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@ARTICLE{Schemme:877730,
      author       = {Schemme, Steffen and Meschede, Sven and Köller, Maximilian
                      and Samsun, Remzi Can and Peters, Ralf and Stolten, Detlef},
      title        = {{P}roperty {D}ata {E}stimation for {H}emiformals,
                      {M}ethylene {G}lycols and {P}olyoxymethylene {D}imethyl
                      {E}thers and {P}rocess {O}ptimization in {F}ormaldehyde
                      {S}ynthesis},
      journal      = {Energies},
      volume       = {13},
      number       = {13},
      issn         = {1996-1073},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2020-02428},
      pages        = {3401 -},
      year         = {2020},
      abstract     = {Polyoxymethylene dimethyl ethers (OMEn) are frequently
                      discussed as alternative diesel fuels, with various
                      synthesis routes considered. OME3–5 syntheses demand
                      significant amounts of thermal energy due to the complex
                      separation processes that they entail. Therefore, innovative
                      process designs are needed. An important tool for the
                      development of new processes is process simulation software.
                      To ensure sound process simulations, reliable
                      physico-chemical models and component property data are
                      necessary. Herein we present the implementation of a
                      state-of-the-art thermodynamic model to describe the
                      component systems of formaldehyde-water and
                      formaldehyde-methanol using Microsoft® Excel (2010,
                      Microsoft Corp, Redmond, WA, USA) and Aspen Plus®, (V8.8,
                      Aspen Tech, Bedford, MA, U.S.) determine the deviation
                      between the calculated results and experimental literature
                      data, and minimize the deviation by means of parameter
                      fitting. To improve the accuracy of the estimation of the
                      missing property data of hemiformals and methylene glycols
                      formed from formaldehyde using group contribution methods,
                      the normal boiling points were estimated based on molecular
                      analogies. The boiling points of OME6-10 are determined
                      through parameter regression in accordance with the vapor
                      pressure equation. As an application example, an
                      optimization of the product separation of the
                      state-of-the-art formaldehyde synthesis is presented that
                      helps decrease the losses of methanol and formaldehyde in
                      flue gas and wastewater.},
      cin          = {IEK-14},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IEK-14-20191129},
      pnm          = {135 - Fuel Cells (POF3-135)},
      pid          = {G:(DE-HGF)POF3-135},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000554957900001},
      doi          = {10.3390/en13133401},
      url          = {https://juser.fz-juelich.de/record/877730},
}