Mechanical properties of CNT reinforced nano-cellular polymeric nanocomposite foams

Document Type : Research Paper


1 Faculty of Mechanical Engineering, K.N.Toosi University of Technology, Tehran, Iran

2 School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran, Iran


Mechanics of CNT-reinforced nano-cellular PMMA nanocomposites are investigated using coarse-grained molecular dynamics simulations. Firstly, static uniaxial stretching of bulk PMMA polymer is simulated and the results are compared with literature. Then, nano-cellular foams with different relative densities are constructed and subjected to static uniaxial stretching and obtained stress-strain curves are used to compute Young moduli and tensile strength of PMMA foams. Carbon nanotubes in various weight fractions and random orientations are then introduced into the constructed samples to investigate effect of reinforcement on mechanical properties of bulk and foam samples. Also dynamic compression experiment at high strain-rate is simulated in all of the samples to check effects of relative density and reinforcement on energy absorption capability and plateau stress. By plotting variation of lateral strain with respect to longitudinal strain, auxeticity of the foams at the early stage of loading was observed. It is shown that there are multiple distinct regimes in stress-strain curves obtained from simulation of compression due to densification of foams during compression. Both recoverable and unrecoverable energies per unit volume in all of the compression experiments are computed and it is shown that reinforcement of foams could result in a lighter structure with improved energy absorption.


Goren K, Chen L.M., Schadler L.S., Ozisik R., 2010, Influence of nanoparticle surface chemistry and size on supercritical carbon dioxide processed nanocomposite foam morphology, Journal of Supercritical Fluids 51: 420-427.
Lee L.J., Zeng C.C., Cao X., Han X.M., Shen J., Xu G.J., 2005, Polymer nanocomposite foams, Composites Science and Technology 65: 2344-2363.
Huang Y.L., Yuen S.M., Ma C.C.M., Chuang C.Y., Yu K.C., Teng C.C., Tien H.W., Chiu Y.C., Wu S.Y., Liao S., Weng F.B., 2009, Morphological, electrical, electromagnetic interference (EMI) shielding, and tribological properties of functionalized multi-walled carbon nanotube/poly methyl methacrylate (PMMA) composites, Composites Science and Technology 69: 1991-1996.
Gates T., Odegard G., Frankland S., Clancy T., 2005, Computational materials: multiscale modeling and simulation of nanostructured materials, Composites Science and Technology 65: 2416-2434.
Arash B., Wang Q., Varadan V., 2014, Mechanical properties of carbon nanotube/polymer composites, Scientific Reports 4: 6479.
Silani M., Talebi H., Ziaei-Rad S., Kerfriden P., Bordas S.P., Rabczuk T., 2014, Stochastic modelling of clay/epoxy nanocomposites, Composite Structures 118: 241-249.
Zhang Y., Zhao J., Wei N., Jiang J., Gong Y., Rabczuk T., 2013, Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer, Composites Part B: Engineering 45: 1714-1721.
Zhang Z., Liu B., Huang Y., Hwang K., Gao H., 1998, Mechanical properties of unidirectional nanocomposites with non-uniformly or randomly staggered platelet distribution, Journal of the Mechanics and Physics of Solids 58: 1646-1660.
Rudd R.E., Broughton J.Q., 1998, Coarse-grained molecular dynamics and the atomic limit of finite elements, Physical Review B 58: 5893-5896.
Arash B., Park H.S., Rabczuk T., 2015, Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model, Composites Part B: Engineering 80: 92-100.
Arash B., Park H.S., Rabczuk T., 2015, Tensile fracture behavior of short carbon nanotube reinforced polymer composites: A coarse-grained model, Composite Structures 134: 981-988.
Arash B., Park H.S., Rabczuk T., 2016, Coarse-grained model of the J-integral of carbon nanotube reinforced polymer Composites, Carbon 96: 1084-1092.
Mousavi A.A., Arash B., Zhuang X., Rabczuk T., 2016, A coarse-grained model for the elastic properties of cross linked short carbon nanotube/polymer composites, Composites Part B: Engineering 95: 404-411.
Lin F., Xiang Y., Shen H.S., 2017, Temperature dependent mechanical properties of graphene reinforced polymer nanocomposites – A molecular dynamics simulation, Composites Part B: Engineering 111: 261-269.
Lin F., Yang C., Zeng Q.H., Xiang Y., 2018, Morphological and mechanical properties of graphene-reinforced PMMA nanocomposites using a multiscale analysis, Computational Materials Science 150: 107-120.
Mohammadi M., Davoodi J., Javanbakht M., Rezaei H., 2017, Glass transition temperature of PMMA/modified alumina nanocomposites: Molecular dynamic study, arXiv:1803.00061v1 [cond-mat.mat-sci].
Mohammadi M., Davoodi J., Thermal diffusivity of PMMA/Alumina Nano Composites Using Molecular Dynamic Simulation, arXiv:1710.01540v1 [physics.comp-ph].
Alian A.R., Dewapriya M.A.N., Meguid S.A., Molecular dynamics study of the reinforcement effect of graphene in multilayered polymer nanocomposites, Materials & Design 124: 47-57.
Sun R., Li L., Feng C., Kitipornchai S., Yang J., Tensile behavior of polymer nanocomposite reinforced with graphene containing defects, European Polymer Journal 98: 475-482.
Shen J., Li X., Zhang L., Lin X., Li H., Shen X., Ganesan V., Liu J., Mechanical and Viscoelastic Properties of Polymer-Grafted Nanorod Composites from Molecular Dynamics Simulation, Macromolecules 51: 2641-2652.
Duchaineau M.A., Elliot J.B., Hamza A.V., Dittrich T., Diaz de la Rubia T., Abraham F.F., 2011, Compaction dynamics of metallic nano-foams: A molecular dynamics simulation study, arXiv preprint arXiv:1102.3718v1.
Duchaineau M.A., Hamza A.V., Diaz de la Rubia T., Abraham F.F., 2008, Atomistic simulation of compression wave propagation in nanoporous materials, arXiv preprint arXiv:0807.1332.
Giri A., 2012, Molecular Dynamics Simulations of the Mechanical Deformation of Nanoporous Gold, Bachelor’s Thesis, University of Pittsburgh, Pittsburgh, PA, USA.
Giri A., Tao J., Wang L., Kirca M., To A.C., 2014, Compressive behavior and deformation mechanism of nanoporous open-cell foam with ultrathin ligaments, Journal of Nanomechanics and Micromechanics A4013012. 
Xia R., Wu R.N., Liu Y.L., Sun X.Y., 2015, The Role of Computer Simulation in Nanoporous Metals-A Review, Materials 8: 5060-5083.
Plimpton S., Crozier P., Thompson A., 2007, LAMMPS-large-scale atomic/molecular massively parallel simulator, Sandia National Laboratories.
Jewett A., Moltemplate,
Polyak B.T., 1969, The conjugate gradient method in extremal problems, USSR Computational Mathematics and Mathematical Physics 9: 94-112.
Han Y., Elliott J., 2007, Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites, Computational Materials Science 39: 315-323.
Plimpton S., 2005, LAMMPS User’s Manual, Sandia National Lab.
Greaves G.N., Greer A.L., Lakes R.S., Rouxel T., 2011, Poisson's ratio and modern materials, Nature materials  10: 823-837.
Volume 51, Issue 2
December 2020
Pages 288-293
  • Receive Date: 03 August 2018
  • Revise Date: 06 October 2018
  • Accept Date: 06 October 2018