• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Molecular dynamics study of Congo red interaction with carbon nanotubes
【24h】

Molecular dynamics study of Congo red interaction with carbon nanotubes

机译：刚果红与碳纳米管相互作用的分子动力学研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

This work deals with molecular dynamics simulations of Congo red (CR) interaction with carbon nanotubes (CNT). We studied several combinations of systems parameters in order to assess how the nanotube diameter and Congo red density affect the structure and stability of CNT-CR conjugates at various pH conditions. We found that, at the considered conditions, the CR binds strongly to the CNT surfaces and the CNT-CR conjugates are thermodynamically stable according to the determined values of the free energies. Adsorption on wider nanotubes is stronger than on the narrow ones and larger densities of CR on the CNT surfaces lead to weakening of binding energy per single CR molecule. Changes of pH, that is varying concentration of protonated and deprotonated forms of CR, lead to significant changes in binding energies as well as to qualitative changes of the structure of the adsorbed CR. It was found that at pH > 5.5 the CR molecules readily occupy inner cavities of the nanotubes. Upon lowering pH the occupation of the inner space of CNTs is strongly reduced and the preferred configuration is formation of a densely packed CR layer on the sidewalls of the CNT. This effect can potentially be utilized in pH controlled corking/uncorking of carbon nanotubes in water solutions.
机译：这项工作涉及刚果红（CR）与碳纳米管（CNT）相互作用的分子动力学模拟。我们研究了系统参数的几种组合，以评估纳米管直径和刚果红密度如何在各种pH条件下影响CNT-CR共轭物的结构和稳定性。我们发现，在所考虑的条件下，根据自由能的确定值，CR与CNT表面牢固结合，并且CNT-CR共轭物是热力学稳定的。在较宽的纳米管上的吸附要比在较窄的纳米管上强，并且CNT表面上较大的CR密度导致每个单个CR分子的结合能减弱。 pH的变化（即质子化和去质子化形式的CR浓度的变化）会导致结合能的显着变化以及吸附的CR的结构发生质的变化。已经发现，在pH＞ 5.5时，CR分子容易占据纳米管的内腔。在降低pH时，CNT的内部空间的占有率大大降低，并且优选的配置是在CNT的侧壁上形成密集堆积的CR层。该作用可潜在地用于水溶液中碳纳米管的pH控制的焦化/解焦中。

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