Gale Christopher D, Levinger Nancy E
Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, United States.
J Phys Chem B. 2024 Feb 8;128(5):1317-1324. doi: 10.1021/acs.jpcb.3c07652. Epub 2024 Jan 30.
The core-shell assembly motif is ubiquitous in chemistry. While the most obvious examples are core/shell-type nanoparticles, many other examples exist. The shape of the core/shell constructs is poorly understood, making it impossible to separate chemical effects from geometric effects. Here, we create a model for the core/shell construct and develop proof for how the eccentricity is expected to change as a function of the shell. We find that the addition of a constant thickness shell always creates a relatively more spherical shape for all shapes covered by our model unless the shape is already spherical or has some underlying radial symmetry. We apply this work to simulated AOT reverse micelles and demonstrate that it is remarkably successful at explaining the observed shapes of the chemical systems. We identify the three specific cases where the model breaks down and how this impacts eccentricity.
核壳组装基序在化学领域中无处不在。虽然最明显的例子是核/壳型纳米颗粒，但也存在许多其他例子。核/壳结构的形状了解甚少，因此无法将化学效应与几何效应区分开来。在这里，我们创建了一个核/壳结构模型，并证明了偏心率如何随壳层变化。我们发现，对于我们模型涵盖的所有形状，添加恒定厚度的壳层总是会产生相对更球形的形状，除非该形状已经是球形或具有某种潜在的径向对称性。我们将这项工作应用于模拟的AOT反胶束，并证明它在解释化学系统的观测形状方面非常成功。我们确定了模型失效的三种具体情况以及这如何影响偏心率。
