{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T12:18:17Z","timestamp":1787746697610,"version":"build-2784847793"},"reference-count":105,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003593","name":"National Council for Scientific and Technological Development","doi-asserted-by":"publisher","award":["305053\/2023-0"],"award-info":[{"award-number":["305053\/2023-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"award":["305053\/2023-0"],"award-info":[{"award-number":["305053\/2023-0"]}],"id":[{"id":"https:\/\/ror.org\/03swz6y49","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>This research investigates the systematic nanomechanical behavior of tetragraphene-based nanotubes (TGCNTs) using classical molecular dynamics (CMD) simulations performed via the LAMMPS package with the reactive AIREBO-Morse potential. Tetragraphene is a novel carbon allotrope characterized by a unique mixture of sp2 and sp3 hybridization. We analyzed the nanomechanical properties of zigzag-like TGCNTs under uniaxial tensile loading, systematically examining the effects of chirality, diameter, length, and temperature ranging from 300 K to 2100 K, while maintaining a constant nanotube length. Our results reveal a distinct nanostructural degradation at high temperatures, where the nanotubes completely lose their structural stability above 1500 K. Under mechanical strain, the stress\u2013strain curves highlight a strong dependence on chirality. The (0,n) TGCNTs exhibit brittle behavior, characterized by a short, nearly linear curve that terminates abruptly at a rapid fracture point without significant plastic deformation. In contrast, the (n,0) TGCNTs demonstrate remarkable ductility and irreversible plastic deformation flow. This is evidenced by a distinct plateau effect with constant stress up to 20% strain, followed by ultimate fracture at a strain over 40%, indicating a stress-induced structural phase transition. To map their transverse elasticity, Poisson\u2019s ratio (\u03bd) was evaluated within the elastic regime, revealing an ultra-low value of \u03bd=0.07 for the TGCNT (0,10) in close agreement with density functional theory (DFT) benchmarks, contrasting with an anomalously high value of \u03bd=1.19 for the TGCNT (14,0) due to severe chiral anisotropy. The calculated Young modulus values range from 2379.90 to 3499.20 GPa.\u00c5 for (n,0) TGCNTs and 1886.70 to 2374.40 GPa.\u00c5 for (0,n) TGCNTs. These insights into the nanostructure\u2013property relationships of TGCNTs provide essential design guidelines for their application in flexible electronics, nanocomposites, and advanced nanoelectromechanical systems (NEMSs).<\/jats:p>","DOI":"10.3390\/nano16171062","type":"journal-article","created":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T10:59:23Z","timestamp":1787741963000},"page":"1062","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Tetragraphene-Based Nanotubes Under Temperature Effects: Atomistic Insights into Nanostructural Degradation via Reactive Molecular Dynamics"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3941-2382","authenticated-orcid":false,"given":"Jos\u00e9 Moreira De","family":"Sousa","sequence":"first","affiliation":[{"name":"Instituto Federal de Educa\u00e7\u00e3o, Ci\u00eancia e Tecnologia do Piau\u00ed\u2014IFPI, S\u00e3o Raimundo Nonato 64770-000, Piau\u00ed, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"866","DOI":"10.1515\/ijmr-1993-841209","article-title":"Materials science and technology\u2014A comprehensive treatment","volume":"84","author":"Cahn","year":"1993","journal-title":"Int. J. Mater. Res."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1016\/S1369-7021(07)70351-6","article-title":"The top ten advances in materials science","volume":"11","author":"Wood","year":"2008","journal-title":"Mater. Today"},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Bayda, S., Adeel, M., Tuccinardi, T., Cordani, M., and Rizzolio, F. (2019). The history of nanoscience and nanotechnology: From chemical\u2013physical applications to nanomedicine. Molecules, 25.","DOI":"10.3390\/molecules25010112"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1007\/BF02457417","article-title":"Nanoscience and nanotechnology on the balance","volume":"38","author":"Braun","year":"1997","journal-title":"Scientometrics"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"612","DOI":"10.1002\/adma.19920041003","article-title":"Nanochemistry: Synthesis in diminishing dimensions","volume":"4","author":"Ozin","year":"1992","journal-title":"Adv. Mater."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1088\/0957-4484\/7\/2\/001","article-title":"Nanoscience and nanotechnology in Europe","volume":"7","author":"Tolles","year":"1996","journal-title":"Nanotechnology"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1080\/14686996.2020.1761761","article-title":"Molecular swarm robots: Recent progress and future challenges","volume":"21","author":"Kabir","year":"2020","journal-title":"Sci. Technol. Adv. Mater."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"025006","DOI":"10.1088\/2058-9565\/abd3dc","article-title":"Quantum molecular robots","volume":"6","author":"Guerreiro","year":"2021","journal-title":"Quantum Sci. Technol."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"102504","DOI":"10.1016\/j.chempr.2025.102504","article-title":"A programmable modular robot for the synthesis of molecular machines","volume":"11","author":"Rauschen","year":"2025","journal-title":"Chem"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"491","DOI":"10.1016\/0003-4916(74)90208-5","article-title":"A theory of highly condensed matter","volume":"83","author":"Walecka","year":"1974","journal-title":"Ann. Phys."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Fradkin, E. (2013). Field Theories of Condensed Matter Physics, Cambridge University Press. [2nd ed.].","DOI":"10.1017\/CBO9781139015509"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/S0370-1573(96)00009-9","article-title":"Cosmological experiments in condensed matter systems","volume":"276","author":"Zurek","year":"1996","journal-title":"Phys. Rep."},{"key":"ref_13","unstructured":"Dresselhaus, M.S., Dresselhaus, G., and Jorio, A. (2007). Group Theory: Application to the Physics of Condensed Matter, Springer Science+Business Media."},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Mansoori, G.A. (2005). Principles of Nanotechnology: Molecular-Based Study of Condensed Matter in Small Systems, World Scientific Publishing Company.","DOI":"10.1142\/5749"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"213202","DOI":"10.1088\/0953-8984\/19\/21\/213202","article-title":"Experimental and theoretical studies of nanoparticles of antiferromagnetic materials","volume":"19","author":"Madsen","year":"2007","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_16","first-page":"144","article-title":"Batch kinetics, isotherm and thermodynamic studies of adsorption of strontium from aqueous solutions onto low cost rice-straw based carbons","volume":"3","author":"Yakout","year":"2010","journal-title":"Carbon Sci. Technol."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1038\/318162a0","article-title":"C60: Buckminsterfullerene","volume":"318","author":"Kroto","year":"1985","journal-title":"Nature"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1038\/354056a0","article-title":"Helical microtubules of graphitic carbon","volume":"354","author":"Iijima","year":"1991","journal-title":"Nature"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric field effect in atomically thin carbon films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1038\/nmat1849","article-title":"The rise of graphene","volume":"6","author":"Geim","year":"2007","journal-title":"Nat. Mater."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1103\/RevModPhys.81.109","article-title":"The electronic properties of graphene","volume":"81","author":"Guinea","year":"2009","journal-title":"Rev. Mod. Phys."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"902","DOI":"10.1021\/nl0731872","article-title":"Superior thermal conductivity of single-layer graphene","volume":"8","author":"Balandin","year":"2008","journal-title":"Nano Lett."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"012004","DOI":"10.1088\/1742-6596\/129\/1\/012004","article-title":"Optical properties of graphene","volume":"129","author":"Falkovsky","year":"2008","journal-title":"J. Phys. Conf. Ser."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1039\/C1SC00726B","article-title":"Unusual magnetic properties of graphene and related materials","volume":"3","author":"Rao","year":"2012","journal-title":"Chem. Sci."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1016\/j.pmatsci.2017.07.004","article-title":"Mechanical properties of graphene and graphene-based nanocomposites","volume":"90","author":"Papageorgiou","year":"2017","journal-title":"Prog. Mater. Sci."},{"key":"ref_26","unstructured":"De Sousa, J.M. (2021). Nanostructures failures and fully atomistic molecular dynamics simulations. Elasticity of Materials, IntechOpen."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"5782","DOI":"10.1002\/adma.201201482","article-title":"Graphene: An emerging electronic material","volume":"24","author":"Weiss","year":"2012","journal-title":"Adv. Mater."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"2979","DOI":"10.1021\/nn1006495","article-title":"Boron nitride nanotubes and nanosheets","volume":"4","author":"Golberg","year":"2018","journal-title":"ACS Nano"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"6687","DOI":"10.1063\/1.453405","article-title":"Structure-property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms","volume":"87","author":"Baughman","year":"1987","journal-title":"J. Chem. Phys."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/j.carbon.2015.09.039","article-title":"Torsional \u201csuperplasticity\u201d of graphyne nanotubes","volume":"96","author":"Brunetto","year":"2016","journal-title":"Carbon"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"2372","DOI":"10.1073\/pnas.1416591112","article-title":"Penta-graphene: A new carbon allotrope","volume":"112","author":"Zhang","year":"2015","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"33570","DOI":"10.1021\/acsomega.5c04245","article-title":"Bandgap engineering through topological and strain-induced changes in tetragraphene","volume":"10","author":"Pereira","year":"2025","journal-title":"ACS Omega"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1006\/jcph.1995.1039","article-title":"Fast parallel algorithms for short-range molecular dynamics","volume":"117","author":"Plimpton","year":"1995","journal-title":"J. Comput. Phys."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/j.parco.2011.08.005","article-title":"Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques","volume":"38","author":"Aktulga","year":"2012","journal-title":"Parallel Comput."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"304","DOI":"10.1177\/1094342017746221","article-title":"Optimizing the performance of reactive molecular dynamics simulations for many-core architectures","volume":"33","author":"Aktulga","year":"2019","journal-title":"Int. J. High Perform. Comput. Appl."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"1390","DOI":"10.1016\/j.jmrt.2023.02.193","article-title":"Investigation of the mechanical properties of different amorphous composites using the molecular dynamics simulation","volume":"24","author":"Tang","year":"2023","journal-title":"J. Mater. Res. Technol."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1007\/s00339-021-05047-x","article-title":"Fracture strength and fracture toughness of graphene: MD simulations","volume":"127","author":"Sutrakar","year":"2021","journal-title":"Appl. Phys. A"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"08SP09","DOI":"10.35848\/1347-4065\/ad66d7","article-title":"Mechanical properties of Si(1\u2212x)\u2013C(x): Strength and stiffness of materials using LAMMPS molecular dynamics simulation","volume":"63","author":"Petilla","year":"2024","journal-title":"Jpn. J. Appl. Phys."},{"key":"ref_39","doi-asserted-by":"crossref","unstructured":"Sakurai, J.J., Fu Tuan, S., and Newton, R.G. (1986). Modern Quantum Mechanics, American Institute of Physics.","DOI":"10.1063\/1.2815083"},{"key":"ref_40","unstructured":"Salinas, S. (2013). Introduction to Statistical Physics, Springer Science & Business Media."},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Monticelli, L., and Tieleman, D.P. (2012). Force fields for classical molecular dynamics. Biomolecular Simulations: Methods and Protocols, Springer.","DOI":"10.1007\/978-1-62703-017-5_8"},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"Allen, M.P., and Tildesley, D.J. (2017). Computer Simulation of Liquids, Oxford University Press.","DOI":"10.1093\/oso\/9780198803195.001.0001"},{"key":"ref_43","doi-asserted-by":"crossref","unstructured":"Rapaport, D.C. (2004). The Art of Molecular Dynamics Simulation, Cambridge University Press.","DOI":"10.1017\/CBO9780511816581"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"6472","DOI":"10.1063\/1.481208","article-title":"A reactive potential for hydrocarbons with intermolecular interactions","volume":"112","author":"Stuart","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1103\/PhysRev.159.98","article-title":"Computer \u201cexperiments\u201d on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules","volume":"159","author":"Verlet","year":"1967","journal-title":"Phys. Rev."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"170201","DOI":"10.1103\/PhysRevLett.97.170201","article-title":"Structural relaxation made simple","volume":"97","author":"Bitzek","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"134106","DOI":"10.1063\/1.2841941","article-title":"Optimization methods for finding minimum energy paths","volume":"128","author":"Sheppard","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"109584","DOI":"10.1016\/j.commatsci.2020.109584","article-title":"Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps","volume":"175","author":"Vaid","year":"2020","journal-title":"Comput. Mater. Sci."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1016\/0375-9601(83)90256-6","article-title":"The isothermal\/isobaric molecular dynamics ensemble","volume":"98","author":"Evans","year":"1983","journal-title":"Phys. Lett. A"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical dynamics: Equilibrium phase-space distributions","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"15609","DOI":"10.1039\/D5TA01619C","article-title":"First-principles and machine learning insights into the design of dott-carbon and its lithium-ion storage capacity","volume":"13","author":"Lima","year":"2025","journal-title":"J. Mater. Chem. A"},{"key":"ref_53","doi-asserted-by":"crossref","unstructured":"Xu, J., Geng, Y., Chu, Z., Hu, Q., Lei, Y., and Wang, Y. (2023). Systematically study the tensile and compressive behaviors of diamond-like carbon. Nanomaterials, 13.","DOI":"10.3390\/nano13111772"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"940","DOI":"10.1119\/1.13390","article-title":"Comments on virial theorems for bounded systems","volume":"51","author":"Swenson","year":"1983","journal-title":"Am. J. Phys."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1002\/9780470142820.ch4","article-title":"The virial theorem","volume":"58","author":"Marc","year":"1985","journal-title":"Adv. Chem. Phys."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"S319","DOI":"10.1088\/0965-0393\/12\/4\/S03","article-title":"Calculation of stress in atomistic simulation","volume":"12","author":"Zimmerman","year":"2004","journal-title":"Model. Simul. Mater. Sci. Eng."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"1375","DOI":"10.1063\/1.437577","article-title":"The virial theorem and stress calculation in molecular dynamics","volume":"70","author":"Tsai","year":"1979","journal-title":"J. Chem. Phys."},{"key":"ref_58","doi-asserted-by":"crossref","unstructured":"Attard, P. (2012). Non-Equilibrium Thermodynamics and Statistical Mechanics: Foundations and Applications, Oxford University Press.","DOI":"10.1093\/acprof:oso\/9780199662760.001.0001"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1122\/8.0000921","article-title":"Stress distributions in soft particle glasses: Insights from a thermodynamic model","volume":"69","author":"Bantawa","year":"2025","journal-title":"J. Rheol."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1140\/epjb\/s10051-021-00226-4","article-title":"Multiple timescale molecular dynamics with very large time steps: Avoidance of resonances","volume":"94","author":"Abreu","year":"2021","journal-title":"Eur. Phys. J. B"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"977","DOI":"10.1080\/00268978700100651","article-title":"The virial expansion of the grand potential at spherical and planar walls","volume":"60","author":"McQuarrie","year":"2007","journal-title":"Mol. Phys."},{"key":"ref_62","unstructured":"Paupler, P. (1986). Mechanical Metallurgy, McGraw-Hill, Inc.. [3rd ed.]. Chapter 10."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1149\/1.1837542","article-title":"Von mises stress in chemical-mechanical polishing processes","volume":"144","author":"Wang","year":"2002","journal-title":"J. Electrochem. Soc."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"862","DOI":"10.1016\/S0039-6028(03)00189-4","article-title":"Atomistic study of strain dependence of Poisson\u2019s ratio of single-walled carbon nanotubes","volume":"532","author":"Shintani","year":"2003","journal-title":"Surf. Sci."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"105501","DOI":"10.1103\/PhysRevLett.95.105501","article-title":"Size dependence of the thin-shell model for carbon nanotubes","volume":"95","author":"Wang","year":"2005","journal-title":"Phys. Rev. Lett."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"104694","DOI":"10.1016\/j.mechmat.2023.104694","article-title":"First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes","volume":"183","author":"Aguiar","year":"2023","journal-title":"Mech. Mater."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"421","DOI":"10.1016\/j.carbon.2015.09.092","article-title":"When is 6 less than 5? Penta-to hexa-graphene transition","volume":"96","author":"Cranford","year":"2016","journal-title":"Carbon"},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/j.flatc.2016.12.001","article-title":"Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension","volume":"1","author":"Rahaman","year":"2017","journal-title":"FlatChem"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"138793","DOI":"10.1016\/j.cplett.2021.138793","article-title":"Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer","volume":"778","author":"Aguiar","year":"2021","journal-title":"Chem. Phys. Lett."},{"key":"ref_70","first-page":"461","article-title":"In situ high temperature TEM observation of interaction between multi-walled carbon nanotube and in situ deposited gold nano-particles","volume":"54","author":"Kamino","year":"2005","journal-title":"J. Electron Microsc."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"241408","DOI":"10.1103\/PhysRevB.71.241408","article-title":"Carbon nanotubes under electron irradiation: Stability of the tubes and their action as pipes for atom transport","volume":"71","author":"Banhart","year":"2005","journal-title":"Phys. Rev. B"},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"112286","DOI":"10.1016\/j.polymdegradstab.2026.112286","article-title":"Atomic-scale evolution of carbon networks during phenolic resin pyrolysis and its relation to mechanical response","volume":"231","author":"Du","year":"2026","journal-title":"Polym. Degrad. Stab."},{"key":"ref_73","unstructured":"Stambulchik, E. (2026, June 21). GRaphing, Advanced Computation and Exploration of Data. Available online: https:\/\/plasma-gate.weizmann.ac.il\/Grace\/."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"1845","DOI":"10.1038\/s41467-021-21939-1","article-title":"Strain rate dependency of dislocation plasticity","volume":"12","author":"Fan","year":"2021","journal-title":"Nat. Commun."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"104503","DOI":"10.1016\/j.mechmat.2022.104503","article-title":"Mechanical properties of tetragraphene single-layer: A molecular dynamics study","volume":"176","author":"Aguiar","year":"2023","journal-title":"Mech. Mater."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"109310","DOI":"10.1016\/j.mtcomm.2024.109310","article-title":"On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer","volume":"39","author":"Tromer","year":"2024","journal-title":"Mater. Today Commun."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"034065","DOI":"10.1103\/PhysRevApplied.13.034065","article-title":"Auxetic Tetrahex Carbon with Ultrahigh Strength and a Direct Band Gap","volume":"13","author":"Wei","year":"2020","journal-title":"Phys. Rev. Appl."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/j.carbon.2020.12.003","article-title":"Tetrahex carbides: Two-dimensional group-IV materials for nanoelectronics and photocatalytic water splitting","volume":"174","author":"Kilic","year":"2021","journal-title":"Carbon"},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"9396","DOI":"10.1021\/jp004368u","article-title":"ReaxFF: A reactive force field for hydrocarbons","volume":"105","author":"Dasgupta","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1126\/science.1157996","article-title":"Measurement of the elastic properties and intrinsic strength of monolayer graphene","volume":"321","author":"Lee","year":"2008","journal-title":"Science"},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"67","DOI":"10.12921\/cmst.2012.18.02.67-77","article-title":"Mechanical properties of single-walled carbon nanotubes simulated with AIREBO force-field","volume":"18","author":"Rybicki","year":"2012","journal-title":"Comput. Methods Sci. Technol."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"109153","DOI":"10.1016\/j.commatsci.2019.109153","article-title":"Elastic properties of graphyne-based nanotubes","volume":"170","author":"Bizao","year":"2019","journal-title":"Comput. Mater. Sci."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"100347","DOI":"10.1016\/j.flatc.2022.100347","article-title":"Anisotropic mechanical response, high negative thermal expansion, and outstanding dynamical stability of biphenylene monolayer revealed by machine-learning interatomic potentials","volume":"32","author":"Mortazavi","year":"2022","journal-title":"FlatChem"},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"111187","DOI":"10.1016\/j.chemphys.2021.111187","article-title":"Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and classical molecular dynamics study","volume":"547","author":"Aguiar","year":"2021","journal-title":"Chem. Phys."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0039-6028(87)80407-7","article-title":"Atomic resolution with atomic force microscope","volume":"189\u2013190","author":"Binnig","year":"1987","journal-title":"Surf. Sci."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"31LT01","DOI":"10.1088\/1361-6528\/aac591","article-title":"In situ transmission electron microscopy of transistor operation and failure","volume":"29","author":"Wang","year":"2018","journal-title":"Nanotechnology"},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1016\/j.carbon.2021.08.070","article-title":"Molecular dynamics simulation of evolution of nanostructures and functional groups in glassy carbon under pyrolysis","volume":"184","author":"Nimbalkar","year":"2021","journal-title":"Carbon"},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"102104","DOI":"10.1016\/j.mtphys.2026.102104","article-title":"Experimental study and molecular dynamics simulation of degradable epoxy resin\/carboxylated carbon nanotubes\/n-docosane composite phase change materials","volume":"64","author":"Wang","year":"2026","journal-title":"Mater. Today Phys."},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"3200","DOI":"10.1039\/D1NR07959J","article-title":"On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): A reactive molecular dynamics study","volume":"14","author":"Pereira","year":"2022","journal-title":"Nanoscale"},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"21124","DOI":"10.1021\/jp307347t","article-title":"Structural patterns arising during synthetic growth of fullerene-like sulfocarbide","volume":"116","author":"Goyenola","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"024903","DOI":"10.1063\/1.4905549","article-title":"Airebo-m: A reactive model for hydrocarbons at extreme pressures","volume":"142","author":"Andzelm","year":"2015","journal-title":"J. Chem. Phys."},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"3379","DOI":"10.1021\/acs.jctc.4c00135","article-title":"100 years of the Lennard-Jones potential","volume":"20","author":"Schwerdtfeger","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"615","DOI":"10.1515\/zna-2003-1104","article-title":"The relationship between Lennard-Jones (12-6) and Morse potential functions","volume":"58","author":"Lim","year":"2003","journal-title":"Z. Naturforschung A"},{"key":"ref_94","doi-asserted-by":"crossref","first-page":"4939","DOI":"10.1021\/jp9035056","article-title":"Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel","volume":"114","author":"Mueller","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"ref_95","doi-asserted-by":"crossref","first-page":"571","DOI":"10.1021\/jp510274e","article-title":"Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene","volume":"119","author":"Srinivasan","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"ref_96","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","article-title":"A second generation force field for the simulation of proteins, nucleic acids, and organic molecules","volume":"117","author":"Cornell","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref_97","doi-asserted-by":"crossref","first-page":"188","DOI":"10.1038\/35102535","article-title":"Water conduction through the hydrophobic channel of a carbon nanotube","volume":"414","author":"Hummer","year":"2001","journal-title":"Nature"},{"key":"ref_98","doi-asserted-by":"crossref","first-page":"1345","DOI":"10.1021\/jp0268112","article-title":"On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes","volume":"107","author":"Werder","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref_99","doi-asserted-by":"crossref","first-page":"085311","DOI":"10.1103\/PhysRevB.75.085311","article-title":"Charge optimized many-body potential for the Si\/SiO2 system","volume":"75","author":"Yu","year":"2007","journal-title":"Phys. Rev. B"},{"key":"ref_100","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1016\/j.mser.2013.07.001","article-title":"Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many-body (COMB) potentials","volume":"74","author":"Liang","year":"2013","journal-title":"Mater. Sci. Eng. R Rep."},{"key":"ref_101","doi-asserted-by":"crossref","first-page":"12678","DOI":"10.1103\/PhysRevB.59.12678","article-title":"Ab initio structural, elastic, and vibrational properties of carbon nanotubes","volume":"59","author":"Artacho","year":"1999","journal-title":"Phys. Rev. B"},{"key":"ref_102","doi-asserted-by":"crossref","first-page":"235406","DOI":"10.1103\/PhysRevB.64.235406","article-title":"C2F, BN, and C nanoshell elasticity from ab initio computations","volume":"64","author":"Kudin","year":"2001","journal-title":"Phys. Rev. B"},{"key":"ref_103","doi-asserted-by":"crossref","first-page":"14013","DOI":"10.1103\/PhysRevB.58.14013","article-title":"Young\u2019s modulus of single-walled carbon nanotubes","volume":"58","author":"Krishnan","year":"1998","journal-title":"Phys. Rev. B"},{"key":"ref_104","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/j.physe.2018.02.009","article-title":"Young\u2019s moduli of carbon materials investigated by various classical molecular dynamics schemes","volume":"99","author":"Gayk","year":"2018","journal-title":"Phys. E Low Dimens. Syst. Nanostruct."},{"key":"ref_105","doi-asserted-by":"crossref","unstructured":"Baimova, J. (2026). Graphene and Graphene-Based Materials: Structure and Mechanical Properties, World Scientific.","DOI":"10.1142\/14291"}],"container-title":["Nanomaterials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/17\/1062\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T11:21:24Z","timestamp":1787743284000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/17\/1062"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,26]]},"references-count":105,"journal-issue":{"issue":"17","published-online":{"date-parts":[[2026,9]]}},"alternative-id":["nano16171062"],"URL":"https:\/\/doi.org\/10.3390\/nano16171062","relation":{},"ISSN":["2079-4991"],"issn-type":[{"value":"2079-4991","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,26]]}}}