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. 2022 Oct 20;13(10):1786.
doi: 10.3390/mi13101786.

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene

Chulwoo Park  1 , Ferlin Robinson  1 , Daejoong Kim  1
Affiliations

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene

Chulwoo Park et al. Micromachines (Basel). .

Abstract

In the present work, the effects on water transport due to the orientation of the layer in the multilayered porous graphene and the different patterns formed when the layer is oriented to some degrees are studied for both circular and non-circular pore configurations. Interestingly, the five-layered graphene membrane with a layer separation of 3.5 Å used in this study shows that the water transport through multilayered porous graphene can be augmented by introducing an angle to certain layers of the multilayered membrane system.

Keywords: carbon; graphene; layer orientation; multilayered graphene; pore morphology; porous nanosheet; water transport.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
The computational domain.
Figure 2
Figure 2
Pore shapes and patterns used in the simulation. (a) Circular shaped pore; (b) non-circular shaped pore; (c) representation of base pattern; (d) representation of pattern 1; (e) representation of pattern 2; (f) representation of pattern 3. Angled graphene sheets are represented in cyan color.
Figure 2
Figure 2
Pore shapes and patterns used in the simulation. (a) Circular shaped pore; (b) non-circular shaped pore; (c) representation of base pattern; (d) representation of pattern 1; (e) representation of pattern 2; (f) representation of pattern 3. Angled graphene sheets are represented in cyan color.
Figure 3
Figure 3
The cumulative molecule (water) passage through multilayered graphene nanopore (a) circular pore with pattern 1 (b) Non-circular pore with pattern 1 (c) circular pore with pattern 2 (d) Non-circular pore with pattern 2 (e) circular pore with pattern 3 (f) Non-circular pore with pattern 3.
Figure 4
Figure 4
Free energy of occupancy fluctuations of water molecules inside the nanopore (a) circular pore with pattern 1 (b) Non-circular pore with pattern 1 (c) circular pore with pattern 2 (d) Non-circular pore with pattern 2 (e) circular pore with pattern 3 (f) Non-circular pore with pattern 3.
Figure 5
Figure 5
(a) Radial distribution function (RDF) of water molecules inside the circular pore with pattern 1 (b) density of water molecules inside the circular pore for pattern 1 (c) Radial distribution function (RDF) of water molecules inside the Non−circular pore with pattern 1 (d) density of water molecules inside the Non-circular pore for pattern 1.
Figure 6
Figure 6
Interaction energy between the carbon atoms of the pore with the oxygen atoms of water molecules and the interaction force along Z−direction for the pattern 1 (a) circular porous membrane (b) non-circular porous membrane.
See this image and copyright information in PMC

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