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Transport diffusion in one dimensional molecular systems: Power law and validity of Fick’s law
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See supplementary material at http://dx.doi.org/10.1063/1.4935186
for the main algorithms, fixing the number of atoms in reservoirs, the stable mass flux, the stable concentration distribution, the impact of the Lennard-Jones parameters and the selection of Lennerd-Jones parameters for rare gases.[Supplementary Material]
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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
, 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.
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