Simple and Convenient Mapping of Molecular Dynamics Mechanical Property Predictions for Strain Rate, Temperature, and Degree of Cure

09 March 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


It is well-known that all-atom molecular dynamics (MD) predictions of mechanical properties of thermoset resins suffer from multiple accuracy issues associated with their viscous nature. The nanosecond simulation times of MD simulations do not allow for the direct simulation of the molecular conformational relaxations that occur under laboratory time scales. This adversely affects the prediction of mechanical properties at realistic strain rates, intermediate degrees of cure, and elevated temperatures. An efficient method of correcting such MD predictions of elastic properties is proposed and demonstrated. The phenomenological approach is used to map the predictions of Young's modulus and Poisson's ratio for a DGEBF/DETDA epoxy system to the corresponding laboratory-based properties for intermediate degrees of cure and temperatures above and below the glass transition temperature. The approach uses characterization data from dynamical mechanical analysis temperature sweep experiments. The mathematical formulation and experimental characterization of the mapping are described, and the resulting corrections to the predicted elastic properties for various degrees of cure and temperatures are compared with the experiment. This mapping is particularly important to mitigate the strain-rate effect associated with MD predictions, as well as to accurately predict mechanical properties at elevated temperatures and intermediate degrees of cure to facilitate accurate and efficient composite material process modeling.


molecular dynamics


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