RedoxWire-Atlas: Computational Datasets, Python Scripts, and Numerical Results for Electron Transport in Redox-Active Polymer Networks

RedoxWire-Atlas: Computational Datasets and Supporting Materials RedoxWire-Atlas is a computational framework developed to investigate the influence of network geometry, electron-hopping interactions, redox-state distributions, and mediator-specific electrochemical constraints on charge transport in redox-active polymers. This repository provides supporting computational datasets, numerical summaries, selected Python scripts, and scientific figures associated with the study entitled “RedoxWire-Atlas: A Computational Framework for Electron Transport, Network Connectivity, and Electrochemical Constraints in Redox-Active Polymers.” The study considers five redox-mediator families: osmium-containing poly(1-vinylimidazole) hydrogels, TEMPO-functionalized polymers, ferrocene-containing networks, viologen systems, and naphthoquinone-based materials. The deposited materials include: Experimental reference values and computational summaries for osmium-containing networks, including effective electron diffusion, hopping attenuation, and geometric expansion. Numerical verification summaries comparing independent computational formulations. Exploratory electron–ion coupling results for TEMPO-based models. Frozen geometric perturbation results for ferrocene-like networks. Redox-state-dependent network connectivity and exploratory exchange-event results for viologen-containing systems. Published electrochemical reference values for pH-dependent naphthoquinone behavior. Selected Python scripts for generating Figures 5 and 6. Scientific figures, supporting documentation, and a manuscript snapshot. The calculations were designed to distinguish numerically verified model behavior from experimentally calibrated transport predictions. Literature-derived measurements and hypothetical computational parameters are treated separately. Reproducibility and scope: This initial supporting package contains processed numerical summaries and selected figure-generation scripts. It does not yet contain all original simulation scripts, individual network configurations, and complete raw computational outputs required to reproduce every analysis from the initial conditions. These limitations are documented in the included README and reproducibility inventory. The repository is intended to support transparent reporting, independent examination of the available numerical results, and further development of computational descriptions of electron transport in redox-active polymer materials. Associated manuscript: RedoxWire-Atlas: A Computational Framework for Electron Transport, Network Connectivity, and Electrochemical Constraints in Redox-Active Polymers. Author: John Jairo Castillo, Universidad Industrial de Santander, Colombia.