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@ARTICLE{Dahmen:826307,
      author       = {Dahmen, Manuel and Marquardt, Wolfgang},
      title        = {{M}odel-{B}ased {D}esign of {T}ailor-{M}ade {B}iofuels},
      journal      = {Energy $\&$ fuels},
      volume       = {30},
      number       = {2},
      issn         = {0887-0624},
      address      = {Columbus, Ohio},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2017-00540},
      pages        = {1109–1134},
      year         = {2016},
      abstract     = {Oxygenates derived through the selective catalytic
                      refunctionalization of carbohydrates of lignocellulosic
                      biomass can be tailored to exhibit desired physicochemical
                      fuel properties that unlock the full potential of advanced
                      internal combustion engines. Considering the fuel’s
                      molecular structure to be a design degree of freedom, we
                      present a framework for model-based fuel design that is
                      envisioned to guide experimental investigation toward the
                      most promising molecular entities. Following a
                      generate-and-test approach to computer-aided molecular
                      design, a novel rule-based generator of molecular structures
                      is introduced to refunctionalize and join molecular graphs
                      of predefined biobased intermediates in an attempt to
                      resemble carbon- and energy-efficient biofuel synthesis.
                      Computational property prediction is employed to virtually
                      screen the generated structures with regard to key
                      physicochemical fuel properties, e.g., the derived cetane
                      number or fuel volatility. Two case studies are dedicated to
                      the identification of biofuel components for use in (i)
                      spark-ignition and (ii) compression-ignition engines.},
      cin          = {VS-V},
      ddc          = {620},
      cid          = {I:(DE-Juel1)VS-V-20090406},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000370679000041},
      doi          = {10.1021/acs.energyfuels.5b02674},
      url          = {https://juser.fz-juelich.de/record/826307},
}