The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. In the present work, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated multidimensional fields such as the temperature field in a discrete spatial domain. It is demonstrated in this work that monitoring the information entropy of the atom position matrix provides a clear indicator of reaching steady state in radiation damage simulations, non-equilibrium molecular dynamics thermal conductivity computations, and simulations of Poiseuille and Couette flow in nanochannels. A main advantage of the present technique is that it is non-local and relies on fundamental quantities available in all molecular dynamics simulations. Unlike monitoring average temperature, the technique is applicable to simulations that conserve total energy such as reverse non-equilibrium molecular dynamics thermal conductivity computations and to simulations where energy dissipates through a boundary as in radiation damage simulations. The method is applied to simulations of iron using the Tersoff/ZBL splined potential, silicon using the Stillinger–Weber potential, and to Lennard–Jones fluid. Its applicability to both solids and fluids shows that the technique has potential for generalization to other areas in molecular dynamics.
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7 October 2020
Research Article|
October 05 2020
Method of information entropy for convergence assessment of molecular dynamics simulations
Khaled Talaat
;
Khaled Talaat
a)
1
Nuclear Engineering Department, University of New Mexico
, Albuquerque, New Mexico 87106, USA
a)Author to whom correspondence should be addressed: [email protected]
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Benjamin Cowen
;
Benjamin Cowen
2
Sandia National Laboratories
, Albuquerque, New Mexico 87185, USA
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Osman Anderoglu
Osman Anderoglu
1
Nuclear Engineering Department, University of New Mexico
, Albuquerque, New Mexico 87106, USA
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a)Author to whom correspondence should be addressed: [email protected]
J. Appl. Phys. 128, 135102 (2020)
Article history
Received:
June 19 2020
Accepted:
September 18 2020
Citation
Khaled Talaat, Benjamin Cowen, Osman Anderoglu; Method of information entropy for convergence assessment of molecular dynamics simulations. J. Appl. Phys. 7 October 2020; 128 (13): 135102. https://doi.org/10.1063/5.0019078
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