{"title":"双节碳纳米管和氮化硼纳米管内富勒烯封装的连续建模","authors":"A Kia, F Sadeghi, R Ansari","doi":"10.1007/s12034-024-03157-9","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, semi-infinite two-section nanotubes of different radii are used as nanocontainers to encapsulate spherical fullerenes. In particular, the encapsulation behaviours of C<sub>60</sub> and B<sub>36</sub>N<sub>36</sub> fullerenes inside carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) are investigated. In order to determine the van der Waals (vdW) interactions between fullerenes and two-section nanotubes, the continuum approximation along with the classical 6-12 Lennard–Jones (LJ) potential function is employed. The proposed continuum model provides explicit analytical expressions for the evaluations of total potential energy and interaction force. Moreover, the suction energy, a measure of the total increase in the kinetic energy experienced by the core, is derived as a function of geometrical parameters and materials of fullerene and nanotube. For C<sub>60</sub>-CNT, C<sub>60</sub>-BNNT, B<sub>36</sub>N<sub>36</sub>-CNT and B<sub>36</sub>N<sub>36</sub>-BNNT mechanisms, the distributions of vdW interactions as well as the nature of suction energy are studied in detail. It is demonstrated that the weakest and strongest interactions are related to C<sub>60</sub>-CNT and B<sub>36</sub>N<sub>36</sub>-BNNT mechanisms. In addition, the interaction of B<sub>36</sub>N<sub>36</sub>-CNT mechanism is found to be stronger than that of C<sub>60</sub>-BNNT one. It is further found that the length of the first section of the nanotube has a negligible effect on the vdW interactions and suction energy. The results of this study also suggest that for a given type of fullerene, the suction radius of CNTs is smaller than that of BNNTs. By contrast, the optimal radius that gives rise to maximum suction energy is unique for all considered mechanisms. The present theoretical study presents deep insights into the basic concepts of encapsulation behaviour and it could be useful to guide the design of novel nanodevices where the nanocapsule may be utilized as a drug container.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Continuum modelling of fullerene encapsulation inside two-section carbon and boron nitride nanotubes\",\"authors\":\"A Kia, F Sadeghi, R Ansari\",\"doi\":\"10.1007/s12034-024-03157-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this study, semi-infinite two-section nanotubes of different radii are used as nanocontainers to encapsulate spherical fullerenes. In particular, the encapsulation behaviours of C<sub>60</sub> and B<sub>36</sub>N<sub>36</sub> fullerenes inside carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) are investigated. In order to determine the van der Waals (vdW) interactions between fullerenes and two-section nanotubes, the continuum approximation along with the classical 6-12 Lennard–Jones (LJ) potential function is employed. The proposed continuum model provides explicit analytical expressions for the evaluations of total potential energy and interaction force. Moreover, the suction energy, a measure of the total increase in the kinetic energy experienced by the core, is derived as a function of geometrical parameters and materials of fullerene and nanotube. For C<sub>60</sub>-CNT, C<sub>60</sub>-BNNT, B<sub>36</sub>N<sub>36</sub>-CNT and B<sub>36</sub>N<sub>36</sub>-BNNT mechanisms, the distributions of vdW interactions as well as the nature of suction energy are studied in detail. It is demonstrated that the weakest and strongest interactions are related to C<sub>60</sub>-CNT and B<sub>36</sub>N<sub>36</sub>-BNNT mechanisms. In addition, the interaction of B<sub>36</sub>N<sub>36</sub>-CNT mechanism is found to be stronger than that of C<sub>60</sub>-BNNT one. It is further found that the length of the first section of the nanotube has a negligible effect on the vdW interactions and suction energy. The results of this study also suggest that for a given type of fullerene, the suction radius of CNTs is smaller than that of BNNTs. By contrast, the optimal radius that gives rise to maximum suction energy is unique for all considered mechanisms. The present theoretical study presents deep insights into the basic concepts of encapsulation behaviour and it could be useful to guide the design of novel nanodevices where the nanocapsule may be utilized as a drug container.</p></div>\",\"PeriodicalId\":502,\"journal\":{\"name\":\"Bulletin of Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Bulletin of Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12034-024-03157-9\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12034-024-03157-9","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Continuum modelling of fullerene encapsulation inside two-section carbon and boron nitride nanotubes
In this study, semi-infinite two-section nanotubes of different radii are used as nanocontainers to encapsulate spherical fullerenes. In particular, the encapsulation behaviours of C60 and B36N36 fullerenes inside carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) are investigated. In order to determine the van der Waals (vdW) interactions between fullerenes and two-section nanotubes, the continuum approximation along with the classical 6-12 Lennard–Jones (LJ) potential function is employed. The proposed continuum model provides explicit analytical expressions for the evaluations of total potential energy and interaction force. Moreover, the suction energy, a measure of the total increase in the kinetic energy experienced by the core, is derived as a function of geometrical parameters and materials of fullerene and nanotube. For C60-CNT, C60-BNNT, B36N36-CNT and B36N36-BNNT mechanisms, the distributions of vdW interactions as well as the nature of suction energy are studied in detail. It is demonstrated that the weakest and strongest interactions are related to C60-CNT and B36N36-BNNT mechanisms. In addition, the interaction of B36N36-CNT mechanism is found to be stronger than that of C60-BNNT one. It is further found that the length of the first section of the nanotube has a negligible effect on the vdW interactions and suction energy. The results of this study also suggest that for a given type of fullerene, the suction radius of CNTs is smaller than that of BNNTs. By contrast, the optimal radius that gives rise to maximum suction energy is unique for all considered mechanisms. The present theoretical study presents deep insights into the basic concepts of encapsulation behaviour and it could be useful to guide the design of novel nanodevices where the nanocapsule may be utilized as a drug container.
期刊介绍:
The Bulletin of Materials Science is a bi-monthly journal being published by the Indian Academy of Sciences in collaboration with the Materials Research Society of India and the Indian National Science Academy. The journal publishes original research articles, review articles and rapid communications in all areas of materials science. The journal also publishes from time to time important Conference Symposia/ Proceedings which are of interest to materials scientists. It has an International Advisory Editorial Board and an Editorial Committee. The Bulletin accords high importance to the quality of articles published and to keep at a minimum the processing time of papers submitted for publication.