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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| Vydané v: | International journal of heat and mass transfer Ročník 247; s. 127109 |
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| Hlavní autori: | , , |
| Médium: | Journal Article |
| Jazyk: | English |
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Elsevier Ltd
01.09.2025
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| ISSN: | 0017-9310 |
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| Abstract | 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. |
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| AbstractList | 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. |
| ArticleNumber | 127109 |
| Author | Fan, Jianren Arampour, Meysam E. Jin, Hanhui |
| Author_xml | – sequence: 1 givenname: Meysam E. surname: Arampour fullname: Arampour, Meysam E. organization: School of Aeronautics and Astronautics, Zhejiang University, Hangzhou, 310027, China – sequence: 2 givenname: Hanhui orcidid: 0000-0003-4922-4200 surname: Jin fullname: Jin, Hanhui email: enejhh@emb.zju.edu.cn organization: School of Aeronautics and Astronautics, Zhejiang University, Hangzhou, 310027, China – sequence: 3 givenname: Jianren surname: Fan fullname: Fan, Jianren organization: State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou, 310027, China |
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| Keywords | Molecular dynamics Molecular-scale interactions Energy states Mean free path Lennard-Jones potential Self-diffusion |
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