A multiscale polymerization framework towards network structure and fracture of double-network hydrogels
نویسندگان
چکیده
Abstract Double-network (DN) hydrogels, consisting of two contrasting and interpenetrating polymer networks, are considered as perhaps the toughest soft-wet materials. Current knowledge DN gels from synthesis methods to toughening mechanisms almost exclusively comes chemically-linked hydrogels by experiments. Molecular modeling simulations inhomogeneous structure in have proved be extremely challenging. Herein, we developed a new multiscale simulation platform computationally investigate early fracture physically-chemically linked agar/polyacrylamide (agar/PAM) at long timescale. A “random walk reactive polymerization” (RWRP) was mimic radical polymerization process, which enables construct agar/PAM hydrogel monomers, while conventional steered MD were conducted examine structural-dependent energy dissipation behaviors relax deformation states. Collective results revealed that attributed combination pulling out agar chains DNs, disruption massive hydrogen bonds between within structures, strong association water molecules with both thus explaining different mechanical enhancement hydrogels. This computational work provided atomic details network structure, dynamics, solvation, interactions hybrid hydrogel, mode behavior help design tough structures efficient modes. Additionally, RWRP algorithm can generally applied polymerization-produced elastomers, polymers.
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ژورنال
عنوان ژورنال: npj computational materials
سال: 2021
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-021-00509-5