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@ARTICLE{Gertig:889913,
      author       = {Gertig, Christoph and Fleitmann, Lorenz and Schilling,
                      Johannes and Leonhard, Kai and Bardow, André},
      title        = {{R}x‐{COSMO}‐{CAMPD}: {E}nhancing {R}eactions by
                      {I}ntegrated {C}omputer‐{A}ided {D}esign of {S}olvents and
                      {P}rocesses based on {Q}uantum {C}hemistry},
      journal      = {Chemie - Ingenieur - Technik},
      volume       = {92},
      number       = {10},
      issn         = {1522-2640},
      address      = {Weinheim},
      publisher    = {Wiley-VCH Verl.},
      reportid     = {FZJ-2021-00521},
      pages        = {1489 - 1500},
      year         = {2020},
      abstract     = {Solvents strongly affect reaction‐based chemical
                      processes. Process design, therefore, needs to integrate
                      solvent design. For this purpose, the integrated
                      computer‐aided molecular and process design (CAMPD) method
                      Rx‐COSMO‐CAMPD is proposed. It employs a hybrid
                      optimization scheme combining a genetic algorithm to explore
                      the molecular design space with gradient‐based
                      optimization of the process. To overcome limitations of
                      molecular design based on group‐contribution methods,
                      reaction kinetics and thermodynamic properties are predicted
                      using advanced quantum‐chemical methods.
                      Rx‐COSMO‐CAMPD is demonstrated in a case study of a
                      carbamate‐cleavage process where promising solvents are
                      designed efficiently. The results show that the integrated
                      solvent and process design with Rx‐COSMO‐CAMPD
                      outperforms computer‐aided molecular design without
                      process optimization in the identification of solvents that
                      enable optimal process performance.},
      cin          = {IEK-10},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-10-20170217},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000567695400001},
      doi          = {10.1002/cite.202000112},
      url          = {https://juser.fz-juelich.de/record/889913},
}