Comprehensive investigation of multifunctional polyaniline/reduced graphene oxide nanocomposites synthesized from deep eutectic solvents: experimental, RSM, ANN and computational studies

Abstract

This work reports a comprehensive investigation into the synthesis, modeling, and characterization of multifunctional polyaniline/reduced graphene oxide (PANI/rGO) nanocomposites, with a focus on their synthesis using deep eutectic solvents (DES). Leveraging an in situ chemical polymerization method, PANI/rGO nanocomposites were successfully synthesized, introducing a novel approach employing DES as the electrolyte. The study utilized response surface methodology (RSM), artificial neural networks (ANN), and molecular simulation techniques to model, optimize, and characterize the nanocomposites comprehensively. RSM analysis disclosed the impact of APS/ANI molar ratio, rGO loading, and polymerization time on electrical conductivity, with optimal conditions identified: APS/ANI molar ratio of 0.75, 3 wt% rGO loading, and a 6-hour polymerization time, yielding a high electrical conductivity of 4.975 × 10⁻³ S cm⁻¹. Integration of ANN techniques enhanced predictive accuracy, reaching an electrical conductivity of 4.988 × 10⁻³ S cm⁻¹, surpassing RSM. Characterization techniques including UV-vis, PL, Raman, FTIR, and XRD highlighted structural changes, while XPS analysis revealed intensified C–N peaks in PANI/rGO, indicating a denser nanocomposite coating. Electrochemical studies showcased superior capacitance at 145.79 F g⁻¹, surpassing individual components, and TGA analysis revealed enhanced thermal stability. Molecular-level insights provided a nuanced understanding of the PANI–rGO system through FMO, COSMO-RS, NCI, and QTAIM analyses. The study not only presents an innovative synthesis method but also positions PANI/rGO nanocomposites as promising materials for supercapacitors and gas sensors, offering potential for advancements in green chemistry and eco-friendly innovations.