Graphene is one of the most attractive two-dimensional materials that can be used for efficient desalination due to its ideal physical properties and high performance in ion selectivity and salt rejection. Here, in this paper, molecular dynamics simulations were applied to investigate the possibility of using a parallel nanopore system to pump ions so that the ions of both cation and anion species in the middle compartment could be evacuated at an extremely rapid rate. By building hexagonal parallel single-layer graphene films with spacing of 3.0 nm and changing the pore numbers and surface charge densities of the nanopores, the efficiency of desalination could be well controlled. It is found that the ion concentration decreases exponentially with time. The more the number of nanopore is, the stronger the surface charge density of nanopore is, the evacuation of ions in the middle compartment is more obvious, offering a new means for controlling the desalination efficiency. The simulations performed here provide theoretical insights for designing and fabricating high efficient and less energy consumption graphene desalination devices in the future.

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基于平行纳米孔系统的高效海水淡化

石墨烯是最具吸引力的二维材料之一，由于其理想的物理性能和离子选择性和脱盐性能，可用于高效脱盐。在这里，在本文中，应用分子动力学模拟来研究使用平行纳米孔系统泵送离子的可能性，以便中间隔室中的阳离子和阴离子物质的离子可以以极快的速度排出。通过构建间距为3.0 nm的六边形平行单层石墨烯薄膜，并改变纳米孔的孔数和表面电荷密度，可以很好地控制脱盐效率。发现离子浓度随时间呈指数下降。纳米孔的数量越多，纳米孔的表面电荷密度越强，中间隔室的离子排空更加明显，为控制脱盐效率提供了新的手段。这里进行的模拟为未来设计和制造高效、低能耗的石墨烯脱盐装置提供了理论见解。