Thermal-electrical multiphysics modeling of ZnO/mesoporous carbon nanocomposite anodes for lithium-ion batteries.

The growing demand for high-performance lithium-ion batteries necessitates electrode materials capable of simultaneously delivering high capacity, stable charge transport, and effective thermal management, particularly in thick-electrode architectures used in next-generation energy systems. This study introduces a tailored multiphysics modeling framework to analyze the thermal-electrical behavior of ZnO/mesoporous carbon (ZnO/MC) nanocomposite anodes, which combine the high theoretical capacity of ZnO with the conductive, porous, and thermally robust character of mesoporous carbon. Using a particle-resolved COMSOL geometry that explicitly embeds discrete ZnO nanoparticles within a mesoporous carbon matrix, the model integrates transient heat conduction, Joule heating, exothermic conversion-reaction heat, temperature-dependent electrical conductivity, and realistic interfacial resistance effects. This material-specific approach addresses limitations of conventional homogenized or generic battery simulations. Results for a 150 µm electrode cycled at 1C demonstrate an 11.8% reduction in peak temperature (42.8 °C versus 48.5 °C for pure ZnO) and a 21.4% decrease in potential drop (0.09 V versus 0.14 V), driven by enhanced heat dissipation and uniform current pathways provided by the carbon network. Parametric analyses across C-rates and electrode thicknesses further show that ZnO/MC suppresses hotspot formation, minimizes polarization, and maintains transport uniformity even under fast-charging and high-areal-capacity conditions. Validation against experimental CV and EIS data confirms strong reproducibility and accuracy of the coupled model. Overall, this work highlights ZnO/MC as a promising anode material and establishes a robust, extensible multiphysics methodology that advances the understanding and optimization of heterogeneous nanocomposites for safer and higher-efficiency lithium-ion batteries.