Dahanayaka Madhavi, Liu Bo, Hu Zhongqiao, Chen Zhong, Law Adrian Wing-Keung, Zhou Kun
Environmental Process Modeling Center, Nanyang Environment and Water Research Institute, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore.
School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore.
Phys Chem Chem Phys. 2017 Mar 22;19(12):8552-8562. doi: 10.1039/c7cp00389g.
The effect of the electric field and surface morphology of corrugated graphene (GE) layers on their capacitive deionization process is studied using molecular dynamics simulations. Deionization performances are evaluated in terms of water flow rate and ion adsorption and explained by analysing the water density distribution, radial distribution function and distribution of the ions inside the GE layers. The simulation results reveal that corrugation of GE layers reduces the water flow rate but largely enhances ion adsorption in comparison to the flat GE layers. Such enhancement is mainly due to the adsorption of ions on the GE layers due to the anchoring effect in the regions with wide interlayer distances. Moreover, it reveals that the entrance configuration of the GE layers also has a significant effect on the performance of deionization. Overall, the results from this study will be helpful in designing effective electrode configurations for capacitive deionization.
利用分子动力学模拟研究了波纹状石墨烯（GE）层的电场和表面形态对其电容去离子过程的影响。根据水流量和离子吸附来评估去离子性能，并通过分析GE层内的水密度分布、径向分布函数和离子分布来解释。模拟结果表明，与平坦的GE层相比，GE层的波纹降低了水流量，但大大增强了离子吸附。这种增强主要是由于离子在层间距较宽区域的锚定效应而吸附在GE层上。此外，研究还表明，GE层的入口构型对去离子性能也有显著影响。总体而言，本研究结果将有助于设计用于电容去离子的有效电极构型。
