TY - JOUR
T1 - Electronic structure calculations of radical reactions for poly(methyl methacrylate) degradation
AU - Conforti, Patrick F.
AU - Garrison, Barbara J.
N1 - Funding Information:
This work was supported by the US Air Force Office of Scientific Research through the Multi-University Research Initiative and the National Science Foundation through the Information Technology Research program. The computer support was provided by the Academic Services and Emerging Technologies at Penn State University. We also appreciate the thoughtful discussions with Yaroslava Yingling, Mark Maroncelli, Chester Swalina and R. Srinivasan.
PY - 2005/5/2
Y1 - 2005/5/2
N2 - The hybrid CBS-QB3 electronic structure approach is used to calculate the reaction energetics for decomposition reactions of radicals formed from UV radiation of the polymer poly(methyl methacrylate) (PMMA). Relative to the photon created radical species, the decarboxylation reaction to form CO 2 is exothermic whereas the reaction to form CO is endothermic. For degradation of the polymer in low-Earth orbit (LEO) conditions, the synergy of the reaction with O(3P) atoms is considered. The addition of O atoms to all of the radicals is exothermic, leading in many cases to the formation of a stable molecule and another radical species.
AB - The hybrid CBS-QB3 electronic structure approach is used to calculate the reaction energetics for decomposition reactions of radicals formed from UV radiation of the polymer poly(methyl methacrylate) (PMMA). Relative to the photon created radical species, the decarboxylation reaction to form CO 2 is exothermic whereas the reaction to form CO is endothermic. For degradation of the polymer in low-Earth orbit (LEO) conditions, the synergy of the reaction with O(3P) atoms is considered. The addition of O atoms to all of the radicals is exothermic, leading in many cases to the formation of a stable molecule and another radical species.
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U2 - 10.1016/j.cplett.2005.02.124
DO - 10.1016/j.cplett.2005.02.124
M3 - Article
AN - SCOPUS:16644382485
SN - 0009-2614
VL - 406
SP - 294
EP - 299
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -