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International Conference on High Performance Computing and Communications

HPCC 2005: High Performance Computing and Communications pp 938–947Cite as

A Multi-scale Computational Approach for Nanoparticle Growth in Combustion Environments

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Part of the book series: Lecture Notes in Computer Science ((LNCCN,volume 3726))

Abstract

In this paper a new and powerful computer simulation capability for the characterization of carbonaceous nanoparticle assemblies across multiple, connected scales, starting from the molecular scale is presented. The goal is to provide a computational infrastructure that can reveal through multi-scale computer simulation how chemistry can influence the structure and function of carbonaceous assemblies at significantly larger length and time scales. Atomistic simulation methodologies, such as Molecular Dynamics and Kinetic Monte Carlo, are used to describe the particle growth and the different spatial and temporal scales are connected in a multi-scale fashion so that key information is passed upward in scale. The modeling of the multiple scales are allowed to be dynamically coupled within a single computer simulation using the latest generation MPI protocol within a grid-based computing scheme.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Utah, 84112, Salt Lake, City, UT

    Angela Violi & Gregory A. Voth

  2. Department of Chemical Engineering, University of Utah, 84112, Salt Lake, City, UT

    Angela Violi

  3. Department of Mechanical Engineering, University of Michigan, Ann Arbor, 48109, MI

    Angela Violi

Authors
  1. Angela Violi
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  2. Gregory A. Voth
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Editor information

Editors and Affiliations

  1. Department of Computer Science, St. Francis Xavier University, Antigonish, Canada

    Laurence T. Yang

  2. School of Computer Science/Welsh eScience Centre, Cardiff University, UK

    Omer F. Rana

  3. Dipartimento di Ingegneria dell’ Informazione - Second, University of Naples - Italy, Real Casa dell’Annunziata - via Roma, 29 81031, Aversa (CE), Italy

    Beniamino Di Martino

  4. Computer Science Department, University of Tennessee, 37996-3450, Knoxville, TN, USA

    Jack Dongarra

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© 2005 Springer-Verlag Berlin Heidelberg

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Violi, A., Voth, G.A. (2005). A Multi-scale Computational Approach for Nanoparticle Growth in Combustion Environments. In: Yang, L.T., Rana, O.F., Di Martino, B., Dongarra, J. (eds) High Performance Computing and Communications. HPCC 2005. Lecture Notes in Computer Science, vol 3726. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11557654_105

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  • DOI: https://doi.org/10.1007/11557654_105

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-29031-5

  • Online ISBN: 978-3-540-32079-1

  • eBook Packages: Computer ScienceComputer Science (R0)

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