反渗透过程中双壁碳纳米管通水阻盐性能的分子-IngentaConnect.PDF

物理化学学报(Wuli Huaxue Xuebao) June Acta Phys. -Chim. Sin. 2015, 31 (6), 1025-1034 1025 [Article] doi: 10.3866/PKU.WHXB201504141 反渗透过程中双壁碳纳米管通水阻盐性能的分子动力学模拟 谌庄琳 贺高红 张 宁* 郝 策 (大连理工大学石油与化学工程学院, 辽宁盘锦124221) 摘要: 采用分子动力学模拟方法, 探究了非常规双壁碳纳米管(DWCNT)在反渗透过程中, 不同内外管间距对 管道内水分子与盐离子运动行为的影响. 本文采用0.5 mol ∙L-1 氯化钠水溶液模拟海水, 内管始终采用CNT(8, 8)型, 并对盐水层施加恒力模拟反渗透压. 重点考察盐离子数量分布与通水情况, 计算水分子平均力势, 并分析 水分子氢键寿命与偶极矩分布. 结果表明, 管间距不仅影响上述各项性质, 还会改变盐离子与水分子在碳管中 的渗透特性. 模拟结果显示, 小尺寸DWCNT 可以有效实现盐水分离但水通量较小, 大尺寸DWCNT 的水容量 较大但阻盐效率不高, 而中尺寸DWCNT (即: 管间距为0.815 nm)则具有最佳的通水阻盐性能. 本文试图从分 子层面揭示了DWCNT 通水阻盐机理, 并为人们设计新型海水淡化渗透膜提供理论指导. 关键词: 双壁碳纳米管; 分子动力学模拟; 管间距; 反渗透; 海水淡化 中图分类号: O649 Molecular Dynamics Simulation of Reverse-Osmotic Salt Rejection and Water Transport through Double-Walled Carbon Nanotube SHEN Zhuang-Lin HE Gao-Hong ZHANG Ning* HAO Ce (School of Petroleum and Chemical Engineering, Dalian University of Technology, Panjin 124221, Liaoning Province, P. R. China) Abstract: Molecular dynamics simulation was used to study the effect of the outer-wall on water flux in the inner channel by varying the inter-layer spacing of unconventional double-walled carbon nanotube (DWCNT) under reverse-osmosis conditions. Salt rejection and the water transport behavior inside the DWCNT were also examined. In the simulation, 0.5 mol ∙L-1 NaCl aqueous solution was used to mimic seawater, and the chiral index of the inner-wall was fixed at (8, 8). A constant force on the salt solution produced pressure. Calculation of the number density profile of