Sublimation rate of molecular crystals - role of internal degrees of freedom

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It is a common practice to estimate site desorption rate from crystal surfaces with an Arrhenius expression of the form v{sub eff} exp(-{Delta}E/k{sub B}T), where {Delta}E is an activation barrier to desorb and v{sub eff} is an effective vibrational frequency {approx} 10{sup 12} sec{sup -1}. However, such a formula can lead to several to many orders of magnitude underestimation of sublimation rates in molecular crystals due to internal degrees of freedom. We carry out a quantitative comparison of two energetic molecular crystals with crystals of smaller entities like ice and Argon (solid) and uncover the errors involved as a function ... continued below

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Maiti, A; Zepeda-Ruiz, L A; Gee, R H & Burnham, A January 19, 2007.

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It is a common practice to estimate site desorption rate from crystal surfaces with an Arrhenius expression of the form v{sub eff} exp(-{Delta}E/k{sub B}T), where {Delta}E is an activation barrier to desorb and v{sub eff} is an effective vibrational frequency {approx} 10{sup 12} sec{sup -1}. However, such a formula can lead to several to many orders of magnitude underestimation of sublimation rates in molecular crystals due to internal degrees of freedom. We carry out a quantitative comparison of two energetic molecular crystals with crystals of smaller entities like ice and Argon (solid) and uncover the errors involved as a function of molecule size. In the process, we also develop a formal definition of v{sub eff} and an accurate working expression for equilibrium vapor pressure.

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PDF-file: 15 pages; size: 0.3 Mbytes

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  • Journal Name: Journal of Physical Chemistry B, vol. 111, N/A, November 30, 2007, pp. 14290; Journal Volume: 111

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  • Report No.: UCRL-JRNL-227406
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 940512
  • Archival Resource Key: ark:/67531/metadc895946

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  • January 19, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Dec. 2, 2016, 1:04 p.m.

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Maiti, A; Zepeda-Ruiz, L A; Gee, R H & Burnham, A. Sublimation rate of molecular crystals - role of internal degrees of freedom, article, January 19, 2007; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc895946/: accessed September 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.