We have performed coarse-grained molecular simulations to investigate the morphologies and phase diagrams of self-assembled spheroidal triblock Janus nanoparticles (JNPs) confined in nanotubes. Nanoparticles exhibit several unique behaviours through shape changes, such as high thermal conductivity in heat pipes, high strength of binding avidity in ligand–receptor interactions, high amounts of uptake between cells during endocytosis processes, and so on. In this study, we focus on the effect of shape on self-assembled structures or phases within nanospaces. We derived qualitative phase diagrams of axial pressure versus the ratio of the diameter of the nanoparticles and nanotubes. Two distinct types of nanotube walls and three types of JNP shapes were considered: hydrophobic and hydrophilic walls, and NP aspect ratios of 1.5, 2.0, and 2.5. We observed diverse morphologies in spheroidal JNP solutions, many of which have not been observed before in bulk solutions. We also compared the self-assembled structures of spherical triblock JNPs. By increasing the aspect ratio of the NPs, clusters of unique structures, such as tripods, tetrapods, and hexapods, were formed. Moreover, we found that an increase in the value of the aspect ratio leads to a shift in the multilayer toroidal stacking phases to a weaker confinement effect. The self-assembly behaviours of the spheroidal JNPs can be qualitatively predicted based on the chemical nature of the nanotube walls and shapes of the JNPs.

中文翻译：

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球形三嵌段Janus纳米颗粒溶液在纳米管中的自组装

我们已经进行了粗粒度的分子模拟，以研究局限于纳米管中的自组装球状三嵌段Janus纳米粒子（JNP）的形态和相图。纳米粒子通过形状变化表现出几种独特的行为，例如热管中的高导热性，配体-受体相互作用中的结合亲和力高强度，内吞过程中细胞之间的大量摄取等。在这项研究中，我们专注于形状对纳米空间内自组装结构或相的影响。我们得出了轴向压力与质量的定性相图。纳米颗粒和纳米管的直径之比。考虑了两种不同类型的纳米管壁和三种类型的JNP形状：疏水壁和亲水壁，以及NP长宽比分别为1.5、2.0和2.5。我们在球形JNP解决方案中观察到了多种形态，其中许多以前从未在大体积解决方案中观察到。我们还比较了球形三嵌段JNP的自组装结构。通过增加NP的长宽比，形成了独特结构的簇，例如三脚架，四脚架和六脚架。此外，我们发现，长宽比值的增加导致多层环形堆叠相的偏移，从而限制作用变弱。