Transport diffusion in one dimensional molecular systems: Power law and validity of Fick’s law

The transport diffusion in one-dimensional molecular systems is investigated through non-equilibrium molecular dynamics and Monte Carlo methods. We have proposed the power law relationship of the transport diffusion coefficient with the temperature, the mass and the transport length, D* ∝ T*m*−1L*β,...

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Bibliographic Details
Published in:AIP advances 2015-10, Vol.5 (10), p.107145-107145-6
Main Authors: Xu, Zhi-cheng, Zheng, Dong-qin, Ai, Bao-quan, Hu, Bambi, Zhong, Wei-rong
Format: Article
Language:English
Subjects:
Diffusion
Diffusion coefficient
Molecular dynamics
Monte Carlo simulation
Power law
Transport phenomena
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Summary:The transport diffusion in one-dimensional molecular systems is investigated through non-equilibrium molecular dynamics and Monte Carlo methods. We have proposed the power law relationship of the transport diffusion coefficient with the temperature, the mass and the transport length, D* ∝ T*m*−1L*β, where β equals to 0.8 for small systems and zero for large systems. It is found that Fick’s law is valid in long transport length but invalid in short transport length. Our results can provide a new perspective for understanding the microscopic mechanism of the molecular transport phenomena in low-dimensional systems.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.4935186