• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文OA文献 >Synergistic computational-experimental approach to improve ionene polymer-based functional hydrogels
【2h】

Synergistic computational-experimental approach to improve ionene polymer-based functional hydrogels

机译：协同计算实验方法，以改善基于紫罗烯聚合物的功能水凝胶

页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The manifold applications of ionene-based materials such as hydrogels in daily life, biomedical sciences, and industrial processes are a consequence of their unique physical and chemical properties, which are governed by a judicious balance between multiple non-covalent interactions. However, one of the most critical aspects identified for a broader use of different polyelectrolytes is the need of raising their gelation efficiency. This work focuses on surfactant-free ionene polymers 1-3 containing DABCO and N, N'-(x-phenylene)dibenzamide (x = ortho-/meta-/para-) linkages as model systems to develop a combined computational-experimental approach to improve the hydrogelation through a better understanding of the gelation mechanism. Molecular dynamics simulations of isomeric ionenes 1-3 with explicit water molecules point out remarkable differences in the assembly of the polymeric chains in each case. Interchain regions with high degree of hydration (i.e., polymer water interactions) and zones dominated by polymer polymer interactions are evident in the case of ortho-(1) and meta -(2) isomeric ionenes, whereas domains controlled by polymer polymer interactions are practically inexistent in 3. In excellent agreement, ortho-ionene 1 provides experimentally the best hydrogels with unique features such as thixotropic behavior and dispersion ability for single-walles carbon nanotubes.
机译：诸如水凝胶之类的基于紫罗烯的材料在日常生活，生物医学和工业过程中的广泛应用是其独特的物理和化学特性的结果，这些特性受多种非共价相互作用之间的明智平衡所支配。然而，为广泛使用不同的聚电解质而确定的最关键方面之一是需要提高它们的胶凝效率。这项工作集中于不含表面活性剂的紫罗烯聚合物1-3，其中包含DABCO和N，N'-（x-亚苯基）二苯甲酰胺（x =邻-/间-/对-对）键作为模型系统，以开发组合的计算实验方法通过更好地了解凝胶作用机理来改善水凝胶作用。具有明确水分子的异构紫罗烯1-3的分子动力学模拟指出，在每种情况下，聚合物链的组装均存在显着差异。在邻位（1）和间位（2）异构紫罗烯的情况下，具有高水合度的链间区域（即聚合物水相互作用）和以聚合物聚合物相互作用为主的区域是显而易见的，而实际上由聚合物聚合物相互作用控制的结构域是在3中不存在。以极好的一致性，邻紫罗兰1在实验上为最佳水凝胶提供了独特的功能，如触变行为和对单壁碳纳米管的分散能力。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利

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