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

Citation: Ao-kai Zhang, Jun Ling, Yu-wei Sun, Guo-dong Fu. 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 shu

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

1.
School of Chemistry and Chemical Engineering, Southeast University, Jiangning District, Nanjing 211189, China
2.
Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China
基金项目:
This work was financially supported by the National Natural Science Foundation of China (Nos. 21274020, 21074022 and 21304019) and Zhejiang Provincial Natural Science Foundation of China (No. Y4110115).

摘要: 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:

English

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

1.
School of Chemistry and Chemical Engineering, Southeast University, Jiangning District, Nanjing 211189, China
2.
Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China
Received Date: 05 September 2014
Revised Date: 15 October 2014
Available Online: 05 May 2015
Fund Project:
This work was financially supported by the National Natural Science Foundation of China (Nos. 21274020, 21074022 and 21304019) and Zhejiang Provincial Natural Science Foundation of China (No. Y4110115).

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.

Key words:

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

English

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

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

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

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

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