Asokan Poorani Sathya Prasanna, R. Akash, R.M. Hariharan, D. John Thiruvadigal, K. Janani Sivasankar, Sang-Jae Kim
{"title":"Understanding the Fundamentals of Contact Electrification in Polymer-Polymer Based Systems Using Density of States and Mulliken Charge Analysis","authors":"Asokan Poorani Sathya Prasanna, R. Akash, R.M. Hariharan, D. John Thiruvadigal, K. Janani Sivasankar, Sang-Jae Kim","doi":"10.1016/j.nanoen.2025.111308","DOIUrl":null,"url":null,"abstract":"Contact electrification (CE) is the phenomenon of charge transfer that occurs due to the contact or friction between two different affinity materials. Understanding the fundamentals of contact electrification in polymer-polymer-based interaction is crucial. To elucidate the fundamentals of contact electrification in polymer-polymer systems, we performed a computational analysis of common tribopolymers interaction with different amino acids. Molecular descriptors, density of states (DOS), electron density difference (EDD) mapping, and Mulliken charge analysis were employed to characterize the influence of electrophilicity or nucleophilicity, the role of triboactive sites, and the changes in energy states during charge transfer kinetics in polymer- polymer-based interactions during CE. This study offers new insights into charge transfer kinetics during CE by analyzing different interaction distances. The study leads to the proposition of a refined theory for understanding contact electrification in polymer-polymer-based systems.","PeriodicalId":394,"journal":{"name":"Nano Energy","volume":"30 1","pages":"111308"},"PeriodicalIF":16.8000,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nano Energy","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.nanoen.2025.111308","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Contact electrification (CE) is the phenomenon of charge transfer that occurs due to the contact or friction between two different affinity materials. Understanding the fundamentals of contact electrification in polymer-polymer-based interaction is crucial. To elucidate the fundamentals of contact electrification in polymer-polymer systems, we performed a computational analysis of common tribopolymers interaction with different amino acids. Molecular descriptors, density of states (DOS), electron density difference (EDD) mapping, and Mulliken charge analysis were employed to characterize the influence of electrophilicity or nucleophilicity, the role of triboactive sites, and the changes in energy states during charge transfer kinetics in polymer- polymer-based interactions during CE. This study offers new insights into charge transfer kinetics during CE by analyzing different interaction distances. The study leads to the proposition of a refined theory for understanding contact electrification in polymer-polymer-based systems.
期刊介绍:
Nano Energy is a multidisciplinary, rapid-publication forum of original peer-reviewed contributions on the science and engineering of nanomaterials and nanodevices used in all forms of energy harvesting, conversion, storage, utilization and policy. Through its mixture of articles, reviews, communications, research news, and information on key developments, Nano Energy provides a comprehensive coverage of this exciting and dynamic field which joins nanoscience and nanotechnology with energy science. The journal is relevant to all those who are interested in nanomaterials solutions to the energy problem.
Nano Energy publishes original experimental and theoretical research on all aspects of energy-related research which utilizes nanomaterials and nanotechnology. Manuscripts of four types are considered: review articles which inform readers of the latest research and advances in energy science; rapid communications which feature exciting research breakthroughs in the field; full-length articles which report comprehensive research developments; and news and opinions which comment on topical issues or express views on the developments in related fields.