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Title: Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate

Abstract

Using classical molecular dynamics simulations, we investigate the diffusion mechanisms of admolecules on the (110) surface of molecular crystal pentaerythritol tetranitrate. Our results show that (1) admolecules are stable at off lattice sites, (2) admolecules diffuse along close-packed [1{bar 1}1] and [{bar 1}11] directions, and (3) admolecules detach from the surface at 350K and above. Based on the number of diffusion jumps as a function of temperature, we estimate the jump frequency to be v=1.14 x 10{sup 12} e{sup -0.08eV/kT} per second.

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
946933
Report Number(s):
UCRL-JRNL-227501
Journal ID: ISSN 0003-6951; APPLAB; TRN: US200904%%337
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters, vol. 90, no. 10, March 5, 2007, pp. 101906; Journal Volume: 90; Journal Issue: 10
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUMM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIFFUSION; MOLECULAR CRYSTALS; PETN

Citation Formats

Wang, J, Golfinopoulos, T, Gee, R H, and Huang, H. Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate. United States: N. p., 2007. Web. doi:10.1063/1.2709955.
Wang, J, Golfinopoulos, T, Gee, R H, & Huang, H. Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate. United States. doi:10.1063/1.2709955.
Wang, J, Golfinopoulos, T, Gee, R H, and Huang, H. Thu . "Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate". United States. doi:10.1063/1.2709955. https://www.osti.gov/servlets/purl/946933.
@article{osti_946933,
title = {Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate},
author = {Wang, J and Golfinopoulos, T and Gee, R H and Huang, H},
abstractNote = {Using classical molecular dynamics simulations, we investigate the diffusion mechanisms of admolecules on the (110) surface of molecular crystal pentaerythritol tetranitrate. Our results show that (1) admolecules are stable at off lattice sites, (2) admolecules diffuse along close-packed [1{bar 1}1] and [{bar 1}11] directions, and (3) admolecules detach from the surface at 350K and above. Based on the number of diffusion jumps as a function of temperature, we estimate the jump frequency to be v=1.14 x 10{sup 12} e{sup -0.08eV/kT} per second.},
doi = {10.1063/1.2709955},
journal = {Applied Physics Letters, vol. 90, no. 10, March 5, 2007, pp. 101906},
number = 10,
volume = 90,
place = {United States},
year = {Thu Jan 25 00:00:00 EST 2007},
month = {Thu Jan 25 00:00:00 EST 2007}
}