Hostname: page-component-586b7cd67f-g8jcs Total loading time: 0 Render date: 2024-11-23T14:36:15.386Z Has data issue: false hasContentIssue false
  • English
  • Français

Local Elastic Constants For Epoxy-Nanotube Composites From Molecular Dynamics Simulation

Published online by Cambridge University Press:  01 February 2011

S. J. V. Frankland  and
T. S. Gates
S. J. V. Frankland
Affiliation:
[email protected], National Institute of Aerospace, Research, 100 Exploration Way, Hampton, VA, 23666, United States
T. S. Gates
Affiliation:
[email protected], NASA Langley Research Center, Hampton, VA, 23681, United States
Get access

Abstract

A method from molecular dynamics simulation is developed for determining local elastic constants of an epoxy/nanotube composite. The local values of C11, C33, K12, and K13 elastic constants are calculated for an epoxy/nanotube composite as a function of radial distance from the nanotube. While the results possess a significant amount of statistical uncertainty resulting from both the numerical analysis and the molecular fluctuations during the simulation, the following observations can be made. If the size of the region around the nanotube is increased from shells of 1Å to 6Å in thickness, then the scatter in the data reduces enough to observe trends. All the elastic constants determined are at a minimum 20Å from the center of the nanotube. The C11, C33, and K12 follow similar trends as a function of radial distance from the nanotube. The K13 decreases greater distances from the nanotube and becomes negative which may be a symptom of the statistical averaging.

Keywords

elastic propertiessimulationpolymer
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1056: Symposium HH – Nanophase and Nanocomposite Materials V , 2007 , 1056-HH08-27
Copyright
Copyright © Materials Research Society 2008

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

1. Frankland, S.J.V., Caglar, A., Brenner, D.W, and Griebel, M., J. Phys. Chem. B 106, 3046–3048 (2002).Google Scholar
2. Frankland, S.J.V. and Harik, V.M, Surf. Sci. 525, L103–L108 (2003).Google Scholar
3. Frankland, S.J.V., Harik, V.M, Odegard, G.M, Brenner, D.W, and Gates, T.S, Comp. Sci. Techn. 63, 1655–1661 (2003).Google Scholar
4. Odegard, G.M, Frankland, S.J.V., and Gates, T.S, AIAA Journal 43, 1828–1835 (2005).Google Scholar
5. Odegard, G.M, Clancy, T.C, and Gates, T.S, Polymer 46, 553–562 (2005).Google Scholar
6. Delph, T.J, Proc. Royal Soc. A 461, 1869–1888 (2005).Google Scholar
7. Papakonstantopoulos, G.J, Yoshimoto, K., Doxastakis, M., Nealey, P.F, and Pablo, J.J. de, Phys Rev E 72, 031801 (2005).Google Scholar
8. Yoshimoto, K., Jain, T.S, Workum, K.V, Nealey, P.F, and Pablo, J.J. de, Phys. Rev. Lett. 93, 175501 (2004).Google Scholar
9. Cornell, W.D, Cieplak, P., Bayly, C.I, Gould, I.R, Merz, K.M, Ferguson, D.M, Spellmeyer, D.C, Fox, T., Caldwell, J.W, and Kollman, P.A, J. Am. Chem. Soc. 117, 5179–5197 (1995).Google Scholar
10. Fernandez, L.E, Altabef, A. Ben, and Varetti, E.L., J. Mol. Struct. 612, 1–11 (2002).Google Scholar
11. Allinger, N.L and Fan, Y., J. Computational Chemistry 14, 655–666 (1993).Google Scholar
12. High Performance Computational Chemistry Group, NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.5 Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA (2003).Google Scholar
13. DL POLY is a package of molecular simulation routines written by Smith, W. and Forester, T.R., copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington (1996).Google Scholar