Size and habit evolution of PETN crystals - a lattice Monte Carlo study

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Starting from an accurate inter-atomic potential we develop a simple scheme of generating an ''on-lattice'' molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a ''seed'' to an equilibrium configuration, and the variation of growth morphology ... continued below

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Zepeda-Ruiz, L A; Maiti, A; Gee, R; Gilmer, G H & Weeks, B February 28, 2006.

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Starting from an accurate inter-atomic potential we develop a simple scheme of generating an ''on-lattice'' molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a ''seed'' to an equilibrium configuration, and the variation of growth morphology as a function of the rate of particle addition relative to diffusion.

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PDF-file: 27 pages; size: 3.3 Mbytes

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  • Journal Name: Journal of Crystal Growth, vol. 291, no. 2, June 1, 2006, pp. 461-467

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  • Report No.: UCRL-JRNL-219543
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 899111
  • Archival Resource Key: ark:/67531/metadc883193

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  • February 28, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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  • Dec. 7, 2016, 9:22 p.m.

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Zepeda-Ruiz, L A; Maiti, A; Gee, R; Gilmer, G H & Weeks, B. Size and habit evolution of PETN crystals - a lattice Monte Carlo study, article, February 28, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc883193/: accessed November 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.