Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers
Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers
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DOI：
10.1021/acs.jpcc.5b09332
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发表时间：
2015-12
影响因子：
3.7
通讯作者：
Masayoshi Takayanagi;S. Pakhira;M. Nagaoka
中科院分区：
文献类型：
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作者：
Masayoshi Takayanagi;S. Pakhira;M. Nagaoka
自由基聚合在纳米尺度的多孔配位聚合物孔道中进行，是一种很有前途的控制聚合物性能的技术。特别地，通过改变二羧酸配体L，利用[M2（L）2TED]n型多孔配位聚合物的一维孔道，成功地控制了聚甲基丙烯酸甲酯的立构规整度。为了理解这种立构规整度控制的原子机制，我们通过分子动力学模拟计算研究了甲基丙烯酸甲酯单体在一维通道中的行为。如通道形状所预期，显示单体在沿着通道方向上的平滑扩散。此外，我们证实了单体可以通过通道之间的窄孔，并且可以在垂直于通道的方向上缓慢扩散。在通道中，单体的顺反和顺式构象的比例不同于单体液体中的比例。我们发现两个因素影响…
Radical polymerization in nanoscale channels of porous coordination polymers has been explored as a promising technique to control the properties of product polymers. In particular, tacticity of poly(methyl methacrylate) was successfully controlled by utilizing one-dimensional channels of [M2(L)2TED]n type of porous coordination polymers by changing the dicarboxylate ligand L. Toward understanding the atomistic mechanism of this tacticity control, we computationally studied the behavior of methyl methacrylate monomers in the one-dimensional channels by molecular dynamics simulations. Smooth monomer diffusion in the direction along the channel was shown as expected from the channel shape. In addition, we confirmed that the monomers can pass through the narrow apertures between the channels and can diffuse slowly in the direction perpendicular to the channel. In the channels, the ratio of the s-trans and s-cis conformations of the monomers is different from that in monomer liquid. We found two factors affec...