Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations
Abstract Vitrimers are an innovative class of polymers that boast a remarkable fusion of mechanical and dynamic features, complemented by the added benefit of end‐of‐life recyclability. This extraordinary blend of properties makes them highly attractive for a variety of applications, such as the aut...
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| Format: | Article |
| Language: | English |
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Wiley
2024-02-01
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| Series: | Advanced Science |
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| Online Access: | https://doi.org/10.1002/advs.202302816 |
| _version_ | 1797329359165456384 |
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| author | Ke Li Nam Van Tran Yuqing Pan Sheng Wang Zhicheng Jin Guoliang Chen Shuzhou Li Jianwei Zheng Xian Jun Loh Zibiao Li |
| author_facet | Ke Li Nam Van Tran Yuqing Pan Sheng Wang Zhicheng Jin Guoliang Chen Shuzhou Li Jianwei Zheng Xian Jun Loh Zibiao Li |
| author_sort | Ke Li |
| collection | DOAJ |
| description | Abstract Vitrimers are an innovative class of polymers that boast a remarkable fusion of mechanical and dynamic features, complemented by the added benefit of end‐of‐life recyclability. This extraordinary blend of properties makes them highly attractive for a variety of applications, such as the automotive sector, soft robotics, and the aerospace industry. At their core, vitrimer materials consist of crosslinked covalent networks that have the ability to dynamically reorganize in response to external factors, including temperature changes, pressure variations, or shifts in pH levels. In this review, the aim is to delve into the latest advancements in the theoretical understanding and computational design of vitrimers. The review begins by offering an overview of the fundamental principles that underlie the behavior of these materials, encompassing their structures, dynamic behavior, and reaction mechanisms. Subsequently, recent progress in the computational design of vitrimers is explored, with a focus on the employment of molecular dynamics (MD)/Monte Carlo (MC) simulations and density functional theory (DFT) calculations. Last, the existing challenges and prospective directions for this field are critically analyzed, emphasizing the necessity for additional theoretical and computational advancements, coupled with experimental validation. |
| first_indexed | 2024-03-08T07:04:33Z |
| format | Article |
| id | doaj.art-3da51326777c432696b48fe58e970456 |
| institution | Directory Open Access Journal |
| issn | 2198-3844 |
| language | English |
| last_indexed | 2024-03-08T07:04:33Z |
| publishDate | 2024-02-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advanced Science |
| spelling | doaj.art-3da51326777c432696b48fe58e9704562024-02-03T05:02:43ZengWileyAdvanced Science2198-38442024-02-01115n/an/a10.1002/advs.202302816Next‐Generation Vitrimers Design through Theoretical Understanding and Computational SimulationsKe Li0Nam Van Tran1Yuqing Pan2Sheng Wang3Zhicheng Jin4Guoliang Chen5Shuzhou Li6Jianwei Zheng7Xian Jun Loh8Zibiao Li9Institute of Materials Research and Engineering (IMRE) Agency for Science, Technology and Research (A*STAR) 2 Fusionopolis Way, Innovis #08‐03 Singapore 138634 Republic of SingaporeSchool of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore 639798 SingaporeSchool of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore 639798 SingaporeInstitute of Sustainability for Chemicals, Energy and Environment (ISCE2) Agency for Science, Technology and Research (A*STAR) Singapore 138634 SingaporeLaboratory for Biomaterials and Drug Delivery The Department of Anesthesiology Critical Care and Pain Medicine Boston Children's Hospital Harvard Medical School Boston MA 02115 USASchool of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore 639798 SingaporeSchool of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore 639798 SingaporeInstitute of High Performance Computing (IHPC) Agency for Science, Technology and Research (A*STAR) 1 Fusionopolis Way, #16‐16 Connexis Singapore 138632 Republic of SingaporeInstitute of Materials Research and Engineering (IMRE) Agency for Science, Technology and Research (A*STAR) 2 Fusionopolis Way, Innovis #08‐03 Singapore 138634 Republic of SingaporeInstitute of Materials Research and Engineering (IMRE) Agency for Science, Technology and Research (A*STAR) 2 Fusionopolis Way, Innovis #08‐03 Singapore 138634 Republic of SingaporeAbstract Vitrimers are an innovative class of polymers that boast a remarkable fusion of mechanical and dynamic features, complemented by the added benefit of end‐of‐life recyclability. This extraordinary blend of properties makes them highly attractive for a variety of applications, such as the automotive sector, soft robotics, and the aerospace industry. At their core, vitrimer materials consist of crosslinked covalent networks that have the ability to dynamically reorganize in response to external factors, including temperature changes, pressure variations, or shifts in pH levels. In this review, the aim is to delve into the latest advancements in the theoretical understanding and computational design of vitrimers. The review begins by offering an overview of the fundamental principles that underlie the behavior of these materials, encompassing their structures, dynamic behavior, and reaction mechanisms. Subsequently, recent progress in the computational design of vitrimers is explored, with a focus on the employment of molecular dynamics (MD)/Monte Carlo (MC) simulations and density functional theory (DFT) calculations. Last, the existing challenges and prospective directions for this field are critically analyzed, emphasizing the necessity for additional theoretical and computational advancements, coupled with experimental validation.https://doi.org/10.1002/advs.202302816bond exchange reactionsdensity functional theorymolecular dynamics simulationsMonte Carlo simulationsvitrimers |
| spellingShingle | Ke Li Nam Van Tran Yuqing Pan Sheng Wang Zhicheng Jin Guoliang Chen Shuzhou Li Jianwei Zheng Xian Jun Loh Zibiao Li Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations Advanced Science bond exchange reactions density functional theory molecular dynamics simulations Monte Carlo simulations vitrimers |
| title | Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations |
| title_full | Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations |
| title_fullStr | Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations |
| title_full_unstemmed | Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations |
| title_short | Next‐Generation Vitrimers Design through Theoretical Understanding and Computational Simulations |
| title_sort | next generation vitrimers design through theoretical understanding and computational simulations |
| topic | bond exchange reactions density functional theory molecular dynamics simulations Monte Carlo simulations vitrimers |
| url | https://doi.org/10.1002/advs.202302816 |
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