correlation functions on good statistics, it seems necessary to reduce these fluctuations by increasing the periodic boxes.

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