Study on mechanical and tribological properties of polytetrafluoroethylene and graphene oxide reinforced epoxy coatings based on MD simulation

There are significant differences between the mechanical and tribological data of polymer coatings obtained from molecular dynamics(MD) calculations and those from actual experiments. To reduce the gap between MD calculations and experimental results, five types of EP/PTFE coatings with different GO contents were prepared. The tribological properties of these five coatings were calculated, and real experiments were conducted. By analyzing the microscopic morphological characteristics and mechanical properties of the coatings, the reasons for the differences between MD data and actual experimental results were discussed. An empirical predictive model was innovatively developed. This model incorporates a nonlinear correction term for GO content. The model successfully established a quantitative mapping relationship between the microscopic simulated wear rate and the macroscopic experimental wear rate. The highest error between its predicted values and the experimental data of all samples in this study was only 2.85 %, with a coefficient of determination as high as 0.9978. Blind testing was performed using an independently prepared 3 wt% GO sample, and the prediction error of the model was only 3. 05 %. Compared to simple MD calculations, the quantitative predictive mathematical formula established in this study provides a more accurate research method for coating design and screening. • A quantitative predictive model between experiments and MD was developed. • The model achieved a prediction error of no more than 2.85 % for all samples. • MDsimulations indicate that GO alters the interfacial interaction energy and shear behavior.