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@ARTICLE{Fleitmann:904184,
      author       = {Fleitmann, Lorenz and Kleinekorte, Johanna and Leonhard,
                      Kai and Bardow, André},
      title        = {{COSMO}-sus{CAMPD}: {S}ustainable solvents from combining
                      computer-aided molecular and process design with predictive
                      life cycle assessment},
      journal      = {Chemical engineering science},
      volume       = {245},
      issn         = {0009-2509},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2021-05754},
      pages        = {116863 -},
      year         = {2021},
      abstract     = {Sustainable solvents are crucial for chemical processes and
                      can be tailored to applications by Computer-Aided Molecular
                      and Process Design (CAMPD). Recent CAMPD methods consider
                      not only economics but also environmental hazards and
                      impacts. However, holistic environmental assessment needs to
                      address the complete life cycle of solvents. Here, we
                      propose a CAMPD framework integrating Life Cycle Assessment
                      (LCA) of solvents from cradle-to-grave: COSMO-susCAMPD. The
                      framework builds on the COSMO-CAMPD method for predictive
                      design of solvents using COSMO-RS and pinch-based process
                      models. Cradle-to-grave LCA is enabled by combining
                      predictive LCA from cradle-to-gate using an artificial
                      neural network with gate-to-grave life cycle inventory data
                      from the process models. The framework is applied to design
                      solvents in a hybrid extraction-distillation process. The
                      results highlight the need for cradle-to-grave LCA as
                      objective function: Heuristics, economics, or cradle-to-gate
                      LCA lead to suboptimal solvent choices. COSMO-susCAMPD thus
                      enables the holistic environmental design of solvents using
                      cradle-to-grave LCA.},
      cin          = {IEK-10},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-10-20170217},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000702871400012},
      doi          = {10.1016/j.ces.2021.116863},
      url          = {https://juser.fz-juelich.de/record/904184},
}