...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Aggregation Kinetics and Stability Mechanisms of Pristine and Oxidized Nanocarbons in Polar Solvents
【24h】

Aggregation Kinetics and Stability Mechanisms of Pristine and Oxidized Nanocarbons in Polar Solvents

机译：极性溶剂中原始和氧化的纳米碳的聚集动力学和稳定性机理

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

Owing to their high propensity for bundling and aggregation, effective and stable dispersion of nanocarbons in polar solvents is of key significance in the preparation of carbon nanotube (CNT) and graphene nanosheet (GNS)-based devices and nanocomposites. Previous studies have shown that oxidation of CNT side walls and GNS surfaces ameliorates their stability in polar solvents. In this study, large-scale all-atom molecular dynamics simulations were employed to shed light on the stability mechanisms of nanocarbons in polar solvents and explicate the role of surface modification in their dispersibility enhancement. The concepts of potential of mean force (PMF) and translational kinetic energy (TKE) were utilized for this purpose. Our studies disclosed the physical facts lying behind the remarkably higher stability of modified nanocarbons in polar solvents compared to the pristine ones. First, the oxidized nanocarbons are intrinsically much less motivated to form aggregates, and second, the solvent-induced repulsion is much stronger in the case of oxidized nanocarbons. It was also revealed that among the various solvents considered here, N-methyl-2-pyrrolidone (NMP) provides the most stable solutions for the both pristine and oxidized nanocarbons, followed by dimethyl sulfoxide (DMSO), dimethylformamide (DMF), 1,2-dichlorobenzene (ODCB), and tetrahydrofuran (THF). This work provides a comprehensive understanding of the nanocarbons stability that will facilitate the handling of their aggregation issue.
机译：由于纳米碳具有高的束缚和聚集倾向，因此纳米碳在极性溶剂中的有效且稳定的分散对于制备基于碳纳米管（CNT）和石墨烯纳米片（GNS）的器件和纳米复合材料至关重要。先前的研究表明，CNT侧壁和GNS表面的氧化可改善其在极性溶剂中的稳定性。在这项研究中，大规模的全原子分子动力学模拟被用来阐明纳米碳在极性溶剂中的稳定机制，并阐明表面改性在它们的分散性增强中的作用。为此，使用了平均力势（PMF）和平移动能（TKE）的概念。我们的研究表明，与原始溶剂相比，改性纳米碳在极性溶剂中具有显着更高的稳定性背后的物理事实。首先，被氧化的纳米碳本质上受动力少，以形成聚集体，其次，在被氧化的纳米碳的情况下，溶剂诱导的排斥力要强得多。还发现，在此处考虑的各种溶剂中，N-甲基-2-吡咯烷酮（NMP）为原始和氧化的纳米碳提供最稳定的溶液，其次是二甲基亚砜（DMSO），二甲基甲酰胺（DMF），1 2-二氯苯（ODCB）和四氢呋喃（THF）。这项工作提供了对纳米碳稳定性的全面理解，这将有助于解决其聚集问题。

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