Pore Size Dependence of Permeability in Bicontinuous Nanoporous Media
C Liu and PS Branicio, LANGMUIR, 37, 14866-14877 (2021).
In this work, we employ many-body dissipative particle dynamics (mDPD) simulations to investigate the fluid flow process through bicontinuous nanoporous media, which are representative models for a broad class of nanoporous materials. The mDPD formulation includes attractive and repulsive interactions describing accurately fluid-fluid and fluid-solid interactions. As a mesoscale simulation method, mDPD can bridge the length and time scale gap between continuum and atomistic simulations. The bicontinuous nanoporous models are constructed considering a defined morphology, the porosity level, and varying pore sizes in the range from 3.41 to 13.63 nm. All models have a 0.65 porosity level and the same topology. The models provide a stochastic description of the morphology and pore size distribution and allow for a direct investigation of the dependence of permeability on the average pore size. The stationary nanoporous models are filled with fluid particles, and flow is induced by the action of confining pistons. Simulation results, obtained by imposing different pressure differences on the surfaces of the nanoporous media, indicate a linear pressure drop within the nanoporous model. Regardless of the complexities and different scales of the porous media considered, the steady-state fluid flow through the nanoporous models is proportional to the pressure gradient applied, in agreement with Darcy's law. The calculated pore size dependence of permeability is well described by the Hagen-Poiseuille law, considering a single shape correction factor that accounts for the flow resistance due to the complex nanoporous morphology. This work highlights the effect of the average pore size of a complex stochastic bicontinuous nanoporous medium on fluid properties. The results indicate rather a relatively simple dependence of permeability on the average pore size. The novel method we employ to generate the stochastic bicontinuous nanoporous structure allows the control of different geometric features that can be explored in future studies.
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