Prediction of the viscosity of water confined in carbon nanotubes

HW Zhang and HF Ye and YG Zheng and ZQ Zhang, MICROFLUIDICS AND NANOFLUIDICS, 10, 403-414 (2011).

DOI: 10.1007/s10404-010-0678-0

In this paper, the viscosity of water confined in single-walled carbon nanotubes (SWCNTs) with the diameter ranging from 8 to 54 is evaluated, which is crucial for the research on the nanoflow but difficult to be obtained. An "Eyring-MD" (molecular dynamics) method combining the Eyring theory of viscosity with the MD simulations is proposed to tackle the particular problems. For the critical energy which is a parameter in the "Eyring-MD" method, the numerical experiment is adopted to explore its dependence on the temperature and the potential energy. To demonstrate the feasibility of the proposed method, the viscosity of water at high pressure is computed and the results are in reasonable agreement with the experimental results. The computational results indicate that the viscosity of water inside SWCNTs increases nonlinearly with enlarging diameter of SWCNTs, which can reflect the size effect on the transports capability of the SWCNTs. The trend of the viscosity is well explained by the variation of the hydrogen bond of the water inside SWCNTs. A fitting equation of the viscosity of the confined water is given, which should be significant for recognizing and studying the transport behavior of fluid through the nanochannels.

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