Do nanoenergetic particles remain nano-sized during combustion?

P Chakraborty and MR Zachariah, COMBUSTION AND FLAME, 161, 1408-1416 (2014).

DOI: 10.1016/j.combustflame.2013.10.017

It is axiomatic that the burning time dependence on particle size follows an integer power law dependence. However, a considerable body of experimental data show a power dependence less than unity. In this paper, we focus on what might be responsible for the fractional power dependence observed for the burning time for nanoparticles (e.g. Al and B). Specifically we employ reactive molecular dynamics simulations of oxide-coated aluminum nanoparticles (Al-NPs). Since most nanomaterials experimentally investigated are aggregates, we study the behavior of the simplest aggregate - a doublet of two spheres. The thermo-mechanical response of an oxide coated Al-NP is found to be very different than its solid alumina counterpart, and in particular we find that the penetration of the core aluminum cations into the shell significantly softens it, resulting in sintering well below the melting point of pure alumina. For such coated nanoparticles, we find a strong induced electric field exists at the core-shell interface. With heating, as the core melts, this electric field drives the core Al cations into the shell. The shell, now a sub-oxide of aluminum, melts at a temperature that is lower than the melting point of aluminum oxide. Following melting, the forces of surface tension drive two adjacent particles to fuse. The characteristic sintering time (heating time + fusion time) is seen to be comparable to the characteristic reaction time, and thus it is quite possible for nano particle aggregates to sinter into structures with larger length scales, before the bulk of the combustion can take place. This calls into question what the appropriate 'effective size' of nanoparticle aggregates is. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

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