Thermodynamic signatures and cluster properties of self-assembly in systems with competing interactions,Soft Matter

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Thermodynamic signatures and cluster properties of self-assembly in systems with competing interactions
Soft Matter ( IF 2.9 ) Pub Date : 2017-10-13 00:00:00 , DOI: 10.1039/c7sm01721a
Andrew P. Santos _{1,

2,

3,

4} , Jakub Pȩkalski _{5,

6,

7,

8} , Athanassios Z. Panagiotopoulos _{1,

2,

3,

4}

Affiliation

Colloidal particles, amphiphiles and functionalized nanoparticles are examples of systems that frequently exhibit short-range attraction coupled with long-range repulsion. We vary the ratio of attraction and repulsion in a simple isotropic model with competing interactions, using molecular simulations, and observe significant differences in the properties of the self-assembled clusters that form. We report conditions that lead to the self-assembly of clusters of a preferred size, accompanied by a change in the slope of the pressure with respect to density, similar to micelles formed by amphiphilic molecules. We also report conditions where repulsion dominates, clusters of a preferred size form and the pressure vs. density slope is unaffected by self-assembly. We investigate cluster structure by calculating the size distributions, free colloid density, cluster shape and density profiles. The system dynamics are characterized by cluster life-times. We do not find qualitative differences in structure or dynamics of the clusters, regardless the pressure behavior. Therefore, thermodynamic and structural quantities are required to classify the different clustering characteristics that are observable in systems with competing interactions. Our results have implications in terms of development of design principles for stable cluster self-assembly.

中文翻译：

具有竞争相互作用的系统中自组装的热力学特征和簇性质

胶体颗粒，两亲物和功能化的纳米颗粒是经常表现出短程吸引和长程排斥的系统的示例。我们使用分子模拟，在具有竞争性相互作用的简单各向同性模型中改变吸引和排斥的比率，并观察到形成的自组装簇的性质存在显着差异。我们报告的条件导致簇的自组装具有较好的大小，并伴随着相对于密度的压力斜率的变化，类似于由两亲性分子形成的胶束。我们还报告了排斥力占主导地位的情况，首选尺寸形式的簇以及压力与压力的关系。密度斜率不受自组装的影响。我们通过计算尺寸分布，游离胶体密度，团簇形状和密度分布图来研究团簇结构。系统动态性以集群寿命为特征。无论压力行为如何，我们都没有发现聚类的结构或动力学的质的差异。因此，需要热力学和结构量来分类在具有竞争性相互作用的系统中可以观察到的不同聚类特征。我们的结果对稳定集群自组装的设计原则的发展具有启示意义。

更新日期：2017-11-15

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