Preparation and dynamic simulation of a hemin reversible associated copolymer with self-healing properties
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Huijia Lu
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Bin Pan
Abstract
A reversible associated copolymer capable of healing at room temperature was constructed using acrylic acid (AA) and hemin as anionic monomers, and methacryloyloxyethyl trimethylammonium chloride (DMC) as the cationic monomer. Through optimization of the synthesis conditions, characterization by 1HNMR, infrared spectroscopy, ultraviolet-visible spectroscopy, Thermogravimetric analysis, differential scanning calorimetry, and construction of reasonable models for dynamic simulation, the following conclusions were obtained: The introduction of Hemin could convert light energy into heat energy, accelerating the healing of damaged areas; the predicted glass transition temperature value matched well with the experimental value, demonstrating the reliability of the constructed polymer model; the cohesive energy density (CED), dominated by electrostatic interactions, was identified as the key factor in the self-healing mechanism; the study also visually captured the microscopic process of self-healing within the polymer, providing a detailed understanding of the molecular rearrangements that facilitate this process. This work offers valuable insights into the design of reversible associated polymers, contributing to the broader goal of developing functional polymer materials aligned with circular economy principles.
Funding source: The general program of the Education Department of Liaoning Province
Award Identifier / Grant number: LJKMZ20220742
Funding source: Talent Scientific Research Fund of LNPU
Award Identifier / Grant number: No. 2016XJJ-010
Funding source: National Natural Science Foundation of China
Award Identifier / Grant number: No.61602228
Funding source: Liaoning Revitalization Talents Program
Award Identifier / Grant number: No. XLYC1807266
Acknowledgments
The authors would like to acknowledge Liaoning Petrochemical University.
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Research ethics: Not applicable.
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Informed consent: Not applicable.
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Author contributions: Xiaorong Wang contributed to the conception of the study and wrote the manuscript; Huijia Lu and Xiaozhen Zhang performed the experiment; Bin Pan contributed significantly to analysis; Zhimin Ma performed the data analyses and manuscript preparation; Hui Lv helped perform the analysis with constructive discussions; Ye Tian helped do the revision; Jianxue Zhou helped perform the analysis with constructive discussions.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interest: The authors state no conflict of interest.
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Research funding: This work is financially supported by the Talent Scientific Research Fund of LNPU (No. 2016XJJ-010), the general program of the Education Department of Liaoning Province (No. LJKMZ20220742), National Natural Science Foundation of China (No.61602228), and the Liaoning Revitalization Talents Program (No. XLYC1807266).
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Data availability: All data generated or analyzed during this study are included in this published article.
References
1. Huang, X. W.; Wang, X. F.; Shi, C. Y.; Liu, Y.; Wei, Y. Research on Synthesis and Self-Healing Properties of Interpenetrating Network Hydrogels Based on Reversible Covalent and Reversible Non-covalent Bonds. J. Polym. Res. 2021, 28, 1; https://doi.org/10.1007/s10965-020-02155-9.Suche in Google Scholar
2. Mo, Y.; Danovich, D.; Shaik, S. The Roles of Charge Transfer and Polarization in Non-covalent Interactions: A Perspective from Ab Initio Valence Bond Methods. J. Mol. Model. 2022, 28, 274; https://doi.org/10.1007/s00894-022-05187-8.Suche in Google Scholar PubMed
3. Sławomir, J. Grabowski. Non-covalent Interactions-QTAIM and NBO Analysis. J. Mol. Model. 2013, 19, 4713–4721; https://doi.org/10.1007/s00894-012-1463-7.Suche in Google Scholar PubMed
4. Rizalina, T.; Otilia, M.; Manue, Y. M.; Merced, M. C. Characterizing Magnesium Bonds: Main Features of a Non-covalent Interaction. The Oretical Chemistry Accounts 2017, 136, 36; https://doi.org/10.1007/s00214-017-2065-3.Suche in Google Scholar
5. Fu, D. H.; Pu, W. L.; Wang, Z. H.; Lu, X. L.; Sun, S. J.; Yu, C. J.; Xia, H. S. A Facile Dynamic Crosslinked Healable Poly(Oxime-Urethane) Elastomer With High Elastic Recovery and Recyclability. J. Mater. Chem. A 2018, 6 (37), 18154–18164; https://doi.org/10.1039/c8ta06059b.Suche in Google Scholar
6. Lv, H.; Song, Y.; Zhang, H.; He, Y.; Hou, X.; Sun, J.; Wang, X. Synthesis and Simulation of Polymers Based on Multiple Hydrogen Bonds. J. Mol. Liq. 2024, 401, 124750; https://doi.org/10.1016/j.molliq.2024.124750.Suche in Google Scholar
7. Hu, J.; Mo, R. B.; Jiang, X.; Sheng, X. X.; Zhang, X. Y. Towards Mechanical Robust yet Self-Healing Polyurethane Elastomers via Combination of Dynamic Main Chain and Dangling Quadruple Hydrogen Bonds. Polymer 2019, 183, 121912; https://doi.org/10.1016/j.polymer.2019.121912.Suche in Google Scholar
8. Wang, J. Individual And Combined Cardiometabolic Morbidities And the Subsequent Risk of Cardiovascular Events in Chinese Adults; Jilin University: Jilin, 2021.Suche in Google Scholar
9. Fang, Y. L.; Du, X. S.; Jiang, Y. X.; Du, Z. L.; Pan, P. T.; Cheng, X.; Wang, H. B. Thermal-Driven Self-Healing and Recyclable Waterborne Polyurethane Films Based on Reversible Covalent Interaction. ACS Sustain. Chem. Eng. 2018, 6 (11), 14490–14500; https://doi.org/10.1021/acssuschemeng.8b03151.Suche in Google Scholar
10. Liu, M. C.; Zhong, J.; Li, Z. J.; Rong, J. C.; Yang, K.; Zhou, J. Y.; Shen, L.; Gao, F.; Huang, X. L.; He, H. F. A High Stiffness and Self-Healable Polyurethane Based on Disulfide Bonds and Hydrogen Bonding. Eur. Polym. J. 2020, 124, 109475; https://doi.org/10.1016/j.eurpolymj.2020.109475.Suche in Google Scholar
11. Zhang, Z. P.; Rong, M. Z.; Zhang, M. Q.; YuanC, E. Alkoxyamine With Reduced Homolysis Temperature and its Application in Repeated Autonomous Self-Healing of Stiff Polymers. Polym. Chem. 2013, 4 (17), 4648–4654; https://doi.org/10.1039/c3py00679d.Suche in Google Scholar
12. Feula, A.; Tang, X. G.; Giannakopoulos, I.; Chippindale, A. M.; Hamley, I. W.; Francesca, G.; Buckley, C. P.; Siviour, C. R.; Hayes, W. An Adhesive Elastomeric Supramolecular Polyurethane Healable at Body Temperature. Chem. Sci. 2016, 7 (7), 4291–4300; https://doi.org/10.1039/c5sc04864h.Suche in Google Scholar PubMed PubMed Central
13. Gao, W. T.; Bie, M. Y.; Quan, Y. E.; Zhu, J. Y.; Zhang, W. Q. Self-healing, Reprocessing and Sealing Abilities of Polysulfide-Based Polyurethane. Polymer 2018, 151, 27–33; https://doi.org/10.1016/j.polymer.2018.07.047.Suche in Google Scholar
14. Burattini, S.; Greenland, B. W.; Merino, D. H.; Weng, W. J.; Seppala, J.; Colquhoun, H. M.; Hayes, W.; Mackay, M. E.; Hamley, L. W.; Bowan, S. J. A Healable Supramolecular Polymer Blend Based on Aromatic π−π Stacking and Hydrogen-Bonding Interactions. J. Am. Chem. Soc. 2010, 132 (34), 12051–12058; https://doi.org/10.1021/ja104446r.Suche in Google Scholar PubMed
15. Broden, D.; Jiang, Z.; Li, R. W.; Connal, L. A. Self-Healing Polymer Network With High Strength, Tunable Properties, and Biocompatibility. Chem. Mater. 2021, 33, 3712–3720; https://doi.org/10.1021/acs.chemmater.1c00707.Suche in Google Scholar
16. Urban, M. W.; Davydovich, D.; Yang, Y.; Demir, T.; Casabianca, L. Key-and-Lock Commodity Self-Healing Copolymers. Science 2018, 362, 6411; https://doi.org/10.1126/science.aat2975.Suche in Google Scholar PubMed
17. Wang, S.; Fu, D. H.; Wang, X. R.; Martone, A.; Liu, X. L.; Lavorgna, M.; Wang, Z. H.; Amendola, E.; Xia, H. S. High Performance Dynamic Covalent Crosslinked Polyacylsemicarbazide Composites with Self-Healing and Recycling Capabilities. J. Mater. Chem. A 2021, 9, 4055–4065; https://doi.org/10.1039/d0ta11251h.Suche in Google Scholar
18. Jakub, Š.; Miroslav, P.; Petr, K.; Klara, M.; Jan, S.; Ludvík, B.; Vítězslav, Z. Geometry Optimization of Zirconium Sulfophenylphosphonate Layers by Molecular Simulation Methods. J. Mol. Model. 2018, 24, 10; https://doi.org/10.1007/s00894-017-3549-8.Suche in Google Scholar PubMed
19. Feula, A., Giannakopoulos, I., Chippindale, A. M., Hamley, I. W., Greco, F. H., Buckley, C. P., Siviour, C. R., Hayes, W. An Adhesive Elastomeric Supramolecular Polyurethane Healable at Body Temperature. Chem. Sci. 2016, 7, 4291–4300.10.1039/C5SC04864HSuche in Google Scholar
20. Liang, X. Y.; Zhang, X.; Zhang, L.; Liu, L.; Du, J.; Zhu, X.; Ng, K. M. Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics; Dalian University of Technology: Liaoning, 2019.10.1021/acs.iecr.9b02769Suche in Google Scholar
21. Wu, Y. C.; Huang, H.; Li, G.; Yan, X.; Yu, Z.; Wang, K. Advances in Engineering Perovskite Oxides for Photochemical and Photoelectrochemical Water Splitting; Hefei University of Technology: Anhui, 2021.Suche in Google Scholar
22. Vishal, B.; Denis, D.; Bernhard, E.; Pual, S. Cutoff-Based Modeling of Coulomb Interactions for Atomistic-To-Continuum Multiscale Methods. Multi. Sci. Eng. 2019, 1, 299–317; https://doi.org/10.1007/s42493-019-00027-z.Suche in Google Scholar
23. Long, Z. W.; Tang, X. Q.; Guo, N. N.; Ding, Y. H.; Ma, W. B.; YouL, Y.; Xu, F. Atomistic-Scale Investigation of Self-Healing Mechanism in Nano-Silica Modified Asphalt Through Molecular Dynamics Simulation. J. Infrastruct. 2022, 3, 4; https://doi.org/10.1186/s43065-022-00049-2.Suche in Google Scholar
24. Yi, Y.; Bi, P.; Zhao, X. F.; Wang, L. L. Molecular Dynamics Simulation of Diffusion of Hydrogen and its Isotopic Molecule in Polystyrene. J. Polym. Res. 2018, 25, 43; https://doi.org/10.1007/s10965-017-1406-1.Suche in Google Scholar
25. Anas, K.; Amirhadi, A.; Xia, W. J.; Bakhtiyor, R. Predicting Glass Transition of Amorphous Polymers by Application of Cheminformatics and Molecular Dynamics Simulations. Polymer 2021, 218, 123495; https://doi.org/10.1016/j.polymer.2021.123495.Suche in Google Scholar
26. Li, J. H.; Gong, J. H.; Chen, Q. L.; Liu, S. N.; Gao, J. The First-Principle Calculation Method for Thermal Structure Stability Analysis Based on the Simulation and Sensing on Cohesive Energy. Cluster Comput. 2019, 22, S6197–S6208; https://doi.org/10.1007/s10586-018-1897-5.Suche in Google Scholar
27. Sergiy, P. Hydration of Counterions Interacting with DNA Double Helix: A Molecular Dynamics Study. J. Mol. Model. 2018, 24, 171; https://doi.org/10.1007/s00894-018-3704-x.Suche in Google Scholar PubMed
28. Mustafa, B.; Kevin, D.; IraS, B.; Peter, L. D. Predicting Density of Amorphous Solid Materials Using Molecular Dynamics Simulation. AAPS PharmSciTech 2020, 21, 96; https://doi.org/10.1208/s12249-020-1632-4.Suche in Google Scholar PubMed
29. Wang, X. J.; Xiao, J. J. A Novel Dinuclear CuII Complex Based on Flexible Bis(triazole): Synthesis, Structure and Physical Properties. J. Struct. Chem. 2017, 28, 1645–1651; https://doi.org/10.1007/s11224-017-0930-2.Suche in Google Scholar
30. Jiang, Z. T.; Xu, P.; Sun, T. T. A Study on the Structural Transition of a Single Polymer Chain by Parallel Tempering Molecular Dynamics Simulation. Chin. J. Polym. Sci. 2012, 30, 45–55; https://doi.org/10.1007/s10118-012-1101-y.Suche in Google Scholar
31. Hu, W. B. The Surface Polymer Rubber-like Behavior Enhanced by the Glassy State of the Matrix. Acta Polymerica Sinica 2021, 52 (11), 1424–1426.Suche in Google Scholar
Supplementary Material
This article contains supplementary material (https://doi.org/10.1515/polyeng-2024-0102).
© 2024 Walter de Gruyter GmbH, Berlin/Boston
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Artikel in diesem Heft
- Frontmatter
- Material Properties
- Effect of epoxidized soybean oil on melting behavior of poly(l-lactic acid) and poly(d-lactic acid) blends after isothermal crystallization
- An experimental investigation on the influence of pore foaming agent particle size on cell morphology, hydrophobicity, and acoustic performance of open cell poly (vinylidene fluoride) polymeric foams
- Reinforcement of recycled polypropylene by nano lanthana with improved thermal, mechanical and antimicrobial properties
- Microstructure-mechanical property relationships of polymer nanocomposite reinforced with lyophilized montmorillonite/carbon nanotubes hybrid particles
- Preparation and Assembly
- Preparation and dynamic simulation of a hemin reversible associated copolymer with self-healing properties
- Molecularly imprinted polymer for the selective removal of direct violet 51 from wastewater: synthesis, characterization, and environmental applications
- Engineering and Processing
- Comparative analysis of 3D-printed and freeze-dried biodegradable gelatin methacrylate/ poly‐ε‐caprolactone- polyethylene glycol-poly‐ε‐caprolactone (GelMA/PCL-PEG-PCL) hydrogels for bone applications
- Thermally conductive and electrically insulated DGEBA-epoxy nano-composite fabricated by integrating GO/h-BN and rGO/h-BN hybrid for thermal management applications: a comparative analysis
