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Title: A coarse-grained model for PETN crystals

Abstract

Using the energetic material Pentaerythritol Tetranitrate (PETN) as a specific example of molecular crystal, we describe the development of a simple coarse-graining procedure by grouping several atoms or whole functional groups into single charge-neutral beads. As compared to fully atomistic calculations the coarse-grained model speeds up simulations by more than two orders of magnitude. Yet, by adjusting only two parameters in the coarse-grained interaction, the model accurately predicts the lattice constants, sublimation energy, pressure-volume curve up to P=10 GPa, and energetically the most stable facets. Computed surface and desorption energies, bulk modulus, and equilibrium morphology are reported as well.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
902286
Report Number(s):
UCRL-JRNL-219077
Journal ID: ISSN 0003-6951; APPLAB; TRN: US200717%%235
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters, vol. 89, N/A, July 14, 2006, pp. 021919; Journal Volume: 89
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; DESORPTION; FUNCTIONALS; MOLECULAR CRYSTALS; MORPHOLOGY; PETN; SUBLIMATION

Citation Formats

Gee, R, Wu, C, and Maiti, A. A coarse-grained model for PETN crystals. United States: N. p., 2006. Web.
Gee, R, Wu, C, & Maiti, A. A coarse-grained model for PETN crystals. United States.
Gee, R, Wu, C, and Maiti, A. Fri . "A coarse-grained model for PETN crystals". United States. doi:. https://www.osti.gov/servlets/purl/902286.
@article{osti_902286,
title = {A coarse-grained model for PETN crystals},
author = {Gee, R and Wu, C and Maiti, A},
abstractNote = {Using the energetic material Pentaerythritol Tetranitrate (PETN) as a specific example of molecular crystal, we describe the development of a simple coarse-graining procedure by grouping several atoms or whole functional groups into single charge-neutral beads. As compared to fully atomistic calculations the coarse-grained model speeds up simulations by more than two orders of magnitude. Yet, by adjusting only two parameters in the coarse-grained interaction, the model accurately predicts the lattice constants, sublimation energy, pressure-volume curve up to P=10 GPa, and energetically the most stable facets. Computed surface and desorption energies, bulk modulus, and equilibrium morphology are reported as well.},
doi = {},
journal = {Applied Physics Letters, vol. 89, N/A, July 14, 2006, pp. 021919},
number = ,
volume = 89,
place = {United States},
year = {Fri Feb 10 00:00:00 EST 2006},
month = {Fri Feb 10 00:00:00 EST 2006}
}