Molecular dynamics simulation insight into the temperature dependence and healing mechanism of an intrinsic self-healing polyurethane elastomer

Literature Information

Publication Date 2020-07-13
DOI 10.1039/D0CP03013A
Impact Factor 3.676
Authors

Xianling Chen, Jing Zhu, Jun Chen, Haobei Liu, Meng Zhang


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Abstract

An intrinsic self-healing polyurethane (PU) elastomer was synthesized in our previous work. In this work, three-dimensional (3D) micro-crack models based on experimental samples were further introduced to investigate their self-healing behavior, mechanism, and temperature dependence by molecular dynamics (MD) simulations. In particular, the number, type, strength, and lifetime of hydrogen bonds as well as the microscopic behavior of molecular diffusion in the self-healing process were investigated. It was found that the self-healing capacity of PU mainly results from intermolecular electrostatic interactions, and the hydrogen bond plays a key role in electrostatic interactions. There is an optimum ratio of soft and hard segments at which the number of hydrogen bonds is appropriate and the self-healing capacity is optimum. Besides, the temperature has an optimal value at which the self-healing rate of PU is the fastest. The exchanges of hydrogen bonds, which endowed PU with self-healing capacity, were further revealed intuitively. We found that the exchanges of hydrogen bonds are reversible and more likely to occur on the urethane groups. This study deepened the understanding of the self-healing character of PU at the molecular level.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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