Skip to main content
SpringerLink
Log in

Molecular dynamics-based multiscale damage initiation model for CNT/epoxy nanopolymers

  • Computation
  • Published:
Journal of Materials Science Aims and scope Submit manuscript

Abstract

A methodology that accurately simulates the brittle behavior of epoxy polymers initiating at the molecular level due to bond elongation and subsequent bond dissociation is presented in this paper. The system investigated in this study comprises a combination of crystalline carbon nanotubes (CNTs) dispersed in epoxy polymer molecules. Molecular dynamics (MD) simulations are performed with an appropriate bond order-based force field to capture deformation-induced bond dissociation between atoms within the simulation volume. During deformation, the thermal vibration of molecules causes the elongated bonds to re-equilibrate; thus, the effect of mechanical deformation on bond elongation and scission cannot be captured effectively. This issue is overcome by deforming the simulation volume at zero temperature—a technique adopted from the concept of quasi-continuum and demonstrated successfully in the authors’ previous work. Results showed that a combination of MD deformation tests with ultra-high strain rates at near-zero temperatures provides a computationally efficient alternative for the study of bond dissociation phenomenon in amorphous epoxy polymer. In this paper, the ultra-high strain rate deformation approach is extended to the CNT-epoxy system at various CNT weight fractions and the corresponding bond disassociation energy extracted from the simulation volume is used as input to a low-fidelity continuum damage mechanics (CDM) model to demonstrate the bridging of length scales and to study matrix failure at the microscale. The material parameters for the classical CDM model are directly obtained from physics-based atomistic simulations, thus improving the accuracy of the multiscale approach.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9

Similar content being viewed by others

References

  1. Zeng Q, Yu A, Lu G (2003) Molecular dynamics simulation of organic–inorganic nanocomposites: layering behavior and interlayer structure of organoclays. Chem Mater 15(25):4732–4738

    Article  Google Scholar 

  2. Jancar J, Douglas J, Starr FW (2010) Current issues in research on structure–property relationships in polymer nanocomposites. Polymer 51(15):3321–3343

    Article  Google Scholar 

  3. Koo B, Liu Y, Zou J (2014) Study of glass transition temperature (T g) of novel stress-sensitive composites using molecular dynamic simulation. Modell Simul Mater Sci Eng 22(6):065018

    Article  Google Scholar 

  4. Subramanian N, Rai A, Chattopadhyay A (2015) Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites. Carbon 94:661–672

    Article  Google Scholar 

  5. Valavala P, Odegard G (2005) Modeling techniques for determination of mechanical properties of polymer nanocomposites. Rev Adv Mater Sci 9:34–44

    Google Scholar 

  6. Mott P, Argon A, Suter U (1993) Atomistic modelling of plastic deformation of glassy polymers. Philos Mag A 67(4):931–978

    Article  Google Scholar 

  7. Rottler J, Barsky S, Robbins MO (2002) Cracks and crazes: on calculating the macroscopic fracture energy of glassy polymers from molecular simulations. Phys Rev Lett 89(14):148304

    Article  Google Scholar 

  8. Rottler J, Robbins MO (2003) Molecular simulations of deformation and failure in bonds formed by glassy polymer adhesives. J Adhes Sci Technol 17(3):369–381

    Article  Google Scholar 

  9. Lyulin A, Vorselaars B, Mazo M (2005) Strain softening and hardening of amorphous polymers: atomistic simulation of bulk mechanics and local dynamics. EPL (Europhys Lett) 71(4):618–624

    Article  Google Scholar 

  10. Yashiro K, Ito T, Tomita Y (2003) Molecular dynamics simulation of deformation behavior in amorphous polymer: nucleation of chain entanglements and network structure under uniaxial tension. Int J Mech Sci 45(11):1863–1876

    Article  Google Scholar 

  11. Roy S, Akepati A, Hayes N (2012) Multi-scale modeling of nano-particle reinforced polymers in the nonlinear regime. In: Proceedings of the 53nd AIAA-SDM Conference, Honolulu, HI

  12. Panico M, Narayanan S, Brinson L (2010) Simulations of tensile failure in glassy polymers: effect of cross-link density. Modell Simul Mater Sci Eng 18(5):055005

    Article  Google Scholar 

  13. De Borst R, Sluys L (1991) Localisation in a Cosserat continuum under static and dynamic loading conditions. Comput Methods Appl Mech Eng 90(1):805–827

    Article  Google Scholar 

  14. Sayers C, Kachanov M (1991) A simple technique for finding effective elastic constants of cracked solids for arbitrary crack orientation statistics. Int J Solids Struct 27(6):671–680

    Article  Google Scholar 

  15. Voyiadjis GZ, Kattan PI (2006) Damage mechanics with fabric tensors. Mech Adv Mater Struct 13(4):285–301

    Article  Google Scholar 

  16. Shojaei A, Li G, Fish J (2014) Multi-scale constitutive modeling of ceramic matrix composites by continuum damage mechanics. Int J Solids Struct 51(23):4068–4081

    Article  Google Scholar 

  17. Koo B, Subramanian N, Chattopadhyay A (2016) Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer. Compos Part B Eng 95:433–439

    Article  Google Scholar 

  18. Subramaniyan AK, Sun C (2008) Continuum interpretation of virial stress in molecular simulations. Int J Solids Struct 45(14):4340–4346

    Article  Google Scholar 

  19. Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117(1):1–19

    Article  Google Scholar 

  20. Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 118(45):11225–11236

    Article  Google Scholar 

  21. Zoete V, Cuendet MA, Grosdidier A (2011) SwissParam: a fast force field generation tool for small organic molecules. J Comput Chem 32(11):2359–2368

    Article  Google Scholar 

  22. Van Duin AC, Dasgupta S, Lorant F (2001) ReaxFF: a reactive force field for hydrocarbons. J Phys Chem A 105(41):9396–9409

    Article  Google Scholar 

  23. Chenoweth K, van Duin AC, Goddard WA (2008) ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. J Phys Chem A 112(5):1040–1053

    Article  Google Scholar 

  24. Weismiller MR, Duin ACV, Lee J (2010) ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion. J Phys Chem A 114(17):5485–5492

    Article  Google Scholar 

  25. Singh SK, Srinivasan SG, Neek-Amal M (2013) Thermal properties of fluorinated graphene. Phys Rev B 87(10):104114

    Article  Google Scholar 

  26. Mattsson TR, Lane JMD, Cochrane KR (2010) First-principles and classical molecular dynamics simulation of shocked polymers. Phys Rev B 81(5):054103

    Article  Google Scholar 

  27. Wei C, Cho K, Srivastava D (2001) Chemical bonding of polymer on carbon nanotube. In: MRS Proceedings, vol 675. Cambridge University Press, Cambridge, pp W4. 7.1

  28. Ebewele RO (2010) Polymer science and technology. CRC Press, Boca Raton

    Google Scholar 

  29. Lin-Vien D, Colthup NB, Fateley WG (1991) The handbook of infrared and Raman characteristic frequencies of organic molecules. Academic Press, San Diego

    Google Scholar 

  30. Miller R, Tadmor E, Phillips R (1998) Quasicontinuum simulation of fracture at the atomic scale. Modell Simul Mater Sci Eng 6(5):607–638

    Article  Google Scholar 

  31. Zhao H, Aluru N (2010) Temperature and strain-rate dependent fracture strength of graphene. J Appl Phys 108(6):064321

    Article  Google Scholar 

  32. Karger-Kocsis J (2000) Microstructural and molecular dependence of the work of fracture parameters in semicrystalline and amorphous polymer systems. Eur Struct Integr Soc 27:213–230

    Article  Google Scholar 

  33. Tadmor EB, Ortiz M, Phillips R (1996) Quasicontinuum analysis of defects in solids. Philos Mag A 73(6):1529–1563

    Article  Google Scholar 

  34. Basu A, Wen Q, Mao X (2011) Nonaffine displacements in flexible polymer networks. Macromolecules 44(6):1671–1679

    Article  Google Scholar 

  35. Sommer J, Lay S (2002) Topological structure and nonaffine swelling of bimodal polymer networks. Macromolecules 35(26):9832–9843

    Article  Google Scholar 

  36. Rai A, Subramanian N, Koo B (2016) Multiscale damage analysis of carbon nanotube nanocomposite using a continuum damage mechanics approach. J Compos Mater, 51(6):847–858

Download references

Acknowledgements

This research was funded by the Office of Naval Research (ONR), Grant Number: N00014-14-1-0068. The program manager is Mr. William Nickerson.

Author information

Authors and Affiliations

  1. Arizona State University, 551 E. Tyler Mall, Tempe, AZ, 85287, USA

    Nithya Subramanian, Bonsung Koo & Ashwin Rai

  2. Mechanical and Aerospace Engineering, Arizona State University, 551 E. Tyler Mall, Tempe, AZ, 85287, USA

    Aditi Chattopadhyay

Authors
  1. Nithya Subramanian
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Bonsung Koo
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Ashwin Rai
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Aditi Chattopadhyay
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Nithya Subramanian.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Subramanian, N., Koo, B., Rai, A. et al. Molecular dynamics-based multiscale damage initiation model for CNT/epoxy nanopolymers. J Mater Sci 53, 2604–2617 (2018). https://doi.org/10.1007/s10853-017-1733-y

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10853-017-1733-y

Keywords

Search

Navigation