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@ARTICLE{Scheffczyk:877636,
      author       = {Scheffczyk, J. and Schäfer, P. and Fleitmann, L. and
                      Thien, J. and Redepenning, C. and Leonhard, K. and
                      Marquardt, W. and Bardow, André},
      title        = {{COSMO}-{CAMPD}: a framework for integrated design of
                      molecules and processes based on {COSMO}-{RS}},
      journal      = {Molecular systems design $\&$ engineering},
      volume       = {3},
      number       = {4},
      issn         = {2058-9689},
      address      = {Cambridge},
      publisher    = {Royal Society of Chemistry},
      reportid     = {FZJ-2020-02351},
      pages        = {645 - 657},
      year         = {2018},
      abstract     = {Molecules are often the key for energetically and
                      economically efficient processes and thus need to be
                      carefully selected. The simultaneous optimization of
                      molecules and processes is addressed by computer-aided
                      molecular and process design (CAMPD). Thereby, the design
                      problem captures directly the complex interaction of
                      molecules and processes. The success of CAMPD strongly
                      relies on the available model to predict the molecular
                      properties. Typically, simplified thermodynamic prediction
                      methods such as group contribution (GC) methods are used. GC
                      methods assume the additivity of functional groups and
                      require interaction parameters determined in experiments
                      which limits the molecular design space. In this work, we
                      overcome these limitations by presenting COSMO-CAMPD, a
                      framework for integrated design of molecules and processes
                      based on COSMO-RS. COSMO-RS employs quantum-mechanics
                      (QM)-based thermodynamic property predictions and thus does
                      not rely on experimental data or group additivity. We embed
                      the COSMO-RS predictions in an efficient QM calculation
                      strategy using two COSMO-RS accuracy levels. This strategy
                      reduces computational cost to less than 1 minute per
                      molecule. Designed molecules are evaluated at the process
                      level using highly efficient and thermodynamically accurate
                      pinch-based process models. With the results from
                      pinch-based process models, rigorous process flowsheet
                      simulations are initialized and easily converged in a
                      subsequent refinement step using Aspen Plus. We apply the
                      COSMO-CAMPD framework to a case study for solvent design in
                      a hybrid extraction–distillation process for the bio-based
                      platform chemical γ-valerolactone. COSMO-CAMPD successfully
                      designs molecules as solvents for an optimized process which
                      reduces the energy demand by $63\%$ in comparison to
                      published literature solvents. The predictions of
                      COSMO-CAMPD are challenged by liquid–liquid equilibrium
                      experiments for the top designed commercially available
                      solvents 2-methylfuran and toluene. For the most promising
                      commercially available solvent with practical relevance,
                      2-methylfuran, the experiments lead to $50\%$ reduction in
                      process energy demand compared to the benchmark solvent
                      n-butyl acetate corresponding well to the reduction of
                      $47\%$ predicted by COSMO-CAMPD. The experimental validation
                      highlights the practical value of COSMO-CAMPD.},
      cin          = {IEK-10},
      ddc          = {570},
      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:000441582300007},
      doi          = {10.1039/C7ME00125H},
      url          = {https://juser.fz-juelich.de/record/877636},
}