Get This Paper

Temperature-Dependent Mechanical Response of Carbon Nanotube Reinforced Epoxy Nanocomposites: An Atomistic Simulation Study


Title: Temperature-Dependent Mechanical Response of Carbon Nanotube Reinforced Epoxy Nanocomposites: An Atomistic Simulation Study

Authors: Jacob Schichtel, Bonsung Koo, and Aditi Chattopadhyay

DOI: 10.33599/nasampe/s.19.1529

Abstract: A preliminary analysis of the temperature-dependent elastic and plastic response of carbon nanotube (CNT) reinforced nanocomposites using an atomistically informed approach is presented. By utilizing molecular dynamics (MD) simulations, the effects of temperature on mechanical properties have been investigated for epoxy-based polymer composites reinforced by randomly dispersed CNTs. A molecular model has been developed for the bulk matrix of the randomly dispersed CNT architecture, and virtual deformation tests have been performed to estimate mechanical properties under a wide range of temperatures. The results indicate that the strength and stiffness of these nanocomposites degrade as the temperature increases and the increase in temperature is linked to an increase in the Poisson’s ratio. This physics-based understanding of the effects of temperature and nanoconfiguration on critical mechanical properties will be valuable for the design optimization of nanocomposites.

References: [1] F.-L. Jin, X. Li, and S.-J. Park, “Synthesis and application of epoxy resins: A review,” J. Ind. Eng. Chem., vol. 29, (2015), pp. 1–11. [2] A. A. Azeez, K. Y. Rhee, S. J. Park, and D. Hui, “Epoxy clay nanocomposites – processing, properties and applications: A review,” Compos. Part B Eng., vol. 45, no. 1, (2013), pp. 308–320. [3] J. N. Coleman, U. Khan, W. J. Blau, and Y. K. Gun’ko, “Small but strong: A review of the mechanical properties of carbon nanotube–polymer composites,” Carbon N. Y., vol. 44, no. 9, (2006), pp. 1624–1652. [4] G. Mittal, V. Dhand, K. Y. Rhee, S. J. Park, and W. R. Lee, “A review on carbon nanotubes and graphene as fillers in reinforced polymer nanocomposites,” Journal of Industrial and Engineering Chemistry, vol. 21. Elsevier, pp. 11–25, 25-Jan-2015. [5] N. Subramanian, A. Rai, and A. Chattopadhyay, “Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites,” Carbon N. Y., vol. 94, (2015), pp. 661–672. [6] A. Kausar, I. Rafique, and B. Muhammad, “Review of Applications of Polymer/Carbon Nanotubes and Epoxy/CNT Composites,” Polym. - Plast. Technol. Eng., vol. 55, no. 11, (2016), pp. 1167–1191. [7] A. Allaoui and N.-E. El Bounia, “How carbon nanotubes affect the cure kinetics and glass transition temperature of their epoxy composites? - A review,” Express Polym. Lett., vol. 3, no. 9, (2009), pp. 588–594. [8] J. P. Foreman, D. Porter, S. Behzadi, P. T. Curtis, and F. R. Jones, “Predicting the thermomechanical properties of an epoxy resin blend as a function of temperature and strain rate,” Compos. Part A Appl. Sci. Manuf., vol. 41, no. 9, (2010), pp. 1072–1076. [9] L. B. M. Bayar S., Delale F., “Effect of Temperature on Mechanical Properties of Nanoclay Reinforced Polymeric Nanocomposites - Part I: Experimental Results,” J. Compos. Mater., vol. 27, no. 3, (2014). [10] B. Koo, Y. Liu, J. Zou, A. Chattopadhyay, and L. L. Dai, “Study of glass transition temperature (Tg) of novel stress-sensitive composites using molecular dynamic simulation,” Model. Simul. Mater. Sci. Eng., vol. 22, no. 6, (2014). [11] D. Qi, J. Hinkley, and G. He, “Molecular dynamics simulation of thermal and mechanical properties of polyimide-carbon-nanotube composites,” Model. Simul. Mater. Sci. Eng., vol. 13, no. 4, (2005), pp. 493–507. [12] Y. Han and J. Elliott, “Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites.” [13] N. Domun, H. Hadavinia, T. Zhang, T. Sainsbury, G. H. Liaghat, and S. Vahid, “Improving the fracture toughness and the strength of epoxy using nanomaterials – a review of the current status,” Nanoscale, vol. 7, no. 23, (2015), pp. 10294–10329. [14] L. Martínez, R. Andrade, E. G. Birgin, and J. M. Martínez, “PACKMOL: A package for building initial configurations for molecular dynamics simulations,” J. Comput. Chem., vol. 30, no. 13, (2009), pp. 2157–2164. [15] L. Sun et al., “Mechanical properties of surface-functionalized SWCNT/epoxy composites,” Carbon N. Y., vol. 46, no. 2, (2008), pp. 320–328. [16] N. M. O’Boyle, M. Banck, C. A. James, C. Morley, T. Vandermeersch, and G. R. Hutchison, “Open Babel: An open chemical toolbox,” J. Cheminform., vol. 3, no. 1, (2011), p. 33. [17] S. Plimpton, “Fast Parallel Algorithms for Short-Range Molecular Dynamics,” J. Comput. Phys., vol. 117, no. 6, (1997), pp. 1–42. [18] V. Zoete, M. A. Cuendet, A. Grosdidier, and O. Michielin, “SwissParam: A fast force field generation tool for small organic molecules,” J. Comput. Chem., vol. 32, no. 11, (2011), pp. 2359–2368. [19] W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, “Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids,” J. Am. Chem. Soc., vol. 118, no. 45, (1996), pp. 11225–11236. [20] Axel Kohlmeyer, “TopoTools: Release 1.7.” 2016. [21] J. R. Gissinger, B. D. Jensen, and K. E. Wise, “Modeling chemical reactions in classical molecular dynamics simulations,” Polymer (Guildf)., vol. 128, (2017), pp. 211–217. [22] J. W. Sinclair and J. W. Slnclalr, “Effects of Cure Temperature on Epoxy Resin Properties,” J. Adhes., vol. 38, (1992), pp. 219–234. [23] H.-V. Nguyen, E. Andreassen, H. Kristiansen, R. Johannessen, N. Hoivik, and K. E. Aasmundtveit, “Rheological characterization of a novel isotropic conductive adhesive – Epoxy filled with metal-coated polymer spheres,” Mater. Des., vol. 46, (2013), pp. 784–793. [24] H. Jin et al., “Fracture behavior of a self-healing, toughened epoxy adhesive,” (2013). [25] K. Dušek, “Diffusion control in the kinetics of cross-linking,” Polym. Gels Networks, vol. 4, no. 5–6, (1996), pp. 383–404. [26] C. Yang and Z.-G. Yang, “Synthesis of low viscosity, fast UV curing solder resist based on epoxy resin for ink-jet printing,” J. Appl. Polym. Sci., vol. 129, no. 1, (2013), pp. 187–192. [27] F. Carrasco and P. Pagès, “Thermal degradation and stability of epoxy nanocomposites: Influence of montmorillonite content and cure temperature,” Polym. Degrad. Stab., vol. 93, no. 5, (2008), pp. 1000–1007. [28] A. Visco, L. Calabrese, and C. Milone, “Cure rate and mechanical properties of a DGEBF epoxy resin modified with carbon nanotubes,” J. Reinf. Plast. Compos., vol. 28, no. 8, (2009), pp. 937–949. [29] A. K. Subramaniyan and C. T. Sun, “Continuum interpretation of virial stress in molecular simulations,” Int. J. Solids Struct., vol. 45, no. 14–15, (2008), pp. 4340–4346. [30] Y. X. Zhou, P. X. Wu, Z. Y. Cheng, J. Ingram, and S. Jeelani, “Improvement in electrical, thermal and mechanical properties of epoxy by filling carbon nanotube,” Express Polym. Lett., vol. 2, no. 1, (2008), pp. 40–48. [31] “General description The EPIKOTE TM Resin 862/EPIKURE TM Curing Agent bulletin product EPIKOTE TM Resin 862/ EPIKURE TM Curing Agent W System.” [32] C. Feng, Y. Wang, S. Kitipornchai, and J. Yang, “Effects of reorientation of graphene platelets (GPLs) on young’s modulus of polymer nanocomposites under uni-axial stretching,” Polymers (Basel)., vol. 9, no. 10, (2017).

Conference: SAMPE 2019 - Charlotte, NC

Publication Date: 2019/05/20

SKU: TP19--1529

Pages: 12

Price: FREE

Get This Paper