Wu Bin, Song Zailing, Xiang Yuanyi, Sun Haili, Yao Haiyun, Chen Junlang
College of Mathematics and Computer Science, College of Optical, Mechanical and Electrical Engineering, Zhejiang A&F University, Lin'an, Hangzhou 311300, China.
Radiation Monitoring Technical Center of Ministry of Ecology and Environment, State Environmental Protection Key Laboratory of Radiation Monitoring, Key Laboratory of Radiation Monitoring of Zhejiang Province, Hangzhou 310012, China.
ACS Omega. 2024 May 15;9(21):22851-22857. doi: 10.1021/acsomega.4c01208. eCollection 2024 May 28.
Utilizing molecular dynamics simulations, we examined how varying pore sizes affect the desalination capabilities of MoS membranes while keeping the total pore area constant. The total pore area within a MoS nanosheet was maintained at 200 Å, and the single-pore areas were varied, approximately 20, 30, 40, 50, and 60 Å. By comparing the water flux and ion rejection rates, we identified the optimal single-pore area for MoS membrane desalination. Our simulation results revealed that as the single-pore area expanded, the water flux increased, the velocity of water molecules passing the pores accelerated, the energy barrier decreased, and the number of water molecules within the pores rose, particularly between 30 and 40 Å. Balancing water flux and rejection rates, we found that a MoS2 membrane with a single-pore area of 40 Å offered the most effective water treatment performance. Furthermore, the ion rejection rate of MoS membranes was lower for ions with lower valences. This was attributed to the fact that higher-valence ions possess greater masses and radii, leading to slower transmembrane rates and higher transmembrane energy barriers. These insights may serve as theoretical guidance for future applications of MoS membranes in water treatment.
利用分子动力学模拟，我们研究了在保持总孔隙面积不变的情况下，不同孔径如何影响二硫化钼（MoS）膜的脱盐能力。二硫化钼纳米片内的总孔隙面积保持在200 Å，单孔面积有所变化，约为20、30、40、50和60 Å。通过比较水通量和离子截留率，我们确定了二硫化钼膜脱盐的最佳单孔面积。我们的模拟结果表明，随着单孔面积增大，水通量增加，水分子通过孔隙的速度加快，能垒降低，孔隙内水分子数量增加，特别是在30至40 Å之间。在平衡水通量和截留率时，我们发现单孔面积为40 Å的二硫化钼膜具有最有效的水处理性能。此外，二硫化钼膜对低价离子的离子截留率较低。这归因于高价离子具有更大的质量和半径，导致跨膜速率较慢且跨膜能垒较高。这些见解可为二硫化钼膜未来在水处理中的应用提供理论指导。
