Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation

[2107.08283] Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Applied Physics arXiv:2107.08283 (physics) [Submitted on 17 Jul 2021] Title: Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation Authors: Yu Zhu , Xinrui Yang , Famin Yu , Rui Wang , Qiang Chen , Zhanwen Zhang , Zhigang Wang View a PDF of the paper titled Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation, by Yu Zhu and 6 other authors View PDF Abstract: The low degradability of common polymers composed of light elements, results in a serious impact on the environment, which has become an urgent problem to be solved. As the reverse process of monomer polymerization, what deviates degradation from the idealized sequential depolymerization process, thereby bringing strange degradation products or even hindering further degradation? This is a key issue at the atomic level that must be addressed. Herein, we reveal that hydrogen atom transfer (HAT) during degradation, which is usually attributed to the thermal effect, unexpectedly exhibits a strong high-temperature tunnelling effect. This gives a possible answer to the above question. High-precision first-principles calculations show that, in various possible HAT pathways, lower energy barrier and stronger tunnelling effect make the HAT reaction related to the active end of the polymer occur more easily. In particular, although the energy barrier of the HAT reaction is only of 0.01 magnitude different from depolymerization, the tunnelling probability of the former can be 14~32 orders of magnitude greater than that of the latter. Furthermore, chain scission following HAT will lead to a variety of products other than monomers. Our work highlights that quantum tunnelling may be an important source of uncertainty in degradation and will provide a direction for regulating the polymer degradation process. Comments: 13 pages, 2 figures Subjects: Applied Physics (physics.app-ph) ; Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph) Cite as: arXiv:2107.08283 [physics.app-ph] (or arXiv:2107.08283v1 [physics.app-ph] for this version) https://doi.org/10.48550/arXiv.2107.08283 Focus to learn more arXiv-issued DOI via DataCite Journal reference: iScience, 2022, 25, 103674 Related DOI : https://doi.org/10.1016/j.isci.2021.103674 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Sat, 17 Jul 2021 17:03:34 UTC (814 KB) Full-text links: Access Paper: View a PDF of the paper titled Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation, by Yu Zhu and 6 other authors View PDF view license Current browse context: physics.app-ph < prev | next > new | recent | 2021-07 Change to browse by: cond-mat cond-mat.mtrl-sci physics physics.chem-ph physics.comp-ph References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

Related documents

• Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation#611208
• Pt single‐atom catalysts on FTO for optically invisible pH‐universal hydrogen evolution electrodes#1039034
• Switching adsorbent layered material that enables stepwise capture of C8 aromatics via single-crystal-to-single-crystal transformations#648859
• Fault-tolerant hyper-Ramsey spectroscopy of ultra-narrow clock transitions with dynamical decoupling#652072
• Fault-tolerant hyper-Ramsey spectroscopy of ultra-narrow clock transitions with dynamical decoupling#650619