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

ME Arampour and HH Jin and JR Fan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 247, 127109 (2025).

DOI: 10.1016/j.ijheatmasstransfer.2025.127109

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 (a, e) and molecular energy states (EK, EP) 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.

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