Controlled assembly of amphiphilic block copolymers (BCPs) and inorganic nanoparticles (NPs) into hybrid materials is desirable for a broad range of applications such as biological or nonbiological cargo delivery, imaging contrast agents, pollutant capture, chemical sensing, and separation/purification applications. There has been growing interest in changing solvent quality for BCPs by mixing solvents and utilizing the effective solvophobicity of the BCP block(s) to tailor the assembled structure, namely the size and shape, composition, and spatial arrangement of the components in the NP–BCP hybrid assemblies. In this work, we present a comprehensive coarse-grained molecular dynamics (MD) simulations study exploring the impact of varying solvophobicity on assembly of amphiphilic BCP and NP as a function of BCP composition and sequence and NP affinity to either or both block(s) of BCP. We quantify the solvophobicity marking the transition from disassembled solution to assembled state (e.g., micelles). We also quantify and visualize, as a function of varying solvophobicity, the shape and size of assembled structures with and without NPs, the amount of NP uptake, and the spatial arrangement of the NPs in the assembled NP–BCP structure.

中文翻译：

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两亲性嵌段共聚物和纳米粒子在溶液中的组装：粗粒化分子模拟研究

两亲性嵌段共聚物（BCP）和无机纳米颗粒（NPs）受控组装到杂化材料中对于广泛的应用来说是理想的，例如生物或非生物货物递送，成像造影剂，污染物捕获，化学传感以及分离/纯化应用。通过混合溶剂并利用BCP嵌段的有效疏溶剂性来调节组装结构，即NP中各组分的大小和形状，组成以及空间排列，人们对改变BCP溶剂质量的兴趣日益浓厚BCP混合组件。在这项工作中，我们提供了全面的粗粒分子动力学（MD）模拟研究，探索了不同的疏溶剂性对两亲性BCP和NP组装的影响，该影响取决于BCP组成和序列以及NP对BCP任一或两个嵌段的亲和力。我们量化了疏溶剂性，标志着从拆解溶液到组装状态（例如，胶束）的过渡。我们还根据不同的疏溶剂性，对带有和不带有NP的组装结构的形状和大小，NP吸收量以及NP-BCP组装结构中NP的空间排列进行量化和可视化。