Self-Heating Model of Spherical Aluminum Nanoparticle Oxidation

Oxidation of aluminum nanoclusters

Timothy J. Campbell,1,2 Gurcan Aral,1 Shuji Ogata,3 Rajiv K. Kalia,1 Aiichiro Nakano,1 and Priya Vashishta1 1Collaboratory for Advanced Computing and Simulations, Department of Materials Science and Engineering, Department of Physics and Astronomy, Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, USA 2Mississippi State University, Stennis Sp...

Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics.

We have developed a first-principles-based hierarchical simulation framework, which seamlessly integrates (1) a quantum mechanical description based on the density functional theory (DFT), (2) multilevel molecular dynamics (MD) simulations based on a reactive force field (ReaxFF) that describes chemical reactions and polarization, a nonreactive force field that employs dynamic atomic charges, a...

Size effect on the oxidation of aluminum nanoparticle: Multimillion-atom reactive molecular dynamics simulations

The size effect in the oxidation of aluminum nanoparticles (Al-NPs) has been observed experimentally; however, the mechano-chemistry and the atomistic mechanism of the oxidation dynamics remain elusive. We have performed multimillion atom reactive molecular dynamics simulations to investigate the oxidation dynamics of Al-NPs (diameters, D1⁄4 26, 36, and 46 nm) with the same shell thickness (3 n...

Size-resolved kinetic measurements of aluminum nanoparticle oxidation with single particle mass spectrometry.

Aluminum nanoparticles are being considered as a possible fuel in advanced energetic materials application. Of considerable interest therefore is a knowledge of just how reactive these materials are, and what the effect of size on reactivity is. In this paper we describe results of size resolved oxidation rate using a recently developed quantitative single particle mass spectrometer (SPMS). Alu...

Oxidation dynamics of aluminum nanorods