Test Data on the Mechanical and Electrical Properties of CC-CFP, along with DFT Models and Computational Results

This dataset can be used to validate the mechanical properties, mechanical-to-electrical energy conversion characteristics, environmental adaptability, durability, and damage sensing capabilities of CC-CFP, and supports the reproduction and further analysis of related graphs.</p><p><br></p><p dir="ltr">DFT Models and Computational Results</p><p><br></p><p dir="ltr">This dataset contains density functional theory (DFT) models, computational data, and visualization results used to study the electrostatic properties at the PVA–PTFE interface and the triboelectric generation mechanism.

Calculations were performed using the ORCA program, with geometric optimization and single-point calculations carried out at the B3LYP-D3/def2-TZVP(–f) theoretical level, combined with the def2/J auxiliary basis set, the RIJCOSX approximation, and strict SCF convergence criteria. The data covers systems consisting of isolated PVA, isolated PTFE, and the PVA–PTFE composite interface, including optimized atomic coordinates, cubic grid files for electron density and electrostatic potential, ORCA wavefunction files, as well as WFn and WFX files suitable for further analysis using software such as Multiwfn.

The computational results include molecular electrostatic potential distributions, interfacial charge density differences, and reduced density gradient (RDG) analyses, accompanied by corresponding structural models, scatter plots, and visualizations. These data can be used to analyze weak interactions—such as electrostatic polarization, charge transfer, and van der Waals forces—at the PVA–PTFE interface, providing a theoretical basis for explaining the microscopic origins of the CC-CFP electrical response.</p>