Molecular transportation phenomena of simple liquids through a nanoporous graphene membrane

Hasan, Mohammad Rashedul; Kim, BoHung

doi:10.1103/physreve.102.033110

Cited by 12 publications

(25 citation statements)

References 73 publications

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“…64−66 This density layering diminishes at an approximately 3σ C−Ar distance from the NPGM, consistent with other researchers' findings. 43 Due to the intermolecular force acting between carbon and argon atoms, solid-like density layering is formed near the membrane. 67,68 As the cutoff radius of the interaction strength is approximately 3σ C−Ar , the intermolecular force of carbon atoms is strong enough to establish a peak density adjacent to the membrane within 3σ C−Ar distance from the graphene membrane.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…This phenomenon happens for both side reservoirs, which has also been confirmed by other researchers. 39,43,69,70 The bulk pressure (P bulk ) of each side of the membrane was calculated by averaging the local pressures in the bulk region. The bulk pressure drop (ΔP bulk ) was obtained by…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…55,56 The L-B mixing rule was used in previous studies to predict the intermolecular interaction between nonidentical atoms. 43,57,58 We used the L-B mixing rule for the closest approximation, but the parametric study and the comparison with the experimental results are necessary for further validation. Surface wettability has a significant impact on the flow dynamics and the boundary conditions.…”

Section: ■ Theoretical Backgroundmentioning

confidence: 99%

“…The bin diameter was 10 times smaller than the argon atom's diameter to perceive the wall atom's accurate separation distance to the liquid argon region. 43 Finally, the data were averaged for 1 ns. The density distribution starts from the center of the nanopore and ends in the pore wall.…”

Section: ■ Theoretical Backgroundmentioning

confidence: 99%

“…41 Later, Heiranian et al attributed this overestimation to the finite slippage at the edge of the pore, and they modified the Sampson equation for hydrodynamic resistance with local viscosity and slippage. 42 Correspondingly, Hasan and Kim 43 suggested that interfacial viscosity, interfacial pressure drop, and slip velocity need to be considered while calculating the velocity distribution inside an NPGM using the Sampson velocity equation.…”

Section: ■ Introductionmentioning

confidence: 99%

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Scale Effect on Simple Liquid Transport through a Nanoporous Graphene Membrane

Hossain

Kim

2021

Langmuir

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The transport mechanism of a simple liquid through nanoporous graphene membranes (NPGMs) with pores of various diameters has been explored by utilizing nonequilibrium molecular dynamics (NEMD) simulation. The flow is initiated using a pressure-driven flow mechanism that moves the specular reflection wall at a constant velocity. Both the local density peak near the membrane and the pressure drop are dependent on the pore diameter. For accurate calculation of the velocity profile inside the nanopore, we implemented three boundary approaches and local nanoscale variants to see the effect of these factors on the nature of the nanoscale flow. We found an optimized definition of the pore boundary, which minimizes the deviation between MD results and slip-viscosity-modified Sampson’s prediction for nanopores of various diameters. Additionally, we observed that with decreasing pore size, the pore center velocity increases, as does the slip velocity, which we attributed to van der Waals interaction between the liquid and wall atoms inside the nanopore. However, the effects of slip velocity, interfacial viscosity, and pore boundary decay exponentially with increasing pore diameter because of the dominance of van der Waals repulsive forces at the molecular level.

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Section: ■ Results and Discussionmentioning

confidence: 99%