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@INPROCEEDINGS{Gertig:877625,
      author       = {Gertig, Christoph and Leonhard, Kai and Bardow, André},
      title        = {{I}ntegrated {D}esign of {S}olvents and {P}rocesses based
                      on {R}eaction {K}inetics from {Q}uantum {C}hemical
                      {P}rediction {M}ethods},
      volume       = {46},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2020-02340},
      series       = {Computer Aided Chemical Engineering},
      pages        = {415 - 420},
      year         = {2019},
      abstract     = {The choice of the employed solvent often strongly
                      influences the performance of chemical processes. To obtain
                      optimal process designs, we propose a method for the
                      integrated in silico design of solvents and reaction-based
                      processes. The search space of possible solvent molecules is
                      explored by a genetic optimization algorithm which is
                      directly linked to gradient-based process optimization.
                      Thereby, the process performance of the designed solventis
                      evaluated. While most approaches for such integrated design
                      problems are based on group contribution methods and limited
                      to equilibrium properties, we here propose a quantum
                      mechanics-based approach to capture reaction kinetics. The
                      integrated design method is successfully applied to the
                      design of solvent and process for a carbamate cleavage
                      reaction. The presented method allows for efficient design
                      of a large number of promising solvents within the
                      integrated reaction solvent and process design.},
      month         = {Jun},
      date          = {2019-06-16},
      organization  = {29th European Symposium on Computer
                       Aided Process Engineering, Eindhoven
                       (The Netherlands), 16 Jun 2019 - 19 Jun
                       2019},
      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)8 / PUB:(DE-HGF)7},
      UT           = {WOS:000495447200070},
      doi          = {10.1016/B978-0-12-818634-3.50070-9},
      url          = {https://juser.fz-juelich.de/record/877625},
}