Improving water desalination via inhomogeneous distribution of [BMIM][BF4] in 2D carbon nanotube networks: Nonequilibrium molecular dynamics simulation
Improving water desalination via inhomogeneous distribution of [BMIM][BF4] in 2D carbon nanotube networks: Nonequilibrium molecular dynamics simulation
复制标题
通过[BMIM][BF4]在二维碳纳米管网络中的不均匀分布改善海水淡化：非平衡分子动力学模拟
DOI：
10.1016/j.molliq.2021.115813
复制
发表时间：
2021-03
影响因子：
6
通讯作者：
Hantao Liu
中科院分区：
文献类型：
--
作者：
Guangping Lei;Daokun Chen;Xueqing Zhang;Hantao Liu
通过合理设计纳米多孔膜来提高水的脱盐性能是解决全球淡水资源短缺的一个很有前途的选择。本文构建了不同孔径的二维碳纳米管网络，并通过非平衡态分子动力学模拟系统地评价了其脱盐性能。与传统反渗透膜相比，具有更小孔隙的2D碳纳米管网络可以有效提高透水性，盐截留率为100%。此外，2D CNT网络的透水性可以通过利用其中空结构引入1-正丁基-3-甲基咪唑四氟硼酸盐（[BMIM][BF 4]）分子来进一步调节。有趣的是，当[BMIM][BF 4]含量较低时，[BMIM][BF 4]分子倾向于形成团簇并不均匀地分布在孔周围，这对孔附近的水分子施加了不对称力，从而有助于调节其偶极取向。结果，与中空和完全填充的2D CNT网络相比，具有半填充的[BMIM][BF 4]的2D CNT网络的透水性增加超过22.14%。因此，为膜孔周围的水分子提供不对称力是提高水渗透性的有效途径，这为下一代脱盐膜的设计提供了清晰的愿景。
Improving water desalination performance by rational design of nanoporous membrane is a promising alternative to solve global freshwater shortage. Herein, 2D carbon nanotube (CNT) networks with various pore sizes were constructed and their water desalination performances were systematically evaluated by nonequilibrium molecular dynamics simulations. Compared with the conventional reverse osmosis membranes, the 2D CNT network with smaller pores can effectively promote water permeability with 100% salt rejection. In addition, the water permeability of 2D CNT network can be further adjusted through incorporation of 1-n-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) molecules by taking advantage of its hollow structure. Interestingly, the [BMIM][BF4] molecules tended to form a cluster and inhomogeneously distributed around pores when its content was low, which exert an asymmetric force on water molecules near the pores, thus facilitates to tune their dipole orientation. As a result, compared to the hollow and full-filled 2D CNT networks, the water permeability of the one with half-filled [BMIM][BF4] increased by over 22.14%. Therefore, providing asymmetric forces for water molecules around membrane pores is an effective approach to improve water permeability, which provides a clear vision for the design of next-generation desalination membranes.
登录
查看更多内容
影响因子：
8.6
作者：
Terrones, M;Banhart, F;Ajayan, PM
通讯作者：
Ajayan, PM
影响因子：
9.5
作者：
T. Lee;Min Yong Lee;Hee Dae Lee;Ji Soo Roh;Hyo Won Kim;H. Park
通讯作者：
T. Lee;Min Yong Lee;Hee Dae Lee;Ji Soo Roh;Hyo Won Kim;H. Park
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
7.2
作者：
Jun Huo;Wen-bo Qi;Hongda Zhu;Boyun Yang;G. He;J. Bao;Xiaopeng Zhang;Xiaoming Yan;Li Gao
通讯作者：
Jun Huo;Wen-bo Qi;Hongda Zhu;Boyun Yang;G. He;J. Bao;Xiaopeng Zhang;Xiaoming Yan;Li Gao
DOI：
10.1021/acs.langmuir.5b04161
发表时间：
2016-01
期刊：
Langmuir : the ACS journal of surfaces and colloids
影响因子：
--
作者：
Fereshte Taherian;F. Leroy;L. Heim;E. Bonaccurso;N. V. D. van der Vegt
通讯作者：
Fereshte Taherian;F. Leroy;L. Heim;E. Bonaccurso;N. V. D. van der Vegt