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 (σ, ϵ) and molecular energy states (EK,EP) influence self-diffu...

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Bibliographic Details
Published in:International journal of heat and mass transfer Vol. 247; p. 127109
Main Authors: Arampour, Meysam E., Jin, Hanhui, Fan, Jianren
Format: Journal Article
Language:English
Published: Elsevier Ltd 01.09.2025
Subjects:
Energy states
Lennard-Jones potential
Mean free path
Molecular dynamics
Molecular-scale interactions
Self-diffusion
Molecular dynamics
Molecular-scale interactions
Energy states
Mean free path
Lennard-Jones potential
Self-diffusion
ISSN:0017-9310
Online Access:Get full text
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Summary: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 (σ, ϵ) 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. •Trans-scale effects of molecular interactions and energy states on self-diffusion are explored.•Roles of mean free path, kinetic energy, and interaction intensity in self-diffusion revealed.•Molecular-scale-based model shows significant advantage over existing self-diffusion models.
ISSN:0017-9310
DOI:10.1016/j.ijheatmasstransfer.2025.127109