通过向“扶手椅”型(10,10)碳纳米管一端添加不同数量的COO-和NH3+修饰基团建立连续的碳纳米管膜模型,利用分子动力学模拟的方法研究了80 MPa水压力下Li+和Mg2+在膜中的通量和密度分布并计算了两种离子进入修饰碳纳米管的平均力势.结果表明,恰当的修饰基团添加使(10,10)碳纳米管能够有效分离Li+和Mg2+.带电基团与离子间静电作用力所产生的束缚和排斥作用使离子在纳米管内通量下降,Mg2在修饰纳米管中的通量均为0,添加8个COO-以及4个NH3基团均能完全阻挡两离子通过,在添加1个COO-和1个NH3+基团的情况下,Li+通量达到最大,具有最佳分离效果.因此,添加特定带电修饰基团可有效改善较大直径碳纳米管膜对Li+和Mg2+的分离性能,修饰基团电荷性质和数量对分离效果影响很大.
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