Modeling the Self-Assembly of Bolaamphiphiles under Nanoconfinement by Coarse-Grained Molecular Dynamics,The Journal of Physical Chemistry B

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Modeling the Self-Assembly of Bolaamphiphiles under Nanoconfinement by Coarse-Grained Molecular Dynamics
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-09-13 00:00:00 , DOI: 10.1021/acs.jpcb.7b04015
Qing-Yan Wu ₁ , Wen-de Tian ₂ , Yu-qiang Ma _{1,

2}

Affiliation

Novel and complex nanostructures of amphiphiles assemblies facilitate realizing of many practical applications in nanotechnologies. Under different physical conditions, amphiphiles can form various morphologies. In this article, the self-assembly of bolaamphiphiles was investigated under the cylindrical confinement of carbon nanotubes by coarse-grained molecular dynamics simulation. We found that bolaamphiphiles inside a carbon nanotube with a relatively large diameter tended to self-assemble into curved cylindrical micelles, and further some of these micelles can form double helix structures which were not observed in bulk solutions. We develop an effective method to characterize different morphologies. Our analysis results showed that the formation of double helix and other amorphous morphologies of micelles in carbon nanotubes is not induced by the conformational variation of bolaamphiphiles. Moreover, through examining the potential energies of different structures, we infer that it is entropy which leads micelles to bend even to form double stranded helix structures. In addition, we analyzed the sizes of micelles and find the scission and recombination of micelles during the double helix formation process. This work indicates that the confinement of carbon nanotube is an available method to produce complex nanostructures and provides some new insights of the self-assembly of bolaamphiphiles.

中文翻译：

粗粒化分子动力学模拟纳米约束下的两亲性自组装

两亲性组装体的新颖和复杂的纳米结构有助于实现纳米技术中的许多实际应用。在不同的物理条件下，两亲物可以形成各种形态。在本文中，通过粗粒分子动力学模拟研究了在碳纳米管的圆柱形约束下玻兰两亲分子的自组装。我们发现，直径较大的碳纳米管中的两性亲子分子倾向于自组装成弯曲的圆柱形胶束，而且其中一些胶束可以形成双螺旋结构，这在本体溶液中没有观察到。我们开发了一种有效的方法来表征不同的形态。我们的分析结果表明，碳纳米管中胶束的双螺旋和其他无定形形态的形成不是由双亲两亲物的构象变化诱导的。此外，通过检查不同结构的势能，我们推断是熵导致胶束弯曲甚至形成双链螺旋结构。此外，我们分析了胶束的大小，并在双螺旋形成过程中发现了胶束的分裂和重组。这项工作表明，碳纳米管的限制是一种可用于生产复杂纳米结构的方法，并提供了一些有关双亲两亲分子自组装的新见解。我们推断是熵导致胶束弯曲甚至形成双链螺旋结构。此外，我们分析了胶束的大小，并在双螺旋形成过程中发现了胶束的分裂和重组。这项工作表明，碳纳米管的限制是一种可用于生产复杂纳米结构的方法，并提供了一些有关双亲两亲分子自组装的新见解。我们推断是熵导致胶束弯曲甚至形成双链螺旋结构。此外，我们分析了胶束的大小，并在双螺旋形成过程中发现了胶束的分裂和重组。这项工作表明，碳纳米管的限制是一种可用于生产复杂纳米结构的方法，并提供了一些有关双亲两亲分子自组装的新见解。

更新日期：2017-09-13

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