Abstract
A molecular dynamics (MD)-finite element (FE) modeling scheme is proposed to study the effective Young’s modulus of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes (fSiCNTs). By evaluating the tensile and shear properties of the polymer matrix strengthened by hydroxyl (O–H)-, fluorine (F)-, and hydrogen (H)-fSiCNTs (O-, F-, and H-fSiCNT/polymer) through MD simulations, FE modeling with the consideration of equivalent solid fibers (ESFs) is conducted and the ratio of effective Young’s modulus of the unit cell (\({\mathrm{E}}_{\mathrm{UC}}\)) to Young’s modulus of the polymer matrix (\({\mathrm{E}}_{\mathrm{P}}\)) is reported. The influence of the chirality, and chemical functionalization of nanotubes along with the effects of the volume fraction of the ESFs, and polymer materials on the \({\mathrm{E}}_{\mathrm{UC}}\) are discovered. The results show that the random dispersion of ESFs containing armchair fSiCNTs (ESFs-armchair fSiCNTs) within the polymers (ESFs-armchair fSiCNTs/polymer) instead of the ESFs-pure armchair fSiCNTs leads to reducing the \({\mathrm{E}}_{\mathrm{UC}}\). In every ESFs volume fraction (\({\upnu }_{\mathrm{f}}\)), the reinforcement impact of the ESFs-armchair and zigzag fSiCNTs on the polyethylene (PE) is more significant in comparison with the polypropylene (PP). Using the ESFs-zigzag H- and F-fSiCNTs/PP instead of the ESFs-pure zigzag SiCNTs/PP decreases \({~}^{{\mathrm{E}}_{\mathrm{UC}}}\!\left/ \!{~}_{{\mathrm{E}}_{\mathrm{P}}}\right.\), while at the ESFs’ \({\upnu }_{\mathrm{f}}\) over 10%, the \({~}^{{\mathrm{E}}_{\mathrm{UC}}}\!\left/ \!{~}_{{\mathrm{E}}_{\mathrm{P}}}\right.\) of the ESFs-zigzag O-fSiCNTs/PP is higher than that of the ESFs-pure zigzag SiCNTs/PP. The ESFs-zigzag H- and F-fSiCNTs/PE as compared to the ESFs-pure zigzag SiCNTs/PE are experienced larger effective elastic moduli, however, only at the ESFs’ \({\upnu }_{\mathrm{f}}\) of 50%, the reinforcing impact of the ESFs-zigzag O-fSiCNTs within the PE is more considerable than that of the ESFs-pure zigzag SiCNTs.
Article PDF
Similar content being viewed by others
Explore related subjects
Discover the latest articles, news and stories from top researchers in related subjects.Avoid common mistakes on your manuscript.
Data Availability
• The raw/processed data required to reproduce these findings cannot be shared at this time due to legal or ethical reasons.
• The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms part of an ongoing study.
The raw/processed data required to reproduce these findings cannot be shared at this time due to technical or time limitations.
Code Availability
The code required to reproduce these findings cannot be shared at this time due to technical or time limitations.
References
Benzait Z, Trabzon L (2018) A review of recent research on materials used in polymer–matrix composites for body armor application. J Compos Mater 52(23):3241–3263
Gopanna A, Rajan KP, Thomas SP, Chavali M (2019) Polyethylene and polypropylene matrix composites for biomedical applications, Chapter 6-Materials for Biomedical Engineering. Elsevier, pp 175–216
Trinh SN, Sastry S (2016) Processing and properties of metal matrix composites, Mechanical Engineering and Materials Science Independent Study, p 10
Haghighi S, Ansari R, Ajori S (2020) A molecular dynamics study on the interfacial properties of carbene-functionalized graphene/polymer nanocomposites. Int J Mech Mater Des 16:387–400
Eghbalian M, Ansari R, Rouhi S (2021) Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes. J Mol Model 27(12):1–17
Dang Z-M, Yuan J-K, Zha J-W, Zhou T, Li S-T, Hu G-H (2012) Fundamentals, processes and applications of high-permittivity polymer–matrix composites. Prog Mater Sci 57(4):660–723
Krishnaraj V, Zitoune R, Davim JP (2013) Drilling of polymermatrix composites, vol 13. Springer, Heidelberg
Haghighi S, Ansari R, Ajori S (2019) Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study. J Mol Model 25(4):1–13
Ansari R, Rouhi S, Eghbalian M (2017) On the elastic properties of curved carbon nanotubes/polymer nanocomposites: A modified rule of mixture. J Reinf Plast Compos 36(14):991–1008
Jawalkar C, Verma AS, Suri N (2017) Fabrication of aluminium metal matrix composites with particulate reinforcement: a review. Mater Today Proc 4(2):2927–2936
Mangalgiri P (2005) Polymer-matrix composites for high-temperature applications. Def Sci J 55(2):175
Skoczylas J, Samborski S, Kłonica M (2019) The application of composite materials in the aerospace industry. J Technol Exploit Mech Eng 5(1):1–6
Eghbalian M, Ansari R, Haghighi S (2022) Molecular dynamics study of mechanical properties and fracture behavior of carbon and silicon carbide nanotubes under chemical adsorption of atoms. Diam Relat Mater 121:108764
Kohestanian M, Sohbatzadeh Z, Rezaee S (2020) Mechanical properties of continuous fiber composites of cubic silicon carbide (3C-SiC)/different types of carbon nanotubes (SWCNTs, RSWCNTs, and MWCNTs): A molecular dynamics simulation. Mater Today Commun 23:100922
Setoodeh A, Jahanshahi M, Attariani H (2009) Atomistic simulations of the buckling behavior of perfect and defective silicon carbide nanotubes. Comput Mater Sci 47(2):388–397
Eghbalian M, Ansari R, Haghighi S (2021) On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: a molecular dynamics investigation. J Mol Graph Model 111:108086
Pan H, Si X (2009) Molecular dynamics simulations of diameter dependence tensile behavior of silicon carbide nanotubes. Physica B 404(12–13):1809–1812
Memarian F, Fereidoon A, Khodaei S, Mashhadzadeh AH, Ganji MD (2017) Molecular dynamic study of mechanical properties of single/double wall SiCNTs: Consideration temperature, diameter and interlayer distance. Vacuum 139:93–100
Dong X, Shin YC (2017) Multi-scale modeling of thermal conductivity of SiC-reinforced aluminum metal matrix composite. J Compos Mater 51(28):3941–3953
Khatti Z, Hashemianzadeh SM, Shafiei SA (2018) A molecular study on drug delivery system based on carbon nanotube compared to silicon carbide nanotube for encapsulation of platinum-based anticancer drug. Adv Pharm Bull 8(1):163
Eghbalian M, Ansari R, Rouhi S (2021) Mechanical properties of oxygen-functionalized silicon carbide nanotubes: A molecular dynamics study. Physica B 610:412939
Zhang Y, Huang H (2008) Stability of single-wall silicon carbide nanotubes–molecular dynamics simulations. Comput Mater Sci 43(4):664–669
Bai D (2011) Size, morphology and temperature dependence of the thermal conductivity of single-walled silicon carbide nanotubes. Fullerenes, Nanotubes, Carbon Nanostruct 19(4):271–288
Borowiak-Palen E et al (2005) Bulk synthesis of carbon-filled silicon carbide nanotubes with a narrow diameter distribution. J Appl Phys 97:056102
Mercan K, Civalek Ö (2017) Buckling analysis of Silicon carbide nanotubes (SiCNTs) with surface effect and nonlocal elasticity using the method of HDQ. Compos B Eng 114:34–45
Mercan K (2019) Comparative Stability Analysis of Silicone Carbide Nanotube using MD Simulation and FEM Software. Int J Eng Appl Sci 11(4):507–511
Sheng-Jie W, Chun-Lai Z, Zhi-Guo W (2010) Melting of single-walled silicon carbide nanotubes: density functional molecular dynamics simulation. Chin Phys Lett 27(10):106101
Mpourmpakis G, Froudakis GE, Lithoxoos GP, Samios J (2006) SiC nanotubes: a novel material for hydrogen storage. Nano Lett 6(8):1581–1583
Miyamoto Y, Yu BD (2002) Computational designing of graphitic silicon carbide and its tubular forms. Appl Phys Lett 80(4):586–588
Cao F, Xu X, Ren W, Zhao C (2010) Theoretical study of O2 molecular adsorption and dissociation on silicon carbide nanotubes. J Phys Chem C 114(2):970–976
Taguchi T, Igawa N, Yamamoto H, Jitsukawa S (2005) Synthesis of silicon carbide nanotubes. J Am Ceram Soc 88(2):459–461
Sun X-H et al (2002) Formation of silicon carbide nanotubes and nanowires via reaction of silicon (from disproportionation of silicon monoxide) with carbon nanotubes. J Am Chem Soc 124(48):14464–14471
Mortazavi B, Baniassadi M, Bardon J, Ahzi S (2013) Modeling of two-phase random composite materials by finite element, Mori-Tanaka and strong contrast methods. Compos B Eng 45(1):1117–1125
Eghbalian M, Ansari R, Haghighi S (2022) A combined molecular dynamics-finite element multiscale modeling to analyze the mechanical properties of randomly dispersed, chemisorbed carbon nanotubes/polymer nanocomposites. Mech Adv Mater Struct 1–17
Chandra Y, Scarpa F, Chowdhury R, Adhikari S, Sienz J (2013) Multiscale hybrid atomistic-FE approach for the nonlinear tensile behaviour of graphene nanocomposites. Compos A Appl Sci Manuf 46:147–153
Doagou-Rad S, Jensen J, Islam A, Mishnaevsky L Jr (2019) Multiscale molecular dynamics-FE modeling of polymeric nanocomposites reinforced with carbon nanotubes and graphene. Compos Struct 217:27–36
Atescan Y, Hadden CM, Wardle BL, Odegard GM, Cebeci H (2015) Molecular Dynamics and Finite Element Investigation of Polymer Interphase Effects on Effective Stiffness of Wavy Aligned Carbon Nanotube Composites, in 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference, p. 0701
Eyvazian A, Zhang C, Musharavati F, Farazin A, Mohammadimehr M, Khan A (2021) Effects of appearance characteristics on the mechanical properties of defective SWCNTs: using finite element methods and molecular dynamics simulation. Eur Phys J Plus 136(9):1–24
Khani N, Yildiz M, Koc B (2016) Elastic properties of coiled carbon nanotube reinforced nanocomposite: A finite element study. Mater Des 109:123–132
Eghbalian M, Ansari R, Haghighi S (2023) Molecular dynamics investigation of the mechanical properties and fracture behaviour of hydroxyl-functionalised carbon and silicon carbide nanotubes-reinforced polymer nanocomposites. Mol Simul 1–12
Chen X, Alian A, Meguid S (2019) Modeling of CNT-reinforced nanocomposite with complex morphologies using modified embedded finite element technique. Compos Struct 227:111329
Poorsolhjouy A, Hassan Naei M (2015) Effects of carbon nanotubes’ dispersion on effective mechanical properties of nanocomposites: A finite element study. J Reinf Plast Compos. 34(16):1315–1328
Lu X, Zhang A, Dubrunfaut O, He D, Pichon L, Bai J (2020) Numerical modeling and experimental characterization of the AC conductivity and dielectric properties of CNT/polymer nanocomposites. Compos Sci Technol 194:108150
Charitos I, Drougkas A, Kontou E (2020) Prediction of the elastic modulus of LLDPE/CNT nanocomposites by analytical modeling and finite element analysis. Mater Today Commun 24:101070
Tserpes K, Chanteli A (2013) Parametric numerical evaluation of the effective elastic properties of carbon nanotube-reinforced polymers. Compos Struct 99:366–374
Kassa MK, Arumugam AB (2020) Micromechanical modeling and characterization of elastic behavior of carbon nanotube-reinforced polymer nanocomposites: A combined numerical approach and experimental verification. Polym Compos 41(8):3322–3339
Eghbalian M, Ansari R, Bidgoli MO, Rouhi S (2022) Finite element investigation of the geometrical parameters of waviness carbon nanotube on directional young’s and shear elastic modulus of polymer nanocomposites. J Inst Eng (India): Series D 1–14
Chwał M, Muc A (2016) Transversely isotropic properties of carbon nanotube/polymer composites. Compos B Eng 88:295–300
Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic force field for molecular simulations. J Phys Chem 94(26):8897–8909
Tersoff J (1988) New empirical approach for the structure and energy of covalent systems. Phys Rev B 37(12):6991
Allen MP, Tildesley DJ (2017) Computer simulation of liquids. Oxford University Press
Ajori S, Haghighi S, Ansari R (2017) Buckling behavior of carbon nanotubes functionalized with carbene under physical adsorption of polymer chains: a molecular dynamics study. Braz J Phys 47(6):606–616
Hoover WG (1985) Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A 31(3):1695
Anjana R, Sharma S, Bansal A (2016) Molecular dynamics simulation of carbon nanotube reinforced polyethylene composites. J Compos Mater 0021998316674264(0):(0)
Bhaskar P, Mohamed RH (2012) Analytical estimation of elastic properties of polypropylene fiber matrix composite by finite element analysis. Adv Mater Phys Chem 2(1):23–30
Shingare K, Gupta M, Kundalwal S (2020) Evaluation of effective properties for smart graphene reinforced nanocomposite materials. Mater Today Proc 23:523–527
Martínez L, Andrade R, Birgin EG, Martínez JM (2009) PACKMOL: A package for building initial configurations for molecular dynamics simulations. J Comput Chem 30(13):2157–2164
Lu J, Luo M, Yakobson BI (2018) Glass composites reinforced with silicon-doped carbon nanotubes. Carbon 128:231–236
Bansal SA, Singh AP, Singh S, Kumar S (2023) Bisphenol-a–carbon nanotube nanocomposite: interfacial DFT prediction and experimental strength testing. Langmuir
Tsafack T, Alred JM, Wise KE, Jensen B, Siochi E, Yakobson BI (2016) Exploring the interface between single-walled carbon nanotubes and epoxy resin. Carbon 105:600–606
Rouhi S, Alizadeh Y, Ansari R, Aryayi M (2015) Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone. Mod Phys Lett B 29(26):1550155
Yang S, Yu S, Kyoung W, Han D-S, Cho M (2012) Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections. Polymer 53(2):623–633
Acknowledgements
We are grateful to all the people who helped us advance science so that we could do this research.
Funding
Declaration of competing interest the authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Author information
Authors and Affiliations
Contributions
M. Eghbalian: Conceptualization, Methodology, Software, Investigation.
R. Ansari: Supervision, Conceptualization, Writing- Reviewing and Editing.
S. Haghighi: Methodology, Software, Writing- Original draft preparation.
Corresponding authors
Ethics declarations
Ethics Approval
N/A.
Consent to Participate
N/A.
Consent for Publication
N/A.
Competing interests
The authors declare no competing interests.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Eghbalian, M., Ansari, R. & Haghighi, S. Elastic Properties of Randomly Dispersed Functionalized Silicon Carbide Nanotubes/Polymer Nanocomposites: Combined Multiscale Molecular Dynamics and Finite Element Modeling. Silicon 15, 4795–4809 (2023). https://doi.org/10.1007/s12633-023-02389-4
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12633-023-02389-4