{"title":"On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations","authors":"Pingfang Yuan, Zhenfeng Liu, Yanxin Xie, Yafei Meng, Mengdie Li, Keke Chen","doi":"10.1007/s10910-024-01588-7","DOIUrl":null,"url":null,"abstract":"<div><p>The effect of defects on the thermal properties of Ψ-Graphene Nanotubes (Ψ-GNTs) is investigated in this study using Molecular Dynamics simulations. The results reveal that the thermal properties of Ψ-GNTs are profoundly impacted by the presence of defects. Specifically, a significant reduction in thermal conductivity is observed with increasing defect concentrations. This reduction is attributed to the scattering of phonons by the defects, which leads to increased phonon–phonon interactions and decreased thermal transport efficiency. Furthermore, the effect of temperature on the thermal properties of defective Ψ-GNTs is investigated. The findings demonstrate a nonlinear decrease in thermal conductivity with increasing temperature.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 5","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10910-024-01588-7","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The effect of defects on the thermal properties of Ψ-Graphene Nanotubes (Ψ-GNTs) is investigated in this study using Molecular Dynamics simulations. The results reveal that the thermal properties of Ψ-GNTs are profoundly impacted by the presence of defects. Specifically, a significant reduction in thermal conductivity is observed with increasing defect concentrations. This reduction is attributed to the scattering of phonons by the defects, which leads to increased phonon–phonon interactions and decreased thermal transport efficiency. Furthermore, the effect of temperature on the thermal properties of defective Ψ-GNTs is investigated. The findings demonstrate a nonlinear decrease in thermal conductivity with increasing temperature.
期刊介绍：
The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches.
Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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