Three-dimensional Molecular Geometry of PEG Hydrogels by an Expansion-Contraction Method through Monte Carlo Simulations

Ao-kai Zhang; Jun Ling; Yu-wei Sun; Guo-dong Fu

doi:10.1007/s10118-015-1620-4

Your Location：

Home >

Browse articles >

Three-dimensional Molecular Geometry of PEG Hydrogels by an Expansion-Contraction Method through Monte Carlo Simulations

PAPER | Updated：2021-06-21

- Three-dimensional Molecular Geometry of PEG Hydrogels by an Expansion-Contraction Method through Monte Carlo Simulations
- Three-dimensional Molecular Geometry of PEG Hydrogels by an "Expansion-Contraction" Method through Monte Carlo Simulations
- Chinese Journal of Polymer Science 2015年33卷第5期页码：721-731
- Affiliations：
  
  a.School of Chemistry and Chemical Engineering, Southeast University, Jiangning District, Nanjing 211189, China
  b.Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China
- Author bio：
  
  **Jun Ling (凌君), E-mail: lingjun@zju.edu.cn
  Guo-dong Fu (付国东), E-mail: fu7352@seu.edu.cn
- Funds：
  
  National Natural Science Foundation of China(21274020;21074022;21304019);Zhejiang Provincial Natural Science Foundation of China(Y4110115)
- DOI：10.1007/s10118-015-1620-4
  中图分类号：
- 收稿：2014-09-05，
  
  修回：2014-10-09，
  
  录用：2014-10-15，
  
  纸质出版：2015-05
- Accepted：
Scan QR Code
Ao-kai Zhang, Jun Ling, Yu-wei Sun, 等. Three-dimensional Molecular Geometry of PEG Hydrogels by an Expansion-Contraction Method through Monte Carlo Simulations[J]. Chinese Journal of Polymer Science, 2015,33(5):721-731.

Ao-kai Zhang, Jun Ling, Yu-wei Sun, et al. Three-dimensional Molecular Geometry of PEG Hydrogels by an "Expansion-Contraction" Method through Monte Carlo Simulations[J]. Chinese Journal of Polymer Science, 2015, 33(5): 721-731.
Ao-kai Zhang, Jun Ling, Yu-wei Sun, 等. Three-dimensional Molecular Geometry of PEG Hydrogels by an Expansion-Contraction Method through Monte Carlo Simulations[J]. Chinese Journal of Polymer Science, 2015,33(5):721-731. DOI： 10.1007/s10118-015-1620-4.

Ao-kai Zhang, Jun Ling, Yu-wei Sun, et al. Three-dimensional Molecular Geometry of PEG Hydrogels by an "Expansion-Contraction" Method through Monte Carlo Simulations[J]. Chinese Journal of Polymer Science, 2015, 33(5): 721-731. DOI： 10.1007/s10118-015-1620-4.

摘要

Abstract

Three-dimensional (3-D) coarse-grained Monte Carlo algorithms were used to simulate the conformations of swollen hydrogels formed by copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC). The simulation consists of three successive steps including diffusion

cross-linking and relaxation. The cross-linking of multifunctional reaction sites is simulated instantly followed by fast crosslinking. In order to explore the validity of this approach pristine poly(ethylene glycol) (PEG) hydrogels with tri- and tetra-functional reaction sites (G3 and G4 respectively) were prepared and characterized. The data from the simulations were found to be in good agreement with experimental results such as PEG lengths between crosslinks

pore volume and pore radius distribution

indicating the validity of the modeling algorithm. The calculated PEG lengths in G3 and G4 networks are close (≈ 4.6 nm). The 3-D visual topological structure of the hydrogel network suggests that the "ideal" hydrogel is far from cubic

diamond or any well defined structures of regular repeating cells.

关键词

Keywords

references

浏览量

394

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Green Fabrication of High-strength Silk Fibroin Hydrogels via Thermal Oscillation in All-aqueous Media

Polyoxometalate-doped Chitosan Quaternary Ammonium/Polyacrylamide Interpenetrating Hydrogels with Enhanced Mechanical and Tribological Properties

Direct Ink Writing 3D Printing of Hydrogel Bioelectronics

Anti-biofouling Hydrogels: Surface Hydration, Classification, and Biomedical Applications

Interface-engineered Ionically Conductive Polyoxometalate-based Hydrogels with High Stretchability and Notch-insensitivity for Wearable Sensors