Molecular Dynamics Simulations of CeO2 Nano-Fuel: Thermodynamic and Kinetic Properties

This study explores the thermodynamic and kinetic properties of CeO2 nano-fuels, with a particular focus on the influence of nanoparticle additives on the diffusion and thermal conductivity of C14-based fuel systems. Using molecular dynamics simulations and the COMPASS force field, we model the interactions between C14 molecules and CeO2 nanoparticles, varying nanoparticle size and concentration. Our results reveal that the inclusion of CeO2 nanoparticles leads to significant enhancements in both thermal conductivity (increasing by 9.8–23.6%) and diffusion coefficients (increasing by approximately 140%) within the 20 °C to 100 °C temperature range. These improvements are attributed to the interactions between nanoparticles and fuel molecules, which facilitate more efficient energy and mass transport. Notably, nanoparticles with smaller sizes (0.2 nm and 0.5 nm) exhibit more pronounced effects on both the thermodynamic and kinetic properties than larger nanoparticle analogs (20 nm and 50 nm). The study also highlights the temperature-dependent nature of these properties, demonstrating that nanoparticle additives enhance the fuel’s thermal stability and diffusion behavior, particularly at elevated temperatures. This work provides valuable insights into the optimization of nano-fuel systems, with potential applications in enhancing the performance and efficiency of diesel combustion and heat transfer processes.