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Computational Modeling for Fate, Transport and Evolution of Energetic Metal Nanoparticles Grown via Aerosol Route

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Energetic Materials

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 25))

Abstract

Energetic nanomaterials have gained prominence in the development of solid-state propellants, explosives and pyrotechnics. Such interests stem from kinetically controlled ignition processes in nanoscale regimes resulting from larger specific surface areas, metastable structures and small diffusion length scales at fuel-oxidizer interfaces. To this end, numerous works have investigated the energetic properties of a large class of metal nanoparticles (NPs) that include Al, Si and Ti. Gas-phase synthesis of metal NPs involve rapid cooling of supersaturated metal vapor (monomers) that initiates free-energy-driven collisional process including condensation/evaporation, and finally, leads to nucleation and the birth of a stable critical cluster. This critical cluster subsequently grows via competing coagulation/coalescence processes while undergoing interfacial reactions including surface oxidation . A fundamental understanding of the thermodynamics and kinetics of these processes can enable precise controlling of the synthesis process parameters to tailor their sizes, morphology, composition and structure, which, in turn, tune their surface oxidation and, energetic properties. The complexity and extremely diverse time scales make experimental studies of these processes highly challenging. Thus, hi-fidelity computational tools and modeling techniques prove to be powerful for detailed mechanistic studies of these processes in an efficient and robust manner. The current chapter focuses on computational studies of fate, transport and evolution of metal NPs grown via aerosol routes. The chapter starts with the discussion on gas-phase homogeneous nucleation, and nucleation rates of critical clusters, followed by kinetic Monte-Carlo (KMC) based studies on non-isothermal coagulation/coalescence processes leading finally to the mass transport phenomena involving oxidation of fractal-like NPs.

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Acknowledgements

Figures, tables and discussions within Sects. 3 and 4 were in part or whole adapted/reprinted from the journal articles, J. Chem. Phys. 119, 3391 (2003) [44] and AIChE J., 58,3341 (2012) [49] with the author’s (D. Mukherjee’s) copyright permission from AIP publishing and Wiley Online respectively.

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  1. Nano-BioMaterials Laboratory for Energy, Energetics & Environment (nbml-E3), Department of Mechanical, Aerospace & Biomedical Engineering, University of Tennessee, Knoxville, USA

    Dibyendu Mukherjee & Seyyed Ali Davari

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  1. Dibyendu Mukherjee
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  2. Seyyed Ali Davari
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Correspondence to Dibyendu Mukherjee .

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Editors and Affiliations

  1. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

  2. US Department of Agriculture, Agricultural Research Service, Peoria, Illinois, USA

    Veera M. Boddu

  3. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Jeffery A. Steevens

  4. US Army Armament Research, Development and Engineering Center, Picatinny, New Jersey, USA

    Reddy Damavarapu

  5. Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

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Mukherjee, D., Davari, S.A. (2017). Computational Modeling for Fate, Transport and Evolution of Energetic Metal Nanoparticles Grown via Aerosol Route. In: Shukla, M., Boddu, V., Steevens, J., Damavarapu, R., Leszczynski, J. (eds) Energetic Materials. Challenges and Advances in Computational Chemistry and Physics, vol 25. Springer, Cham. https://doi.org/10.1007/978-3-319-59208-4_9

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