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@ARTICLE{Verlinden:1015012,
      author       = {Verlinden, Bart and Van Hecke, Karen and Wilden, Andreas
                      and Modolo, Giuseppe and Binnemans, Koen and Cardinaels,
                      Thomas and Kowalski, Piotr M.},
      title        = {{F}irst-principles study of the radiolytic degradation of
                      diglycolamides},
      journal      = {Radiochimica acta},
      volume       = {111},
      number       = {10},
      issn         = {0033-8230},
      address      = {Berlin},
      publisher    = {˜Deœ Gruyter},
      reportid     = {FZJ-2023-03542},
      pages        = {741–750},
      year         = {2023},
      abstract     = {Understanding the degradation mechanisms of organic
                      compounds in an extreme radiolysis induced environment is
                      important for designing efficient organic extractants for
                      the separation of radionuclides from used nuclear fuel. In
                      this paper, we present an in-depth computational
                      chemistry-based molecular level analysis of the radiolytic
                      degradation of diglycolamides, with a focus on structural
                      and thermodynamic aspects of the process. The most
                      vulnerable parts of the organic ligands prone to attack and
                      degradation by radicals are identified via electronic
                      density and bond strength analysis. We identified the C–O
                      of the ether group as the weakest bond, which is further
                      weakened by methylation. A plausible degradation path
                      resulting from breaking the C–O bond by H radical attack
                      is obtained by computation of free energy of the process. To
                      investigate realistic reaction conditions, we accounted for
                      the impact of solvation effects on the thermodynamic
                      quantities, including solvation entropy effects. The
                      resulting degradation mechanism is consistent with
                      experimentally observed degradation products.},
      cin          = {IEK-6 / IEK-13},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1412 - Predisposal (POF4-141) / GENIORS - GEN IV Integrated
                      Oxide fuels recycling strategies (755171) / Atomistic
                      modeling of radionuclide-bearing materials for safe
                      management of high level nuclear waste.
                      $(jara0037_20191101)$ / ENENplus - Attract, Retain and
                      Develop New Nuclear Talents Beyond Academic Curricula
                      (755576)},
      pid          = {G:(DE-HGF)POF4-1412 / G:(EU-Grant)755171 /
                      $G:(DE-Juel1)jara0037_20191101$ / G:(EU-Grant)755576},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001066010000001},
      doi          = {10.1515/ract-2023-0176},
      url          = {https://juser.fz-juelich.de/record/1015012},
}