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@PHDTHESIS{Marks:850162,
      author       = {Marks, Caroline},
      othercontributors = {Mitsos, Alexander and Hallett, Jason},
      title        = {{M}ulti-scale analysis of liquid-based pretreatment in
                      lignocellulosic biorefineries},
      volume       = {21 (2022)},
      school       = {Rheinisch-Westfälische Technische Hochschule Aachen},
      type         = {Dissertation},
      address      = {Aachen},
      publisher    = {RWTH Aachen University},
      reportid     = {RWTH-2022-07297},
      series       = {Aachener Verfahrenstechnik series AVT.SVT - Process systems
                      engineering},
      pages        = {1 Online-Ressource : Illustrationen, Diagramme},
      year         = {2021},
      note         = {Veröffentlicht auf dem Publikationsserver der RWTH Aachen
                      University 2022; Dissertation, Rheinisch-Westfälische
                      Technische Hochschule Aachen, 2021},
      abstract     = {To reduce CO2 emissions, fossil-carbon-based fuels and
                      chemicals can alternatively be produced from renewable
                      carbon sources such as lignocellulosic biomass. The material
                      conversion of biomass requires a pretreatment to cleave the
                      composite-like structure of biomass, often followed by
                      enzymatic hydrolysis to make sugars available for further
                      processing. However, the mechanisms of liquid-based
                      pretreatment concepts are not yet completely understood.
                      Especially the role of the various mixtures of solvents and
                      ions that are applied as pretreatment liquids remains
                      unclear in many cases. In this thesis, pretreatment of
                      biomass is investigated on multiple scales: from the
                      molecular scale with interactions between components of
                      pretreatment liquids to the process level with the influence
                      of sugar yield on the production pathway performance of
                      biofuels. In combination with enzymatic hydrolysis, the
                      ionic liquid 1-ethyl-3-methylimidazolium acetate (EMIMAc)
                      effectively pretreats and disintegrates beech wood, but
                      sugar yields decrease with increasing water content in
                      EMIMAc. In this work, molecular interactions between EMIMAc
                      and water are characterized using low-field NMR spectroscopy
                      and deuterated solvents. Model-based evaluation of the
                      observed hydrogen-deuterium exchange allows for the
                      determination of the underlying kinetics.
                      Composition-dependent changes of exchange kinetics imply
                      that strongly associated ion networks remain active down to
                      30 mol $\%$ EMIMAc. Hence, this investigation presents a
                      first step towards the understanding of the effect of water
                      in mixtures of EMIMAc. Analogously to EMIMAc pretreatment,
                      acetic acid-based acetosolv pretreatment can effectively
                      disintegrate beech wood, albeit with lower sugar yields. The
                      experiments conducted for this thesis reveal that
                      pretreatment phenomena such as the newly defined degree of
                      disintegration and the non-recovered fraction of wood after
                      pretreatment are not only interdependent but also relate to
                      the type and concentration of catalyst acid in the
                      pretreatment liquid. Furthermore, disintegration and
                      non-recovered fraction correlate with the composition of
                      pretreated biomass. Unlike with EMIMAc pretreatment, the
                      presence of water in acetosolv pretreatment liquids
                      facilitates both disintegration and delignification. To
                      evaluate the influence of the effectiveness of both
                      pretreatment and hydrolysis on the production pathway
                      performance of two biofuels, carbon loss and fuel cost are
                      estimated with reaction network flux analysis. The analysis
                      of changing biomass composition in combination with
                      pretreatment-specific fractionation effectiveness and sugar
                      yield after hydrolysis shows that fuel cost and carbon loss
                      correlate reciprocally. Below a threshold of 40 wt $\%$
                      sugars from wood, fuel costs increase strongly. Hence, this
                      value describes the minimal viable sugar yield of biomass
                      pretreatment.},
      cin          = {416710},
      ddc          = {620},
      cid          = {$I:(DE-82)416710_20140620$},
      pnm          = {DFG project 390919832 - EXC 2186: Das Fuel Science Center
                      – Adaptive Umwandlungssysteme für erneuerbare Energie-
                      und Kohlenstoffquellen (390919832)},
      pid          = {G:(GEPRIS)390919832},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      doi          = {10.18154/RWTH-2022-07297},
      url          = {https://publications.rwth-aachen.de/record/850162},
}