Hostname: page-component-cd9895bd7-hc48f Total loading time: 0 Render date: 2024-12-27T01:42:44.139Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Dynamics Simulation of a Pullout Test on a Carbon Nanotube in a Polymer Matrix

Published online by Cambridge University Press:  18 July 2014

Guttormur Arnar Ingvason  and
Virginie Rollin
Guttormur Arnar Ingvason
Affiliation:
Embry-Riddle Aeronautical University, Aerospace Engineering Department, 600 South Clyde Morris Blvd, Daytona Beach, FL 32114, U.S.A.
Virginie Rollin
Affiliation:
Embry-Riddle Aeronautical University, Aerospace Engineering Department, 600 South Clyde Morris Blvd, Daytona Beach, FL 32114, U.S.A.
Get access

Abstract

Adding single walled carbon nanotubes (SWCNT) to a polymer matrix can improve the delamination properties of the composite. Due to the complexity of polymer molecules and the curing process, few 3-D Molecular Dynamics (MD) simulations of a polymer-SWCNT composite have been run. Our model runs on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), with a COMPASS (Condensed phase Optimized Molecular Potential for Atomistic Simulations Studies) potential. This potential includes non-bonded interactions, as well as bonds, angles and dihedrals to create a MD model for a SWCNT and EPON 862/DETDA (Diethyltoluenediamine) polymer matrix. Two simulations were performed in order to test the implementation of the COMPASS parameters. The first one was a tensile test on a SWCNT, leading to a Young’s modulus of 1.4 TPa at 300K. The second one was a pull-out test of a SWCNT from an originally uncured EPON 862/DETDA matrix.

Keywords

nanostructuresimulationpolymer
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1700: Symposium MM – Nanotubes and Related Nanostructures--2014 , 2014 , pp. 61 - 66
Copyright
Copyright © Materials Research Society 2014 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Khan, S. and Kim, J.-K., International J. Aero. and Space Sci., pp. 112–133 (2011).Google Scholar
Yang, L., Tong, L. and He, X., Comp. Mat. Sci, 55, pp. 356–364 (2012).CrossRefGoogle Scholar
Plimpton, S., J. Comp. Phys., p. 117 (1995).Google Scholar
Sun, H., J. Phys. Chem. B, 102, pp. 7338–7364 (1998).CrossRefGoogle Scholar
Gou, J. et al. ., Comp. Mat. Sci., 31, pp. 225–236 (2005).CrossRefGoogle Scholar
Sun, H., Spectrochimica Acta Part A, 23, pp. 1301–1323 (1997).CrossRefGoogle Scholar
Sun, H., Comp. and Theoretical Polymer Sci. , 8, pp. 229–246 (1998).CrossRefGoogle Scholar
Humphrey, W., Dalke, A. and Schulten, K., J. Molec. Graphics, 14, pp. 33–38 (1996).CrossRefGoogle Scholar
Duan, W., Wang, Q., Liew, K. and He, X., Carbon 45, pp. 1769–1776 (2007).CrossRefGoogle Scholar
et al. ., IEEE CISE, 10, pp17–23, (2008).Google Scholar
Martínez, L., et al. . J of Comp. Chem., 30, no. 13, pp. 2157–2164 (2009).CrossRefGoogle Scholar
Rizzo, R. C. and Jorgensen, W. L., J. Am. Chem. Soc., 121, pp. 4827–4836 (1999).CrossRefGoogle Scholar
Odegard, G. M., et al. ., AIAA, National Harbor , (2014). DOI: 10.2514/6.2014-0467 Google Scholar
Lilleoden, E. T., et al. ., J. Mech. Phys. of Solids, 51, pp. 901–920 (2003).CrossRefGoogle Scholar
Huang, Y., Wu, J. and Hwang, K., Phys. Rev. B, pp. 245413–1-245413-9 (2006).CrossRefGoogle Scholar
Batsanov, S. S., Inorganic Mat., 37, pp. 871–885 (2001).CrossRefGoogle Scholar
Gu, J. and Sansoz, F., MRS Fall Meeting, Boston (2008). Man. ID: 1137-EE10-05.R1 Google Scholar
Oh, J. J., Thesis, M.S., Naval Postgraduate School, (2003).CrossRefGoogle Scholar
Krishnan, A., et al. ., Phys. Rev. B, 58, no. 20, pp. 14 013-14 019 (1998).CrossRefGoogle Scholar
WenXing, B., ChanChun, Z., WanZhao, C., Physica B, 352. pp 156–163 (2004).CrossRefGoogle Scholar
Jin, Y., Yuan, F.G., Compos. Sci. Technol., 63, pp. 1507–1515 (2003).CrossRefGoogle Scholar
Tack, J. L., Thesis, M.S., Texas A&M University,” (2006).Google Scholar