Chemical Engineering Department, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
ACS Nano. 2011 Jun 28;5(6):4769-82. doi: 10.1021/nn201260r. Epub 2011 May 31.
Via dissipative particle dynamics (DPD), we simulate the self-assembly of end-functionalized, amphiphilic nanotubes and lipids in a hydrophilic solvent. Each nanotube encompasses a hydrophobic stalk and two hydrophilic ends, which are functionalized with end-tethered chains. With a relatively low number of the nanotubes in solution, the components self-assemble into stable lipid-nanotube vesicles. As the number of nanotubes is increased, the system exhibits a vesicle-to-bicelle transition, resulting in stable hybrid bicelle. Moreover, our results reveal that the nanotubes cluster into distinct tripod-like structures within the vesicles and aggregate into a ring-like assembly within the bicelles. For both the vesicles and bicelles, the nanotubes assume trans-membrane orientations, with the tethered hairs extending into the surrounding solution or the encapsulated fluid. Thus, the hairs provide a means of regulating the transport of species through the self-assembled structures. Our findings provide guidelines for creating nanotube clusters with distinctive morphologies that might be difficult to achieve through more conventional means. The results also yield design rules for creating synthetic cell-like objects or microreactors that can exhibit biomimetic functionality.
通过耗散粒子动力学（DPD），我们模拟了在亲水性溶剂中末端官能化的两亲性纳米管和脂质的自组装。每个纳米管包含一个疏水的柄和两个亲水的末端，它们用末端连接的链官能化。在溶液中纳米管的数量相对较少的情况下，这些组件自组装成稳定的脂质-纳米管囊泡。随着纳米管数量的增加，系统表现出囊泡到双联体的转变，形成稳定的混合双联体。此外，我们的结果表明，纳米管在囊泡内聚类成独特的三脚架状结构，并在双联体中聚集形成环状组装。对于囊泡和双联体，纳米管都采用跨膜取向，连接的毛发延伸到周围的溶液或包裹的流体中。因此，毛发提供了一种调节通过自组装结构运输物质的手段。我们的发现为创建具有独特形态的纳米管簇提供了指导，这些形态可能难以通过更传统的方法实现。研究结果还为创建能够表现出仿生功能的合成细胞样物体或微反应器提供了设计规则。
