Kinetic energy control in action-derived molecular dynamics simulations

2003 ◽  
Vol 68 (6) ◽  
Author(s):  
In-Ho Lee ◽  
Jooyoung Lee ◽  
Sangsan Lee
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Control ◽  
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.

Towards an Appropriate Modeling of Energy Balance in Molecular Dynamics Simulations of Confined Lubrication Films

2008 ◽  
Author(s):  
H. Berro ◽  
N. Fillot ◽  
P. Vergne
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Energy Balance ◽  
Kinetic Energy ◽  
Energy Loss ◽  
Molecular Dynamics Simulations ◽  
Thermal Agitation ◽  
New Approach ◽  
Energetic Approach ◽  
Dynamics Simulations

We propose a new approach to the study of friction in molecularly thin films. The instantaneous occurrence of both momentum and thermal kinetic energy diffusions in the film requires a sophisticated energetic approach. This can be done by identifying the energetic terms which are due to thermal agitation or shearing rather than globally thermostating the system. With this approach, it becomes possible to quantify the energy loss due to friction and to describe the local mechanisms of its dissipation inside the liquid and through the interfaces. Implemented, the method can give more accurate results in molecular dynamics simulations of confined films.

Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species

2004 ◽  
Vol 13 (10) ◽  
pp. 1873-1881 ◽  
Author(s):  
Erik Neyts ◽  
A. Bogaerts ◽  
R. Gijbels ◽  
J. Benedikt ◽  
M.C.M. van de Sanden
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Molecular Dynamics Simulations ◽  
Carbon Films ◽  
Diamond Like Carbon ◽  
Dynamics Simulations
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