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具有反应物通道的多隔室胶束纳米反应器的耗散粒子动力学模拟

Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants.

作者信息

Lee Seung Min, Bond Nicholas, Callaway Connor, Clark Benjamin, Farmer Emily, Mallard MacKensie, Jang Seung Soon

机构信息

Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology 771 Ferst Drive NW Atlanta GA 30332-0245 USA

Institute for Electronics and Nanotechnology, Georgia Institute of Technology Atlanta GA USA.

出版信息

RSC Adv. 2018 Nov 12;8(66):37866-37871. doi: 10.1039/c8ra07023g. eCollection 2018 Nov 7.

DOI:10.1039/c8ra07023g
PMID:35558591
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9089328/
Abstract

The structural variation of multicompartment micelles is investigated using a dissipative particle dynamics simulation method for nano-reactor application. It turns out that well-defined multicompartment micelles with channel structures can be generated through the self-assembly of triblock copolymers consisting of a hydrophilic (A), a lipophilic (B), and a fluorophobic (C) block arranged in a B-A-C sequence: The corona and core are formed by the hydrophilic A block and the fluorophilic C block, respectively while the channel between the aqueous phase and core is formed by the lipophilic B block and the core. By performing a set of simulations, it is confirmed that channel size can be controlled as a function of the block length ratios between blocks A and B. Furthermore, it is also confirmed that the reactants pass through such channels to reach the micelle core by analyzing the pair correlation functions. By monitoring the change of the number of reactants in the multicompartment micelle, it is revealed that the diffusion of reactants into the core is slowed down as the concentration gradient is decreased. This work provides mesoscopic insight for the formation of multicompartment micelles and transport of reactants for use in the design of micelles as nanoreactors.

摘要

采用耗散粒子动力学模拟方法研究了用于纳米反应器的多室胶束的结构变化。结果表明，通过由亲水性（A）、亲脂性（B）和疏氟性（C）嵌段按B-A-C序列排列的三嵌段共聚物的自组装，可以生成具有通道结构的明确多室胶束：冠层和核部分别由亲水性A嵌段和疏氟性C嵌段形成，而水相和核之间的通道由亲脂性B嵌段和核形成。通过进行一系列模拟，证实了通道尺寸可以作为A嵌段和B嵌段之间的嵌段长度比的函数进行控制。此外，通过分析对关联函数，还证实了反应物通过此类通道到达胶束核。通过监测多室胶束中反应物数量的变化，发现随着浓度梯度的降低，反应物向核内的扩散减慢。这项工作为多室胶束的形成和反应物的传输提供了介观层面的见解，可用于设计作为纳米反应器的胶束。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/feb958520153/c8ra07023g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/ef3190832f47/c8ra07023g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/1b663da77bce/c8ra07023g-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/73366fdb5f55/c8ra07023g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/906bb3db2e83/c8ra07023g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/13da0f010e34/c8ra07023g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/e2f4cb803d6b/c8ra07023g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/feb958520153/c8ra07023g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/ef3190832f47/c8ra07023g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/1b663da77bce/c8ra07023g-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/73366fdb5f55/c8ra07023g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/906bb3db2e83/c8ra07023g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/13da0f010e34/c8ra07023g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/e2f4cb803d6b/c8ra07023g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02a6/9089328/feb958520153/c8ra07023g-f7.jpg

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