An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes
An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes
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DOI：
10.1021/acs.jctc.0c00283
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发表时间：
2020-09-08
影响因子：
5.5
通讯作者：
Escobedo, F. A.
中科院分区：
文献类型：
--
作者：
Gupta, U.;Escobedo, F. A.
这项研究概述了一个隐式溶剂模型，再现胶体纳米粒子在流体-流体界面的行为的发展。该公式的中心点是基于广义四元数的方向约束（QOCO）方法。该模型捕获三个主要的能量特性，定义的纳米粒子的配置位置（正交的界面平面），取向，和纳米粒子间的相互作用。该框架对物理相关参数进行编码，这些参数提供了一种直观的方法来模拟广泛的界面条件。结果表明，对于广泛的形状，我们的模型是能够复制一个孤立的纳米粒子在一个明确的流体-流体界面的行为，定性和往往几乎定量。此外，家庭的截断立方体被用作测试床，分析的影响，截断程度的潜在的平均力景观。最后，我们的研究结果的自组装阵列的立方八面体提供佐证实验观察到的蜂窝和正方形晶格。
This study outlines the development of an implicit-solvent model that reproduces the behavior of colloidal nanoparticles at a fluid-fluid interface. The center point of this formulation is the generalized quaternion-based orientational constraint (QOCO) method. The model captures three major energetic characteristics that define the nanoparticle configuration-position (orthogonal to the interfacial plane), orientation, and inter-nanoparticle interaction. The framework encodes physically relevant parameters that provide an intuitive means to simulate a broad spectrum of interfacial conditions. Results show that for a wide range of shapes, our model is able to replicate the behavior of an isolated nanoparticle at an explicit fluid-fluid interface, both qualitatively and often nearly quantitatively. Furthermore, the family of truncated cubes is used as a test bed to analyze the effect of changes in the degree of truncation on the potential-of-mean-force landscape. Finally, our results for the self-assembly of an array of cuboctahedra provide corroboration to the experimentally observed honeycomb and square lattices.