A multiscale polymerization framework towards network structure and fracture of double-network hydrogels

A multiscale polymerization framework towards network structure and fracture of double-network hydrogels

Abstract Double-network (DN) hydrogels, consisting of two contrasting and interpenetrating polymer networks, are considered as perhaps the toughest soft-wet materials. Current knowledge of DN gels from synthesis methods to toughening mechanisms almost exclusively comes from chemically-linked DN hydr...

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Autores principales: Mingzhen Zhang, Dong Zhang, Hong Chen, Yanxian Zhang, Yonglan Liu, Baiping Ren, Jie Zheng
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Materials of engineering and construction. Mechanics of materials
TA401-492
Computer software
QA76.75-76.765
Acceso en línea:https://doaj.org/article/128c25a9b96045ecba1ed639512b44e3
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spelling oai:doaj.org-article:128c25a9b96045ecba1ed639512b44e32021-12-02T11:39:26ZA multiscale polymerization framework towards network structure and fracture of double-network hydrogels10.1038/s41524-021-00509-52057-3960https://doaj.org/article/128c25a9b96045ecba1ed639512b44e32021-03-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00509-5https://doaj.org/toc/2057-3960Abstract Double-network (DN) hydrogels, consisting of two contrasting and interpenetrating polymer networks, are considered as perhaps the toughest soft-wet materials. Current knowledge of DN gels from synthesis methods to toughening mechanisms almost exclusively comes from chemically-linked DN hydrogels by experiments. Molecular modeling and simulations of inhomogeneous DN structure in hydrogels have proved to be extremely challenging. Herein, we developed a new multiscale simulation platform to computationally investigate the early fracture of physically-chemically linked agar/polyacrylamide (agar/PAM) DN hydrogels at a long timescale. A “random walk reactive polymerization” (RWRP) was developed to mimic a radical polymerization process, which enables to construct a physically-chemically linked agar/PAM DN hydrogel from monomers, while conventional and steered MD simulations were conducted to examine the structural-dependent energy dissipation and fracture behaviors at the relax and deformation states. Collective simulation results revealed that energy dissipation of agar/PAM hydrogels was attributed to a combination of the pulling out of agar chains from the DNs, the disruption of massive hydrogen bonds between and within DN structures, and the strong association of water molecules with both networks, thus explaining a different mechanical enhancement of agar/PAM hydrogels. This computational work provided atomic details of network structure, dynamics, solvation, and interactions of a hybrid DN hydrogel, and a different structural-dependent energy dissipation mode and fracture behavior of a hybrid DN hydrogel, which help to design tough hydrogels with new network structures and efficient energy dissipation modes. Additionally, the RWRP algorithm can be generally applied to construct the radical polymerization-produced hydrogels, elastomers, and polymers.Mingzhen ZhangDong ZhangHong ChenYanxian ZhangYonglan LiuBaiping RenJie ZhengNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution DOAJ
collection DOAJ
language EN
topic Materials of engineering and construction. Mechanics of materials
TA401-492
Computer software
QA76.75-76.765
spellingShingle Materials of engineering and construction. Mechanics of materials
TA401-492
Computer software
QA76.75-76.765
Mingzhen Zhang
Dong Zhang
Hong Chen
Yanxian Zhang
Yonglan Liu
Baiping Ren
Jie Zheng
A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
description Abstract Double-network (DN) hydrogels, consisting of two contrasting and interpenetrating polymer networks, are considered as perhaps the toughest soft-wet materials. Current knowledge of DN gels from synthesis methods to toughening mechanisms almost exclusively comes from chemically-linked DN hydrogels by experiments. Molecular modeling and simulations of inhomogeneous DN structure in hydrogels have proved to be extremely challenging. Herein, we developed a new multiscale simulation platform to computationally investigate the early fracture of physically-chemically linked agar/polyacrylamide (agar/PAM) DN hydrogels at a long timescale. A “random walk reactive polymerization” (RWRP) was developed to mimic a radical polymerization process, which enables to construct a physically-chemically linked agar/PAM DN hydrogel from monomers, while conventional and steered MD simulations were conducted to examine the structural-dependent energy dissipation and fracture behaviors at the relax and deformation states. Collective simulation results revealed that energy dissipation of agar/PAM hydrogels was attributed to a combination of the pulling out of agar chains from the DNs, the disruption of massive hydrogen bonds between and within DN structures, and the strong association of water molecules with both networks, thus explaining a different mechanical enhancement of agar/PAM hydrogels. This computational work provided atomic details of network structure, dynamics, solvation, and interactions of a hybrid DN hydrogel, and a different structural-dependent energy dissipation mode and fracture behavior of a hybrid DN hydrogel, which help to design tough hydrogels with new network structures and efficient energy dissipation modes. Additionally, the RWRP algorithm can be generally applied to construct the radical polymerization-produced hydrogels, elastomers, and polymers.
format article
author Mingzhen Zhang
Dong Zhang
Hong Chen
Yanxian Zhang
Yonglan Liu
Baiping Ren
Jie Zheng
author_facet Mingzhen Zhang
Dong Zhang
Hong Chen
Yanxian Zhang
Yonglan Liu
Baiping Ren
Jie Zheng
author_sort Mingzhen Zhang
title A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
title_short A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
title_full A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
title_fullStr A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
title_full_unstemmed A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
title_sort multiscale polymerization framework towards network structure and fracture of double-network hydrogels
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/128c25a9b96045ecba1ed639512b44e3
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