Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (10): 1144-1150.doi: 10.3866/PKU.WHXB201802122

Special Issue: 材料科学的分子模拟

• ARTICLE • Previous Articles     Next Articles

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

Teng LU1,Yongxiang ZHOU1,2,Hongxia GUO1,2,*()   

  1. 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
  • Received:2018-01-03 Published:2018-04-13
  • Contact: Hongxia GUO E-mail:hxguo@iccas.ac.cn
  • Supported by:
    the National Nature Science Foundation of China(21174154);the National Nature Science Foundation of China(21204094);the National Nature Science Foundation of China(50930002);the National Nature Science Foundation of China(20874110);the National Nature Science Foundation of China(20674093);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

MSC2000: 

  • O647