氧化石墨烯膜间距对电渗析空气除湿特性影响的分子动力学研究

doi:10.11949/0438-1157.20201488

摘要/Abstract

摘要：

电渗析空气除湿技术利用高压电场为气体分子荷电，通过多孔氧化石墨烯膜实现水分子和其他带电分子，如氧气分子的分离。双层膜间距将影响到气体分子的传输特性和热力学性质，本文采用分子动力学研究了带电后的水分子和氧气分子在不同膜间距下通过膜的扩散及吸附现象。结果表明：膜层间距主要影响层间氢键形成方式，继而影响多孔氧化石墨烯膜与气体分子间吸附能，存在最佳层间距离1.25 nm，水分子渗透效果最佳，气体选择性达到最高，为1.14，较无电场时扩大了3倍。

关键词: 分离, 分子模拟, 动力学模型, 扩散

Abstract:

The electrodialysis based air dehumidification technology utilizes a high-voltage electric field to charge gas molecules, and realizes the separation of water molecules and other charged molecules, such as oxygen molecules, through nanoporous graphene oxide membranes. The interlayer spacing between the double-layered membrane will affect the transport characteristics and thermodynamic properties. This paper adopts Molecular Dynamics simulation to study the diffusion and adsorption of charged water and oxygen molecules through the membrane with different membrane spacings. The results show that the membrane spacing mainly affects the formation of interlayer hydrogen bonds, and consequently affects the adsorption energy between the nanoporous graphene oxide and gas molecules. There exists an optimal interlayer distance of 1.25 nm, resulting in the best water molecule penetration performance that the selectivity of water/oxygen has achieved the highest value of 1.14, a three times increasement compared to the case without an electric field.

Key words: separation, molecular simulation, kinetic modeling, diffusion

中图分类号:

TU 834

张牧星, 张小松, 丁烨, 宋翼. 氧化石墨烯膜间距对电渗析空气除湿特性影响的分子动力学研究[J]. 化工学报, 2021, 72(S1): 63-69.

ZHANG Muxing, ZHANG Xiaosong, DING Ye, SONG Yi. Molecular dynamics study on influence of interlayer spacing of nanoporous graphene oxide membrane on electrodialysis based air dehumidification[J]. CIESC Journal, 2021, 72(S1): 63-69.

图/表 7

图1 单层多孔GO膜模型

Fig.1 Single-layer nanoporous GO membrane model

图2 混合气体分子在2NPGO膜中扩散-吸附模型

Fig.2 Diffusion-adsorption model of mixed gas molecules in 2NPGO membrane

图3 混合气体分子运动快照图（5000 ps）

Fig.3 Snapshots of mixed gas molecule motion (5000 ps)

图4 气体分子自扩散系数随层间距的变化

Fig.4 Change of gas molecule self-diffusion coefficient with the interlayer spacing

图5 气体分子与2NPGO膜间吸附能随层间距的变化

Fig.5 Change of the adsorption energy between gas molecules and 2NPGO film with the interlayer spacing

图6 在不同区域内气体分子数随层间距的变化

Fig.6 Change of number of gas molecules with interlayer spacing in different regions

图7 气体选择性和渗透率随层间距的变化

Fig.7 Gas selectivity and permeability change with interlayer spacing

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