Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study

Citation: LU Teng, ZHOU Yongxiang, GUO Hongxia. Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study[J]. Acta Physico-Chimica Sinica, 2018, 34(10): 1144-1150. doi: 10.3866/PKU.WHXB201802122 shu

聚合物接枝Janus纳米片形变的耗散粒子动力学研究

陆腾 ^1, ,
周永祥 ^1,2, ,
郭洪霞 ^{1,2,
,}

1.
中国科学院化学研究所，北京分子科学国家实验室，高分子科学与材料联合实验室，高分子物理与化学国家重点实验室，北京 100190
2.
中国科学院大学, 北京 100049

通讯作者: 郭洪霞, hxguo@iccas.ac.cn

基金项目:
国家重点基础研究发展计划(973) 2014CB643601

国家自然科学基金(21174154, 21204094, 50930002, 20874110, 20674093)和国家重点基础研究发展计划(973) (2014CB643601)资助项目

国家自然科学基金 21174154

国家自然科学基金 50930002

国家自然科学基金 21204094

国家自然科学基金 20674093

国家自然科学基金 20874110

摘要: 由于在检测、药物输运、分子马达等领域具有广阔的应用前景，二维柔性响应Janus材料受到了广泛的关注。但遗憾的是，这些二维材料的响应形变的分子机理仍不明确。基于此，我们采用介观尺度的耗散粒子动力学模拟方法系统研究了Janus纳米片两侧接枝不同长度和不同溶剂相容性的高分子链对Janus纳米片形变的影响。我们发现由于构象熵和混合焓的共同作用，通过对接枝链长度和溶剂相容性的调整，Janus纳米片可以形成如反相包覆、信封装包覆和碗状等新奇的结构。我们的理论结果首次提供了对二维柔性Janus材料可控形变的基本认识，并预报了设计合成新型Janus纳米器件在药物和生物医学领域的潜在应用。

关键词:

English

Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study

1.
Beijing National Laboratory for Molecular Sciences, Joint Laboratory of Polymer Sciences and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
2.
University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Corresponding author: GUO Hongxia, hxguo@iccas.ac.cn

Received Date: 03 January 2018
Accepted Date: 05 February 2018
Revised Date: 30 January 2018
Available Online: 15 October 2018
Fund Project:

The project was supported by the National Nature Science Foundation of China (21174154, 21204094, 50930002, 20874110, 20674093) and National Basic Research Program of China (973) (2014CB643601)

Abstract: Because of broad potential applications in sensing, drug delivery, and molecular motors, two-dimensional (2D), flexible, responsive Janus materials have attracted considerable interest recently in many fields. Unfortunately, the molecular-level responsive deformation of these 2D Janus nanomaterials is still not clearly understood. Hence, investigating the influence factor and responsiveness of the deformation of the 2D flexible responsive Janus nanomaterials should be helpful to deepen our understanding of the deformation mechanism and may provide valuable information in the design and synthesis of novel functional 2D Janus nanomaterials. Therefore, a mesoscopic simulation method, dissipative particle dynamics simulation, based on coarse-grained models, is employed in this work to systematically investigate the effect of the chain length difference between grafted polymers within two compartments of each individual Janus nanosheet and the effect of solvent selectivity difference of these two compartments on the deformation of the polymer-grafted Janus nanosheet. Although the coarse-grained model within this simulation is relatively crude, it is still valid to provide a qualitative image of the deformation of the polymer-grafted Janus nanosheet. Furthermore, we find two basic principles: (1) with increasing length difference between grafted polymers on the two opposite surfaces, the nanosheet will bear an entropy-driven deformation with increasing curvature; (2) the solvent will preferentially wet the polymer layer with better compatibility, and such a swelling effect may also provide a driving force for the deformation process. Owing to the interplay of conformational entropy and mixing enthalpy, the equilibrium structures of the polymer-grafted Janus nanosheet result in several interesting structures, such as a tube-like structure with a hydrophobic outer surface, an envelope-like structure, and a bowl-like structure, with tuning of the chain length and solvent compatibility of grafted polymers. Additionally, an unusually tube-like structure with a hydrophobic outer surface has been observed for a relatively weak solvent selectivity, which may provide us a novel method to transfer materials into the incompatible environment and therefore has potential applications in many areas, such as controllable drug delivery and release, and industrial and medical detection. Our theoretical results first provide a fundamental insight into the controllable deformation of the flexible Janus nanosheet, which can then help in the design and synthesis of novel Janus nanodevices for potential applications in pharmaceuticals and biomedicine. Bearing the limited of the computational capabilities, our model Janus nanosheets are relatively small, which are not direct mappings from real system. We hope that a systematic simulation study on this topic would be possible soon with the rapid developments in computer technology and simulation methods, and this would provide an exhaustive and universal methodology to guide experimental studies and applications.

Key words:

Janus nanomaterial
/ Polymer
/ Amphiphilic composites
/ Morphology control
/ Dissipative particle dynamics simulation

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

聚合物接枝Janus纳米片形变的耗散粒子动力学研究

通讯作者: 郭洪霞, hxguo@iccas.ac.cn

English

Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study

Corresponding author: GUO Hongxia, hxguo@iccas.ac.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

聚合物接枝Janus纳米片形变的耗散粒子动力学研究

通讯作者: 郭洪霞, hxguo@iccas.ac.cn

English

Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study

Corresponding author: GUO Hongxia, hxguo@iccas.ac.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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