Kargar M, Khashei Varnamkhasti F, Lohrasebi A
Department of Physics, University of Isfahan, Isfahan, 8174673441, Iran.
School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Tehran, 193955531, Iran.
J Mol Model. 2018 Aug 18;24(9):241. doi: 10.1007/s00894-018-3774-9.
Multilayer graphene membranes could be considered as an efficient membrane in water desalination processes based on the reverse osmosis (RO) method. In this study, we designed multilayer graphene channels using the molecular dynamics (MD) simulation approach. The effects of different parameters, such as channel width and length, and the pressure on the operation of the designed channels were examined, in the absence and presence of electric fields with various amplitudes and directions. The results indicated that the ion separation and water flow through the channels were modified under the application of the electric fields. Additionally, it has been shown that salt rejection and water flow could be controlled by the channel's structural parameters mentioned above. The obtained results of this study at the molecular level can improve the knowledge of designing membranes for water purification processes. Graphical abstract Using MD method a multilayer graphene membrane was designed to separate Na and Cl ions from a NaCl solution by the aid of external electric field, which can significantly effect the membrane operation.
多层石墨烯膜可被视为基于反渗透(RO)方法的水脱盐过程中的一种高效膜。在本研究中,我们使用分子动力学(MD)模拟方法设计了多层石墨烯通道。在不存在和存在不同幅度和方向电场的情况下,研究了诸如通道宽度和长度以及压力等不同参数对所设计通道运行的影响。结果表明,在施加电场时,离子分离和水通过通道的流动会发生改变。此外,已经表明盐截留率和水流可以通过上述通道的结构参数来控制。本研究在分子水平上获得的结果可以增进对水净化过程中膜设计的认识。图形摘要 使用MD方法设计了一种多层石墨烯膜,借助外部电场从NaCl溶液中分离Na和Cl离子,这会显著影响膜的运行。