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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. [ABSTRACT FROM AUTHOR]

Previous approaches to measure the through-thickness Young's modulus of a composite laminate often employed complicated specimens and test procedures, so very few through-thickness Young's moduli were reported. An efficient spherical nanoindentation approach was developed to measure the through-thickness Young's moduli of a woven fibric glass-fiber composite laminate. In this paper, the same approach is extended to the modulus measurement of four carbon fiber/epoxy IM7/937-7 laminates with complicated stacking sequences. The measured through-thickness Young's moduli were consistent with the transverse Young's modulus of the same composite system. Results show that the stacking sequences have little influence on the through-thickness Young's moduli, which could be explained by classical lamination theory for a thin composite laminate. [ABSTRACT FROM AUTHOR]