Computer simulation of the formation of anti-fouling polymeric ultrafiltration membranes with the addition of amphiphilic block copolymers
Computer simulation of the formation of anti-fouling polymeric ultrafiltration membranes with the addition of amphiphilic block copolymers
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添加两亲性嵌段共聚物防污聚合物超滤膜形成的计算机模拟
DOI：
10.1016/j.memsci.2013.04.025
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发表时间：
2013-09
影响因子：
9.5
通讯作者：
He, Xuehao
中科院分区：
文献类型：
--
作者：
Liu, Shengyuan;Jiang, Zhongyi;He, Xuehao
采用高分子键涨落格子模型和Monte Carlo方法，模拟了两亲性嵌段共聚物通过浸没沉淀法形成抗污染高分子超滤膜的过程。首先，用三元组分近似法计算了嵌段共聚物四元体系的等温相图。结果表明，随着两亲嵌段共聚物用量的增加，体系相图的亚稳区变宽，不稳定区变小。模拟结果表明，两亲性共聚物中亲水链段的增多和延长，可以增加非溶剂在成膜过程中的扩散能力。两亲性嵌段共聚物的聚集可以诱导封闭孔结构的形成。随着两亲性嵌段共聚物亲水链段长度的增加，闭孔逐渐聚结，形成连通的孔结构。相比之下，五嵌段共聚物比三嵌段或二嵌段共聚物具有更好的诱导多孔结构形成的性能，这是因为五嵌段共聚物具有更多的连接点，这些连接点分布在相界面上，使孔结构更加稳定。进一步发现M-N-M-N-M和M-N-M型共聚物（M和N分别为亲水和疏水部分）作为致孔剂分别优于N-M-N-M-N和N-M-N型共聚物。这些结果对于深入理解和调控两亲性嵌段共聚物的抗污染和高通量聚合物超滤膜的形成具有重要意义。
The formation of an anti-fouling polymeric ultrafiltration membrane with the addition of amphiphilic block copolymers by immersion precipitation was simulated by applying a polymer bond fluctuation lattice model with the Monte Carlo method. First, the isothermal phase diagram of the quaternary system with the addition of block copolymers was calculated with the approximation method of ternary components. It was found that with the amount of amphiphilic block copolymer increasing the meta-stable section of phase diagram became wide and the unstable section became small. Our simulation showed that the amphiphilic copolymer with more and longer hydrophilic segments could increase the diffusion ability of nonsolvent in the process of membrane formation. The aggregation of amphiphilic block copolymers could induce the formation of closed pore structures. With the hydrophilic segment length of the amphiphilic block copolymer increasing, the closed pores coalesced to form the interconnected pore structures. By comparison, pentablock copolymers exhibited better performance in inducing the formation of porous structures than triblock or diblock copolymers because the pentablock polymers had more joining points which distributed at the phase interface and made the pore structures more stable. It was further found that M–N–M–N–M and M–N–M style copolymers (M and N were the hydrophilic and hydrophobic parts, respectively) as pore-formation agents were better than N–M–N–M–N and N–M–N style copolymers, respectively. These results were valuable to deeply understand and to tune the formation of the anti-fouling and high-flux polymeric ultrafiltration membranes using amphiphilic block copolymers.
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影响因子：
9.5
作者：
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通讯作者：
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作者：
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通讯作者：
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