Journal of Computational Applied Mechanics

Machine Learning Insights into the Influence of Carbon Nanotube Dimensions on Nanocomposite Properties: A Comprehensive Exploration

Document Type : Research Paper

Authors

1 School of Systems and Enterprises, Stevens Institute of Technology, Hoboken, NJ, USA

2 Department of Mechanical Engineering, Stevens Institute of Technology, Castle Point on Hudson, Hoboken, NJ, 07030, USA

Abstract

Multiscale modeling (MM) has broadened its scope to encompass the calculation of mechanical properties, with a particular focus on investigating how the dimensions of single-walled carbon nanotubes (SWCNTs), specifically their diameters, affect the mechanical properties (Longitudinal and Transverse Young’s modulus) of simulated nanocomposites through Molecular Dynamics (MD) simulations. The MD method was employed to construct nanocomposite models comprising five different SWCNTs chiralities: (5, 0), (10, 0), (15, 0), (20, 0), and (25, 0), serving as reinforcements within a common Polymethyl methacrylate (PMMA) matrix. The findings indicate a correlation between the SWCNT diameter increase and enhancements in mechanical and physical properties. Notably, as the diameter of SWCNTs increases, the density, Longitudinal Young’s modulus, Transvers Young’s Shear modulus, Poisson’s ratio, and Bulk modulus of the simulated nanocomposite transition from (5, 0) to (25, 0) by approximately 1.54, 3, 2, 1.43, 1.11, and 1.75 times, respectively. To corroborate these results, stiffness matrices were derived using Materials Studio soft ware.

Keywords

Main Subjects

[1]          A. Farazin, M. Mohammadimehr, Nano research for investigating the effect of SWCNTs dimensions on the properties of the simulated nanocomposites: a molecular dynamics simulation, Advances in nano research, Vol. 9, No. 2, pp. 83-90, 2020.
[2]          A. Farazin, F. Aghadavoudi, M. Motififard, S. Saber-Samandari, A. Khandan, Nanostructure, molecular dynamics simulation and mechanical performance of PCL membranes reinforced with antibacterial nanoparticles, Journal of Applied and Computational Mechanics, Vol. 7, No. 4, pp. 1907-1915, 2021.
[3]          A. Farazin, H. A. Aghdam, M. Motififard, F. Aghadavoudi, A. Kordjamshidi, S. Saber-Samandari, A. Khandan, A polycaprolactone bio-nanocomposite bone substitute fabricated for femoral fracture approaches: Molecular dynamic and micro-mechanical Investigation, J Nanoanalysis, Vol. 6, No. 3, pp. 172-184, 2019.
[4]          W. Ye, Y. Shi, Q. Zhou, M. Xie, H. Wang, B. Bou-Saïd, W. Liu, Recent advances in self-lubricating metal matrix nanocomposites reinforced by carbonous materials: A review, Nano Materials Science, 2024.
[5]          R. K. Rao, S. Gautham, S. Sasmal, A Comprehensive Review on Carbon Nanotubes Based Smart Nanocomposites Sensors for Various Novel Sensing Applications, Polymer Reviews, pp. 1-64, 2024.
[6]          L. W. Wong, J. B. L. Tan, Halloysite nanotube-polymer nanocomposites: A review on fabrication and biomedical applications, Journal of Manufacturing Processes, Vol. 118, pp. 76-88, 2024.
[7]          N. Miralaei, M. Mohammadimehr, A. Farazin, A. H. Ghasemi, F. Bargozini, Design, fabrication, evaluation, and in vitro study of green biomaterial and antibacterial polymeric biofilms of polyvinyl alcohol/tannic acid/CuO/SiO2, Journal of the Mechanical Behavior of Biomedical Materials, Vol. 148, pp. 106219, 2023.
[8]          A. Farazin, M. Mohammadimehr, H. Naeimi, F. Bargozini, Design, fabrication, and evaluation of green mesoporous hollow magnetic spheres with antibacterial activity, Materials Science and Engineering: B, Vol. 299, pp. 116973, 2024.
[9]          S. F. Darghiasi, A. Farazin, H. S. Ghazali, Design of bone scaffolds with calcium phosphate and its derivatives by 3D printing: A review, Journal of the Mechanical Behavior of Biomedical Materials, pp. 106391, 2024.
[10]        M. Ahmadi, M. Sabzini, S. Rastgordani, A. Farazin, Optimizing Wound Healing: Examining the Influence of Biopolymers Through a Comprehensive Review of Nanohydrogel-Embedded Nanoparticles in Advancing Regenerative Medicine, The International Journal of Lower Extremity Wounds, pp. 15347346241244890, 2024.
[11]        R. Sahu, D. Harursampath, S. A. Ponnusami, Mechanical behaviour of carbon nanotube composites: A review of various modelling techniques, Journal of Composite Materials, Vol. 58, No. 6, pp. 791-825, 2024.
[12]        S. Tavasolikejani, A. Farazin, The effect of increasing temperature on simulated nanocomposites reinforced with SWBNNs and its effect on characteristics related to mechanics and the physical attributes using the MDs approach, Heliyon, Vol. 9, No. 10, 2023.
[13]        A. Farazin, M. Mohammadimehr, A. Ghorbanpour-Arani, Simulation of different carbon structures on significant mechanical and physical properties based on MDs method, Structural Engineering and Mechanics, An Int'l Journal, Vol. 78, No. 6, pp. 691-702, 2021.
[14]        A. G. Arani, A. Farazin, M. Mohammadimehr, The effect of nanoparticles on enhancement of the specific mechanical properties of the composite structures: a review research, Advances in nano research, Vol. 10, No. 4, pp. 327-337, 2021.
[15]        A. Farazin, A. H. Ghasemi, Design, synthesis, and fabrication of chitosan/hydroxyapatite composite scaffold for use as bone replacement tissue by sol–gel method, Journal of Inorganic and Organometallic Polymers and Materials, Vol. 32, No. 8, pp. 3067-3082, 2022.
[16]        A. Farazin, M. Mohammadimehr, Computer modeling to forecast accurate of efficiency parameters of different size of graphene platelet, carbon, and boron nitride nanotubes: a molecular dynamics simulation, Computers and Concrete, Vol. 27, No. 2, pp. 111-130, 2021.
[17]        A. Farazin, M. Mohammadimehr, Effect of different parameters on the tensile properties of printed Polylactic acid samples by FDM: experimental design tested with MDs simulation, The International Journal of Advanced Manufacturing Technology, Vol. 118, No. 1, pp. 103-118, 2022.
[18]        A. Farazin, A. Khan, An extensive study on strain dependence of glass fiber-reinforced polymer-based composites, The Journal of Strain Analysis for Engineering Design, Vol. 57, No. 6, pp. 411-432, 2022.
[19]        A. Eyvazian, C. Zhang, F. Musharavati, A. Farazin, M. Mohammadimehr, A. Khan, Effects of appearance characteristics on the mechanical properties of defective SWCNTs: using finite element methods and molecular dynamics simulation, The European Physical Journal Plus, Vol. 136, No. 9, pp. 946, 2021.
[20]        A. Singh, D. Kumar, Temperature effects on the interfacial behavior of functionalized carbon nanotube–polyethylene nanocomposite using molecular dynamics simulation, Proceedings of the Institution of Mechanical Engineers, Part N: Journal of Nanomaterials, Nanoengineering and Nanosystems, Vol. 233, No. 1, pp. 3-15, 2019.
[21]        B. Arash, Q. Wang, V. Varadan, Mechanical properties of carbon nanotube/polymer composites, Scientific reports, Vol. 4, No. 1, pp. 6479, 2014.
[22]        M. Al-Haik, T. Pham, A. A. Skandani, J. Bond, M. El-Genk, Effect of the chirality on the radiation induced damage of carbon nanotubes/polyethylene composites: a molecular dynamics approach, Journal of Computational and Theoretical Nanoscience, Vol. 12, No. 2, pp. 270-279, 2015.
[23]        D.-L. Shi, X.-Q. Feng, Y. Y. Huang, K.-C. Hwang, H. Gao, The effect of nanotube waviness and agglomeration on the elastic property of carbon nanotube-reinforced composites, J. Eng. Mater. Technol., Vol. 126, No. 3, pp. 250-257, 2004.
[24]        B. AKGÖZ, Ö. CİVALEK, Investigation of size effects on static response of single-walled carbon nanotubes based on strain gradient elasticity, International Journal of Computational Methods, Vol. 9, No. 02, pp. 1240032, 2012.
[25]        S. Dastjerdi, Ö. Civalek, M. Malikan, B. Akgöz, On analysis of nanocomposite conical structures, International Journal of Engineering Science, Vol. 191, pp. 103918, 2023.
[26]        Ö. Civalek, Ş. D. Akbaş, B. Akgöz, S. Dastjerdi, Forced vibration analysis of composite beams reinforced by carbon nanotubes, Nanomaterials, Vol. 11, No. 3, pp. 571, 2021.
[27]        F. H. Gojny, M. H. Wichmann, B. Fiedler, K. Schulte, Influence of different carbon nanotubes on the mechanical properties of epoxy matrix composites–a comparative study, Composites science and technology, Vol. 65, No. 15-16, pp. 2300-2313, 2005.
[28]        G. Odegard, T. Gates, K. Wise, C. Park, E. Siochi, Constitutive modeling of nanotube–reinforced polymer composites, Composites science and technology, Vol. 63, No. 11, pp. 1671-1687, 2003.
Journal of Computational Applied Mechanics
Volume 55, Issue 3
July 2024
Pages 462-472
  • Receive Date: 09 May 2024
  • Revise Date: 07 June 2024
  • Accept Date: 07 June 2024