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. 2024 Sep 30;14(19):1583.
doi: 10.3390/nano14191583.

Investigation into the Simulation and Mechanisms of Metal-Organic Framework Membrane for Natural Gas Dehydration

Qingxiang Song  1 , Pengxiao Liu  2 , Congjian Zhang  3 , Yao Ning  4 , Xingjian Pi  4 , Ying Zhang  4
Affiliations

Investigation into the Simulation and Mechanisms of Metal-Organic Framework Membrane for Natural Gas Dehydration

Qingxiang Song et al. Nanomaterials (Basel). .

Abstract

Natural gas dehydration is a critical process in natural gas extraction and transportation, and the membrane separation method is the most suitable technology for gas dehydration. In this paper, based on molecular dynamics theory, we investigate the performance of a metal-organic composite membrane (ZIF-90 membrane) in natural gas dehydration. The paper elucidates the adsorption, diffusion, permeation, and separation mechanisms of water and methane with the ZIF-90 membrane, and clarifies the influence of temperature on gas separation. The results show that (1) the diffusion energy barrier and pore size are the primary factors in achieving the separation of water and methane. The diffusion energy barriers for the two molecules (CH4 and H2O) are ΔE(CH4) = 155.5 meV and ΔE(H2O) = 50.1 meV, respectively. (2) The ZIF-90 is more selective of H2O, which is mainly due to the strong interaction between the H2O molecule and the polar functional groups (such as aldehyde groups) within the ZIF-90. (3) A higher temperature accelerates the gas separation process. The higher the temperature is, the faster the separation process is. (4) The pore radius is identified as the intrinsic mechanism enabling the separation of water and methane in ZIF-90 membranes.

Keywords: mechanism; metal–organic composite membrane; molecular dynamics simulation; natural gas dehydration; temperature.

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Conflict of interest statement

Author Pengxiao Liu was employed by the company PetroChina Tarim Oilfield Company. The remaining authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.

Figures

Figure 1
Figure 1
Structure of the ZIF-90. Purple: Zn; Red: O; Black: C; Green: N.
Figure 2
Figure 2
The diffusion energy barrier for (a) H2O and (b) CH4.
Figure 3
Figure 3
Adsorption isotherms for (a) CH4 and (b) H2O on ZIF-90 at different temperatures.
Figure 4
Figure 4
MSD (a–c) and diffusion coefficient (d) of CH4 on ZIF-90 at different temperatures. (a) 20 CH4 molecules, (b) 40 CH4 molecules, (c) 60 CH4 molecules. (d) The diffusion coefficient.
Figure 5
Figure 5
MSD (a–c) and diffusion coefficient (d) of H2O on ZIF-90 at different temperatures. (a) 20 H2O molecules, (b) 40 H2O molecules, (c) 60 H2O molecules. (d) The diffusion coefficient.
Figure 6
Figure 6
Schematic diagram of the different regions of the ZIF-90.
Figure 7
Figure 7
The number of H2O molecules in regions A, B, and C changing over time during the process of 100 H2O gas molecules permeating through the ZIF-90 membrane at different temperatures: (a) 300 K, (b) 400 K, (c) 500 K, (d) 600 K, and (e) 900 K.
Figure 8
Figure 8
The number of H2O molecules in regions A, B, and C changing over time during the process of 200 H2O molecules permeating through the ZIF-90 membrane at different temperatures: (a) 400 K, (b) 500 K, (c) 600 K, (d) 900 K.
Figure 9
Figure 9
Number of CH4 molecules in regions A, B, and C changing over time during the process of 100 CH4 gas molecules permeating through the ZIF-90 membrane at different temperatures: (a) 300 K, (b) 400 K, (c) 500 K, (d) 600 K, (e) 900 K.
Figure 10
Figure 10
Number of CH4 molecules in regions A, B, and C changing over time during the process of 200 CH4 gas molecules permeating through the ZIF-90 membrane at different temperatures: (a) 300 K, (b) 400 K, (c) 500 K, (d) 600 K.
Figure 11
Figure 11
Final state simulation snapshots of the gas mixture (100 H2O and 100 CH4) permeating through the ZIF-90 membrane at (a) 400 K, (b) 500 K, (c) 600 K, and (d) 900 K for 5 ns. (Grey: C; White: H; Red: O).
Figure 12
Figure 12
Number of H2O molecules in regions A, B, and C changing over time during the process of the mixture gas (100 H2O and 100 CH4) permeating through the ZIF-90 membrane at different temperatures: (a) 400 K, (b) 500 K, (c) 600 K, (d) 900 K.
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