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@ARTICLE{Schilling:889917,
      author       = {Schilling, Johannes and Horend, Christian and Bardow,
                      André},
      title        = {{I}ntegrating superstructure‐based design of molecules,
                      processes, and flowsheets},
      journal      = {AIChE journal},
      volume       = {66},
      number       = {5},
      issn         = {1547-5905},
      address      = {Hoboken, NJ},
      publisher    = {Wiley},
      reportid     = {FZJ-2021-00525},
      pages        = {e16903},
      year         = {2020},
      abstract     = {The key to many chemical and energy conversion processes is
                      the choice of the right molecule, for example, used as
                      working fluid. However, the choice of the molecule is
                      inherently coupled to the choice of the right process
                      flowsheet. In this work, we integrate superstructure‐based
                      flowsheet design into the design of processes and molecules.
                      The thermodynamic properties of the molecule are modeled by
                      the PC‐SAFT equation of state. Computer‐aided molecular
                      design enables considering the molecular structure as degree
                      of freedom in the process optimization. To consider the
                      process flowsheet as additional degree of freedom, a
                      superstructure of the process is used. The method results in
                      the optimal molecule, process, and flowsheet. We demonstrate
                      the method for the design of an organic Rankine cycle
                      considering flowsheet options for regeneration, reheating,
                      and turbine bleeding. The presented method provides a
                      user‐friendly tool to solve the integrated design problem
                      of processes, molecules, and process flowsheets.},
      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:000507411400001},
      doi          = {10.1002/aic.16903},
      url          = {https://juser.fz-juelich.de/record/889917},
}