This theoretical study investigates the nanomechanical behavior and fracture dynamics of PCF-graphene single layer and nanotubes, focusing on the influence of nanostructural parameters such as length, diameter, as well as external factors like temperature effects. Using the reactive (ReaxFF) classical molecular dynamics simulation method by using the LAMMPs code is employed to estimate nanomechanical properties like Young’s modulus, ultimate tensile strength, and critial strain by simulating the atomic-level response of a PCF-graphene-based 1D and 2D to applied uniaxial forces. The Young’s modulus, ultimate tensile strength, and critical strain are shown to vary significantly with nanostructural scaling, demonstrating distinct effects on nanomechanical properties compared to single layer and single-walled nanotubes PCF-graphene nanostructures. Temperature studies further reveal that thermal softening degrades nanomechanical performance. Our results showed that the Young’s Modulus for PCF-graphene single-layer for uniaxial strain in the x-direction ranges from <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(5651.7 - 4328.6\)</EquationSource> </InlineEquation> GPa.Å and in the y-direction <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(2408.5 - 1934.4\)</EquationSource> </InlineEquation> GPaÅ. The Young’s modulus of the PCF-G-NTs ((0, n) and (n, 0)) are range <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(1850.5 - 2603.3\)</EquationSource> </InlineEquation> GPaÅ and, <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(386.25 - 1280.7\)</EquationSource> </InlineEquation> GPaÅ respectively. The Poisson’s coefficients value are 0.20 and 0.48 for PCF-G-NTs (6, 0) and (0, 7), respectively. These findings provide critical insights into the anisotropic nanomechanical behavior of PCF-graphene 1D and 2D, offering a foundation for optimizing their design for applications in nanocomposites, nanoelectromechanical systems, and other advanced materials requiring tailored mechanical properties. We believe that the new results presented to the scientific community in nanoscience can contribute to a theoretical library for future applications of the PCF-graphene nanostructure in the sustained development of new carbon-based materials.

PCF-graphene-based single-layer and nanotubes: Nanomechanical behavior performed by the ReaxFF classical molecular dynamics simulation method

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发表日期：

2026年1月6日

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Reza Kalami,
Siavash Hasanvandi,
José M. De Sousa,
Seyed Ahmad Ketabi

摘要

This theoretical study investigates the nanomechanical behavior and fracture dynamics of PCF-graphene single layer and nanotubes, focusing on the influence of nanostructural parameters such as length, diameter, as well as external factors like temperature effects. Using the reactive (ReaxFF) classical molecular dynamics simulation method by using the LAMMPs code is employed to estimate nanomechanical properties like Young’s modulus, ultimate tensile strength, and critial strain by simulating the atomic-level response of a PCF-graphene-based 1D and 2D to applied uniaxial forces. The Young’s modulus, ultimate tensile strength, and critical strain are shown to vary significantly with nanostructural scaling, demonstrating distinct effects on nanomechanical properties compared to single layer and single-walled nanotubes PCF-graphene nanostructures. Temperature studies further reveal that thermal softening degrades nanomechanical performance. Our results showed that the Young’s Modulus for PCF-graphene single-layer for uniaxial strain in the x-direction ranges from \(5651.7 - 4328.6\) GPa.Å and in the y-direction \(2408.5 - 1934.4\) GPaÅ. The Young’s modulus of the PCF-G-NTs ((0, n) and (n, 0)) are range \(1850.5 - 2603.3\) GPaÅ and, \(386.25 - 1280.7\) GPaÅ respectively. The Poisson’s coefficients value are 0.20 and 0.48 for PCF-G-NTs (6, 0) and (0, 7), respectively. These findings provide critical insights into the anisotropic nanomechanical behavior of PCF-graphene 1D and 2D, offering a foundation for optimizing their design for applications in nanocomposites, nanoelectromechanical systems, and other advanced materials requiring tailored mechanical properties. We believe that the new results presented to the scientific community in nanoscience can contribute to a theoretical library for future applications of the PCF-graphene nanostructure in the sustained development of new carbon-based materials.