Significant curvature effects of partially charged carbon nanotubes on electrolyte behavior using Monte Carlo simulations
Significant curvature effects of partially charged carbon nanotubes on electrolyte behavior using Monte Carlo simulations
复制标题
使用蒙特卡罗模拟研究部分带电碳纳米管对电解质行为的显着曲率影响
DOI：
10.1039/c6cp02111e
复制
发表时间：
2016
影响因子：
3.3
通讯作者：
T. Ohba
中科院分区：
文献类型：
--
作者：
Chen Lei;Watanabe Takumi;Kanoh Hirofumi;Hata Kenji;Ohba Tomonori;T. Ohba;T. Ohba
碳纳米管和石墨烯是纳米科学和技术中的主要纳米材料。尽管有π电子，但在经典计算中，这些纳米碳同素异形体只是被认为是中性的。本研究采用蒙特卡罗方法模拟了氮气和氯化钠水溶液在石墨烯和碳纳米管上的吸附，研究了石墨烯和弯曲界面上的部分电荷对分子吸附的影响。模拟的氮气在部分荷电石墨烯和非荷电石墨烯上的吸附行为和吸附电位基本一致。吸附电位表明，部分荷电的石墨烯对Na离子有吸附作用，而对Cl离子有排斥作用。然而，这些倾向并不存在于石墨烯上的氯化钠水溶液中。相反，在部分荷电的碳纳米管模型中，用蒙特卡罗方法模拟的结果表明，在内部纳米空间中，Na离子优先被吸附，而Cl离子则被排斥。碳纳米管内部纳米空间中的弯曲界面增强了这些性质，表明在弯曲的π共轭体系中存在显著的静电相互作用。
Carbon nanotubes and graphene are among the major nanomaterials in nanoscience and technology. Despite having π electrons, these nanocarbon allotropes have been simply considered as neutral in classical calculations. In this study, the effects of partial charges on graphene and curved interfaces on molecular adsorption were investigated using Monte Carlo simulations of N2 and NaCl aqueous solutions on graphene and carbon nanotubes. The simulated N2 adsorption behavior and adsorption potential on partially charged and non-charged graphene coincided with each other. The adsorption potentials suggested that partially charged graphene attracted Na ions and repelled Cl ions. However, those tendencies were not present in NaCl aqueous solutions on graphene. Conversely, in partially charged carbon nanotube models, a preference for Na ions and repulsion of Cl ions in the internal nanospaces were observed in the adsorption potentials using Monte Carlo simulations. Curved interfaces in the internal nanospaces of carbon nanotubes enhanced these properties, suggesting significant electrostatic interactions in a curved π-conjugated system.