首页> 外文期刊>Computational Materials Science >Study on the relationship of chemical structure and order aggregation ability of polyimides: A molecular simulation approach
【24h】

Study on the relationship of chemical structure and order aggregation ability of polyimides: A molecular simulation approach

机译:聚酰亚胺化学结构与有序聚集能力关系的分子模拟方法研究

获取原文
获取原文并翻译 | 示例
获取外文期刊封面目录资料

摘要

In our previous research, it reveals that the order aggregation ability of three polyimides (PI-O, PI-M, PI-P) based on BTDA monomer is different with different solvent dosage in experiments. The only difference in chemical structure of these samples is the bridging group in backbone. Molecular mechanics and molecular dynamics were adopted to generate the reasonable molecular models to evaluate the chain regularity and mobility, thus to explain the interesting experimental results and to establish the relationship of the chemical structure and order aggregation ability. For the chain regularity, it is PI-P > PI-M > PI-O from the chain geometry and simulation aggregation. For the chain mobility, it is PI-M > PI-O > PI-P from the rotation barrier energy plots. The simulation result is in accordance with experimental data. It indicates that the effect of the chain regularity and chain mobility on the order aggregation ability can be modulated to some extent by the solvent dosage regulation in experiment. More important, PI-M with special helical geometry and the most mobility of chain showing to display the distinct banded spherulite morphology in solvent limitation is still in researching. (C) 2008 Elsevier B.V. All rights reserved.
机译:在我们以前的研究中,它揭示了在实验中,不同的BTDA单体对三种聚酰亚胺(PI-O,PI-M,PI-P)的顺序聚集能力是不同的。这些样品化学结构的唯一区别是骨架中的桥基。采用分子力学和分子动力学方法生成合理的分子模型,评价链的规则性和流动性,从而解释了有趣的实验结果,并建立了化学结构与有序聚集能力的关系。对于链规则性,从链几何和模拟聚合来看,它是PI-P> PI-M> PI-O。对于链移动性,旋转势垒能量图为PI-M> PI-O> PI-P。仿真结果与实验数据吻合。结果表明,实验中溶剂用量的调节可以在一定程度上调节链的规则性和链迁移率对顺序聚集能力的影响。更重要的是,仍在研究具有特殊的螺旋几何形状和最大的链流动性以在溶剂限制下显示出独特的带状球晶形态的PI-M。 (C)2008 Elsevier B.V.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号