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Molecular Dynamics Study of Size Dependence of Combustion of Aluminum Nanoparticles

Published online by Cambridge University Press:  21 February 2012

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
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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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2012

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