A molecular dataset for the shear deformation of thermoplastic structural materials
The first molecular dynamics (MD) simulation dataset is reported for the interfacial shear behavior of carbon fiber/thermoplastic composites (CFRTPs), aimed at overcoming the critical interfacial problem that limits their high-end applications such as aerospace and new energy vehicles. The study features two key advances. First, we use the newly developed CHONSi-2024 reactive force field (ReaxFF), which provides high-precision parameters specifically for CFRTP interfacial systems. Second, the atomic models are constructed based on experimental characterization data and rigorously validated across multiple parameters, including shear modulus, yield behavior, stress-strain curves, and fracture morphology, ensuring quantitative agreement with experimental results. This dataset provides a complete record of the simulations, encompassing atomic trajectories, local structural changes, interfacial stress-strain responses, and system thermodynamic behaviors. These data offer direct atomic-scale insights into the interfacial strengthening mechanisms. The generated trajectories are compatible with mainstream software for visualization and analysis. Moreover, the dataset constitutes a high-quality resource for developing machine learning force fields, building structure-property relationships, and enabling the predictive modeling and high-throughput screening of composite interfaces. This dataset is anticipated to advance the fundamental understanding of composite interfaces and facilitate the rational design of high-performance CFRTPs.