{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T12:18:07Z","timestamp":1790252287905,"version":"4.1.0"},"reference-count":32,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2024,4,2]],"date-time":"2024-04-02T00:00:00Z","timestamp":1712016000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Stipendium Hungaricum","award":["23921"],"award-info":[{"award-number":["23921"]}]},{"name":"Stipendium Hungaricum","award":["2022-2.1.1-NL-2022-00004"],"award-info":[{"award-number":["2022-2.1.1-NL-2022-00004"]}]},{"name":"Ministry of Culture and Innovation and the National Research, Development and Innovation Office within the Quantum Information National Laboratory of Hungary","award":["23921"],"award-info":[{"award-number":["23921"]}]},{"name":"Ministry of Culture and Innovation and the National Research, Development and Innovation Office within the Quantum Information National Laboratory of Hungary","award":["2022-2.1.1-NL-2022-00004"],"award-info":[{"award-number":["2022-2.1.1-NL-2022-00004"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C5H5 (fragment of ferrocene), C5, C5+H2; C6H6 (benzene), C6, C6+H2; C20H12 (perylene); and C24H12 (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube.<\/jats:p>","DOI":"10.3390\/nano14070627","type":"journal-article","created":{"date-parts":[[2024,4,3]],"date-time":"2024-04-03T00:58:38Z","timestamp":1712105918000},"page":"627","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube"],"prefix":"10.3390","volume":"14","author":[{"given":"Somayeh","family":"Eskandari","sequence":"first","affiliation":[{"name":"Department of Biological Physics, E\u00f6tv\u00f6s University, 1117 Budapest, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J\u00e1nos","family":"Koltai","sequence":"additional","affiliation":[{"name":"Department of Biological Physics, E\u00f6tv\u00f6s University, 1117 Budapest, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Istv\u00e1n","family":"L\u00e1szl\u00f3","sequence":"additional","affiliation":[{"name":"Department of Theoretical Physics, Budapest University of Technology and Economics, 1111 Budapest, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9752-2769","authenticated-orcid":false,"given":"Jen\u0151","family":"K\u00fcrti","sequence":"additional","affiliation":[{"name":"Department of Biological Physics, E\u00f6tv\u00f6s University, 1117 Budapest, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,4,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1039\/c0nr00005a","article-title":"A chemical combination reaction within single-walled carbon nanotubes","volume":"2","author":"Wang","year":"2010","journal-title":"Nanoscale"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"9306","DOI":"10.1021\/nn204596p","article-title":"Carbon nanotubes: From nano test tube to nano-reactor","volume":"5","author":"Khlobystov","year":"2011","journal-title":"ACS Nano"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"4727","DOI":"10.1039\/C6CS00090H","article-title":"Chemical reactions confined within carbon nanotubes","volume":"45","author":"Miners","year":"2016","journal-title":"Chem. 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