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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. 相似文献
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We design a nunchakus-like tracer and investigate its self-adaptive behavior in an active Brownian particle (ABP) bath via systematically tuning the self-propelled capability and density of ABPs. Specifically, the nunchakus-like tracer will have a stable wedge-like shape in the ABP bath when the self-propelled force is high enough. We analyze the angle between the two arms of the tracer and the velocity of the joint point of the tracer. The angle exhibits a non-monotonic phenomenon as a function of active force. However, it increases with density of ABPs increasing monotonically. A simple linear relationship between the velocity and the self-propelled force is found under the highly active force. In other words, the joint points of the tracer diffuse and the super-diffusive behavior can make the relation between the self-propelled force and the density of ABPs persist longer. In addition, we find that the tracer can flip at high density of ABPs. Our results also suggest the new self-adaptive model research of the transport properties in a non-equilibrium medium. 相似文献
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