Trans-scale influence of molecular states and intermolecular interactions on self-diffusion

Understanding self-diffusion in fluids is critical for advancing material transport theories and optimizing engineering applications. This study employs Molecular Dynamics (MD) simulations to investigate how molecular-scale interactions ($\sigma$, $ϵ$) and molecular energy states ($E_K,E_P$) influence self-diffusion. Building on these insights, a novel mathematical model is developed, incorporating these parameters, and validated against experimental data, achieving superior predictive accuracy over existing models with Average Absolute Deviation (AAD = 0.7%). The findings provide a quantitative framework linking molecular interactions to macroscopic transport phenomena, offering deeper insights into self-diffusion in nano-engineering applications.