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Optimal Molecular Dynamics System Size For Increased Precision And Efficiency For Epoxy Materials, Khatereh Kashmari, Sagar Patil, Josh Kemppainen, Shankara Gowtham, Gregory Odegard

Michigan Tech Publications, Part 2

Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical properties of polymer resins at the nanometer length scale, which is particularly important for efficient computationally driven design of advanced composite materials and structures. Because of the statistical nature of modeling amorphous materials on the nanometer length scale, multiple MD models (replicates) are typically built and simulated for statistical sampling of predicted properties. Larger replicates generally provide higher precision in the predictions but result in higher simulation times. Unfortunately, there is insufficient information in the literature to establish guidelines between MD model size and the resulting precision in predicted …