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由具有吸引壁的不可穿透椭圆构成的 Kagome 晶格。

Kagome lattice made by impenetrable ellipses with attractive walls.

作者信息

Baumketner A, Melnyk R

机构信息

Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine, 1 Svientsistsky Str., Lviv, UA-79011, Ukraine.

出版信息

Soft Matter. 2022 May 18;18(19):3801-3814. doi: 10.1039/d2sm00479h.

Abstract

Low-dimensional structures, such as the kagome lattice, are experiencing renewed interest within the physics, chemistry and materials science communities in terms of both basic and applied research. Herein, we show that stable kagome lattices can be made by hard-core ellipses with attractive walls. We study a model in which hard-core ellipse is covered uniformly by an attractive square-well layer. Analytical calculations predict that for certain combinations of the asphericity aspect ratio and the attraction range, the kagome lattice is the ground-state conformation of this model. For one specific set of parameters computer simulations prove that the kagome lattice is the lowest free energy structure at low temperatures. At high temperatures, the conformational ensemble is dominated by liquid states. The temperature at which transition from the liquid to the kagome structure occurs has a maximum as a function of density, indicating that the underlying phase transformation is re-entrant. The maximum is attributed to the energy difference between the liquid and crystalline states. Our study reveals that the kagome lattice can be produced by means of very simple models. No specifically designed molecular shapes or interactions are required. Instead, very basic physical characteristics, such as asphericity and uniform attraction, are sufficient to induce spontaneous transition into this structure. In the context of the general understanding of the self-assembly processes, this finding is encouraging, giving one hope that the requirements for the assembly of other low-dimensional structures could be equally simple.

摘要

诸如 Kagome 晶格之类的低维结构,在基础研究和应用研究方面,正重新引起物理、化学和材料科学界的关注。在此,我们表明,可以通过具有吸引壁的硬核椭圆体来构建稳定的 Kagome 晶格。我们研究了一个模型,其中硬核椭圆体被一个吸引性的方阱层均匀覆盖。分析计算预测,对于某些非球形长宽比和吸引范围的组合,Kagome 晶格是该模型的基态构象。对于一组特定参数,计算机模拟证明在低温下 Kagome 晶格是自由能最低的结构。在高温下,构象系综以液态为主。从液态转变为 Kagome 结构的温度作为密度的函数有一个最大值,这表明潜在的相变是再入的。该最大值归因于液态和晶态之间的能量差。我们的研究表明,可以通过非常简单的模型来产生 Kagome 晶格。不需要特别设计的分子形状或相互作用。相反,非常基本的物理特性,如非球形和均匀吸引,就足以诱导自发转变为这种结构。在对自组装过程的一般理解背景下,这一发现令人鼓舞,让人希望组装其他低维结构的要求可能同样简单。

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