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

Abstract

Test Data on the Mechanical and Electrical Properties of CC-CFPThis dataset contains raw test data on the mechanical properties and electrical output of CC-CFP specimens. It consists of 14 worksheets corresponding to the relevant figures and tables in the main text and supplementary materials. The mechanical data include fracture energy, flexural strength, and the stress-deflection curve from three-point bending tests, and includes comparative data for materials such as CC-CFP, CC, and ordinary concrete. The electrical data include voltage, current, and charge transfer responses under various conditions—such as different fiber-mesh spacings, applied forces, excitation frequencies, contact areas, temperatures, humidity levels, and counterface materials—as well as test results for capacitance charging, cyclic durability, vibration molding, specimen damage, and impact cycling. In addition, the dataset includes Morse code voltage waveforms generated by mechanical tapping of CC-CFP, comprising coded signals for the 26 letters of the English alphabet and select representative information. 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. DFT Models and Computational Results 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.