Abstract
In this study, the mechanical and thermal properties of carbon nanotube-reinforced polymeric nano-composite have been predicted by simulating molecular dynamics (MD). The polymer matrix is of epoxy polymer type with EPON828 resin along with EpiCure Curing Agent-3234 hardener which is reinforced with a single-walled carbon nanotube (SWCNT). Mechanical and thermal properties such as density, elastic modulus, Poisson’s ratio, and coefficient of thermal expansion (CTE) for various states, including the cross-linking degree of resin and hardener molecules 10–65%, carbon nanotubes (CNTs) with different diameters, and weight fraction of carbon nanotubes of 0.5, 1 and 2% have been estimated. The cell’s stiffness matrix in all cases was extracted, and thermo-mechanical properties were obtained using it. The placement of carbon nanotubes in a representative cell is completely random which has a random orientation, and the cell is dynamically analyzed separately under constant temperature and constant pressure conditions at the specified time, and after equilibration, its properties are extracted. The results show an obvious increase in the elastic modulus by increasing cross-linking degrees and an increase in the elastic modulus, and a significant decrease in the nano-composite CTE when the weight fraction of CNTs has increased. The experimental studies and simulation of other researchers were examined to validate the simulation that, the results are in good agreement with each other.
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03 April 2021
Modified Equation 3.
20 April 2021
A Correction to this paper has been published: https://doi.org/10.1007/s40089-021-00336-y
References
Zeng, Q.H., Yu, A.B., Lu, G.Q.: Multiscale modeling and simulation of polymer nanocomposites. Prog. Polym. Sci. 33, 191–269 (2008)
Levchik, S.V., Camino, G., Luda, M.P., Costa, L., Costes, B., Henry, Y., Muller, G., Morel, E.: Mechanistic study of thermal behaviour and combustion performance of epoxy resists II. TGDDM/DDS system. Polym. Degrad. Stab. 48, 359–370 (1995)
Al-Hossainy, A.F., Eid, M.R.: Structure, DFT calculations and heat transfer enhancement in [ZnO/PG + H2O]C hybrid nanofluid flow as a potential solar cell coolant application in a double-tube. J. Mater. Sci. 31, 15243–15257 (2020)
Eid, M.R., Al-Hossainy, A.F.: Synthesis, DFT calculations, and heat transfer performance large-surface TiO2: ethylene glycol nanofluid and coolant applications. Eur. Phys. J. Plus 135, 596 (2020)
Eid, M.R., Mabood, F.: Entropy analysis of a hydromagnetic micropolar dusty carbon NTs-kerosene nanofluid with heat generation: Darc-Forchheimer scheme. J. Therm. Anal. Calorim. 12, 1–18 (2020). https://doi.org/10.1007/s10973-020-09928-w
Muhammad, T., Lu, D.C., Mahanthesh, B., Eid, M.R., Ramzan, M., Dar, A.: Significance of Darcy-Forchheimer porous medium in nanouid through carbon nanotubes. Commun. Theor. Phys. 70, 361–366 (2018)
Eid, M.R., Al-Hossainy, A.F., Zoromba, M.S.: FEM for blood-based SWCNTs flow through a circular cylinder in a porous medium with electromagnetic radiation. Commun. Theor. Phys. 71, 1425–1434 (2019)
Li, C., Strachen, A.: Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA. Polym. 52, 2920–2928 (2011)
Bandyopadhyay, A., Valavala, P.K., Clancy, T.C., Wise, K.E., Odegard, G.D.: Molecular modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical properties. Polym. 52, 2445–2452 (2011)
Shenogina, N.B., Tsige, M., Patnaik, S.S., Mukhopadhyay, A.M.: Molecular modeling of elastic properties of thermosetting polymers using a dynamic deformation approach. Polym. 54, 3370–3376 (2013)
Ajayan, P.M., Stephan, O., Colliex, C., Trauth, D.: Aligned carbon nanotube Arrays formed by cutting a polymer resin-nanotube composite. Sci. 265, 1212–1214 (1994)
Thostensona, E.T., Renb, Zh., Choua, T.W.: Advances in the science and technology of carbon nanotubes and their composites: a review. Compos. Sci. Technol. 61, 1899–1912 (2001)
Lau, K.T., Hui, D.: The revolutionary creation of new advanced materials-carbon nanotube composites. Compos. Part B 33, 263–277 (2002)
Kymakis, E., Alexandou, I., Amaratunga, G.A.J.: Single-walled carbon nanotube-polymer composites: Electrical, optical and structural investigation. Synth. Met. 127, 59–62 (2002)
Jeyranpour, F., Alahyarizadeha, Gh., Arab, B.: Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation. J. Mol. Graph. Model. 62, 157–164 (2015)
Han, Y., Elliott, J.: Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites. Comput. Mater. Sci. 39, 315–323 (2007)
Zheng, Zh., Hou, G., Xia, X., Liu, J., Tsige, M., Wu, Y., Zhang, L.: Molecular dynamics simulation study of polymer nanocomposites with controllable dispersion of spherical nanoparticles. J. Phys. Chem. B 121, 10146–10156 (2017)
Hua, J., ZhCHLiu, D.S.Q.: Molecular dynamics study on the tensile properties of graphene/Cu nanocomposite. Int. J. Comput. Mater. Sci. Eng. 6, 1750021 (2017)
Alian, A.R., Kundalwal, S.I., Meguid, S.A.: Multiscale modeling of carbon nanotube epoxy composites. Polym. 70, 149–160 (2015)
Garcia, F.G., Soares, B.G., Pita, V.J.R.R., Sa´nchezRieumont, R.J.: Mechanical properties of epoxy networks based on DGEBA and aliphatic amines. J. Appl. Polym. Sci. 106, 2047–2055 (2007)
Al-Ostaz, A., Pal, Gh., Mantena, P.R., Cheng, A.: Molecular dynamics simulation of SWCNT–polymer nanocomposite and its constituents. J. Mater. Sci. 43, 164–173 (2008)
Rahman, R., Haque, A.: Molecular dynamic simulation of graphene reinforced nanocomposites for evaluating elastic constants. Procedia. Eng. 56, 789–794 (2013)
Zhang, W., Li, H., Gao, L., Zhang, Q., Zhong, W., Sui, G., Yang, X.: Molecular simulation and experimental analysis on thermal and mechanical properties of carbon nanotube/epoxy resin composites with different curing agents at high-low temperature. Polym. Compos. 39, 945–954 (2018)
Radue, M.S., Jensen, B.D., Gowtham, S., Klimek-McDonald, D.R., King, J.A., Odegard, G.M.: Comparing the mechanical response of Di-, Tri-, and Tetra-functional resin epoxies with reactive molecular dynamics. J. Polym. Sci. Part B: Polym. Phys. 56, 255–264 (2018)
Dikshit, M.K., Engle, P.E.: Investigation of mechanical properties of CNT reinforced epoxy nanocomposite: a molecular dynamic simulations. Mater. Phys. Mech. 37, 7–15 (2018)
Sheikhnejad, O., Nakamoto, T., Kalteis, A., Rajabtabar, A., Major, Z.: Molecular dynamic simulation of carbon nanotube reinforced nanocomposites: the effect of interface interaction on mechanical properties. MOJ Polym. Sci. 2, 6–10 (2018)
Taheri, S., Shadman, M., Ahadi, Z., Asgari, F., Mighani, H.: A molecular dynamics simulation to investigate the thermal properties of SWCNT/poly (phenylenesulfone) nanocomposites. Int. Nano Lett. 4, 1–5 (2014)
Rahimian-Koloor, S.M., Hashemianzadeh, S.M., Shokrieh, M.M.: Effect of CNT structural defects on the mechanical properties of CNT/Epoxy nanocomposite. Phys. B 540, 16–25 (2018)
WenXing, B., ChangChuna, Zh., WanZhaoa, C.: Simulation of young’s modulus of single-walled carbon nanotubes by molecular dynamics. Phys. B. 352, 156–163 (2004)
Lu, J.P.: Elastic properties of carbon nanotubes and nanoropes. Phys. Rev. Lett. 79, 1297–1300 (1997)
Li, C., Chou, T.: A structural mechanics approach for the analysis of carbon nanotubes. Int. J. Solids. Struct. 40, 2487–2499 (2003)
Tserpes, K.I., Papanikos, P., Labeas, G., Pantelakis, S.G.: Multi-scale modeling of tensile behavior of carbon nanotube-reinforced composites. Theoret. Appl. Fract. Mech. 49, 51–60 (2008)
To, C.W.S.: Bending and shear moduli of single-walled carbon nanotubes. Finite Elem. Anal. Des. 42, 404–413 (2006)
Hernandez, E., Goze, C., Bernier, P., Rubio, A.: Elastic properties of C and BxCyNz composite nanotubes. Phys. Rev. Lett. 80, 4502–4505 (1998)
Lai, W.M., Rubin, D., Krempl, E.: Introduction to continuum mechanics, 4th edn. Butterworth-Heinemann Elsevier Inc, UK (2010)
Wu, C., Xu, W.: Atomistic molecular simulations of structure and dynamics of crosslinked epoxy resin. Polym. 48, 5802–5812 (2007)
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Soleimany, M.R., Jamal-Omidi, M., Nabavi, S.M. et al. Molecular dynamics predictions of thermo-mechanical properties of carbon nanotube/polymeric composites. Int Nano Lett 11, 179–194 (2021). https://doi.org/10.1007/s40089-021-00329-x
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DOI: https://doi.org/10.1007/s40089-021-00329-x