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Shengjie WEI, Yuchao LI, Peng SHEN, Yunmin CHEN. Molecular force mechanism of hydrodynamics in clay nanopores[J]. Journal of Zhejiang University Science A, 1998, -1(-1): .
@article{title="Molecular force mechanism of hydrodynamics in clay nanopores",
author="Shengjie WEI, Yuchao LI, Peng SHEN, Yunmin CHEN",
journal="Journal of Zhejiang University Science A",
volume="-1",
number="-1",
pages="",
year="1998",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A2200427"
}
%0 Journal Article
%T Molecular force mechanism of hydrodynamics in clay nanopores
%A Shengjie WEI
%A Yuchao LI
%A Peng SHEN
%A Yunmin CHEN
%J Journal of Zhejiang University SCIENCE A
%V -1
%N -1
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%@ 1673-565X
%D 1998
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A2200427
TY - JOUR
T1 - Molecular force mechanism of hydrodynamics in clay nanopores
A1 - Shengjie WEI
A1 - Yuchao LI
A1 - Peng SHEN
A1 - Yunmin CHEN
J0 - Journal of Zhejiang University Science A
VL - -1
IS - -1
SP -
EP -
%@ 1673-565X
Y1 - 1998
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A2200427
Abstract: The water flow in clay nanopores plays an important role in various engineering applications. In this study, we performed non-equilibrium molecular dynamics (NEMD) simulations to investigate the hydrodynamics properties and molecular force mechanisms of clay nanopores. The simulated dynamic viscosity of water was 0.71±0.05 cP and the hydraulic conductivity was (1.79±0.63), (3.23±0.55), and (5.22±0.34) ×10-11 m/s for h = 3.5, 5.0, and 6.5 nm, respectively. We found that the time-average of total force from clay matrix Fsc basically equals the flow-driving force Fd to maintain a dynamic mechanical equilibrium, so that the water flow can be regarded as equivalent to a simply supported beam with distributed forces acting on it. The driving force fd, the force of crystal layers fs, and the force of cations fc induce the shear strain of pore water, while the force of water molecules fw can be regarded as an internal viscous force resisting it. The van der Waals barrier above the surface and hydraulic gradient lead to distribution differences in water oxygen atoms, which contribute to a net van der Waals resistance component of fs. Meanwhile, the water molecules tend to rotate to generate the electrostatic resistance component of fs and balance the increasing hydraulic gradient. Due to the velocity difference, the water molecules in the slower lamina have a higher tendency to lag and generate a net electrostatic resistance force as well as a net van der Waals driving force on the water molecules in the faster lamina, which together make up the viscous force.
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