Hostname: page-component-78c5997874-v9fdk Total loading time: 0 Render date: 2024-11-11T13:23:41.519Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Dynamics Study of Size Dependence of Combustion of Aluminum Nanoparticles

Published online by Cambridge University Press:  21 February 2012

Ying Li ,
Richard Clark ,
Aiichiro Nakano ,
Rajiv K. Kalia  and
Priya Vashishta
Ying Li
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A
Richard Clark
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A
Rajiv K. Kalia
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A
Get access

Abstract

Oxidation dynamics of three different sizes (26, 36 and 46 nm) of single aluminum nanoparticle (ANP) in oxygen environment are studied using multimillion-atom reactive molecular dynamics simulations. In the simulation, each aluminum nanoparticle is coated with an amorphous alumina shell of the same thickness (3 nm), and is ignited by heating the nanoparticle to 1100 K. The metallic aluminum and ceramic alumina are modeled by the Voter- Chen embedded atom model and the interatomic potential by Vashishta et al., respectively. Energy release rate and atomistic-level details of combustion of these single aluminum nanoparticles are investigated, along with the effect of nanoparticle size. The onset temperature of shell Al ejection is found to be independent of the ANP size, whereas the onset time of ejection and the time delay to the highest temperature change rate dT/dt depend on the size.

Keywords

Alnanoscaleenergetic material
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1405: Symposium Y – Advances in Energetic Materials Research , 2012 , mrsf11-1405-y09-15
Copyright
Copyright © Materials Research Society 2012

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. Levitas, V. I., Combust Flame 156(2), 543–546 (2009).Google Scholar
2. Asay, B. W., Son, S. F., Busse, J. R. and Oschwald, D. M., Aip Conf Proc 706, 827–830 (2004).Google Scholar
3. Pantoya, M. L. and Granier, J. J., Propell Explos Pyrot 30(1), 53–62 (2005).Google Scholar
4. Kwon, Y. S., Gromov, A. A., Ilyin, A. P., Popenko, E. M. and Rim, G. H., Combust Flame 133(4), 385–391 (2003).Google Scholar
5. Granier, J. J. and Pantoya, M. L., Synthesis, Characterization and Properties of Energetic/Reactive Nanomaterials 800, 173–178 (2004).Google Scholar
6. Rai, A., Park, K., Zhou, L. and Zachariah, M. R., Combust Theor Model 10(5), 843–859 (2006).Google Scholar
7. Wang, S. F., Yang, Y. Q., Yu, H. N. and Dlott, D. D., Propell Explos Pyrot 30(2), 148–155 (2005).Google Scholar
8. Granier, J. J. and Pantoya, M. L., Combust Theor Model 8(3), 555–565 (2004).Google Scholar
9. Campbell, T. J., Aral, G., Ogata, S., Kalia, R. K., Nakano, A. and Vashishta, P., Phys Rev B 71(20) (2005).Google Scholar
10. Wang, W. Q., Clark, R., Nakano, A., Kalia, R. K. and Vashishta, P., Appl Phys Lett 96(18) (2010).Google Scholar
11. Levitas, V. I., Pantoya, M. L. and Dikici, B., Appl Phys Lett 92(1) (2008).Google Scholar
12. Sako, S., Ohshima, K. and Fujita, T., J Phys Soc Jpn 59(2), 662–666 (1990).Google Scholar
13. Rai, A., Lee, D., Park, K. H. and Zachariah, M. R., J Phys Chem B 108(39), 14793–14795 (2004).Google Scholar
14. Yang, Y., Wang, S., Sun, Z. and Dlott, D. D., Journal of Applied Pysics 95(7), 10 (2004).Google Scholar
15. Voter, A. F. and Chen, S. P., presented at the MRS Symp. Proc., 1987 (unpublished).Google Scholar
16. Vashishta, P., Kalia, R. K., Nakano, A. and Rino, J. P., Journal of Applied Physics 103, 13 (2008).Google Scholar
17. Wang, W., Ph.D. thesis, University of Southern California, 2008.Google Scholar
18. Park, K., Lee, D., Rai, A., Mukherjee, D. and Zachariah, M. R., J Phys Chem B 109(15), 7290–7299 (2005).Google Scholar