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@ARTICLE{Kerscher:890002,
      author       = {Kerscher, Manuel and Klein, Tobias and Schulz, Peter S. and
                      Veroutis, Emmanouil and Dürr, Stefan and Preuster, Patrick
                      and Koller, Thomas M. and Rausch, Michael H. and Economou,
                      Ioannis G. and Wasserscheid, Peter and Fröba, Andreas P.},
      title        = {{T}hermophysical properties of diphenylmethane and
                      dicyclohexylmethane as a reference liquid organic hydrogen
                      carrier system from experiments and molecular simulations},
      journal      = {International journal of hydrogen energy},
      volume       = {45},
      number       = {53},
      issn         = {0360-3199},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2021-00596},
      pages        = {28903 - 28919},
      year         = {2020},
      abstract     = {This work contributes to the characterization of the liquid
                      organic hydrogen carrier (LOHC) system
                      diphenylmethane/dicyclohexylmethane by the experimental
                      determination and molecular simulation of the thermophysical
                      properties of the dehydrogenated and fully hydrogenated
                      compounds in a process-relevant temperature range of up to
                      623 K. Liquid density, liquid viscosity, surface tension and
                      liquid self-diffusion coefficient data measured by
                      vibrating-tube densimeters, surface light scattering,
                      rotational viscometry and NMR spectroscopy are correlated
                      and compared with available literature data which are mostly
                      restricted to temperatures below 473 K. Furthermore, it is
                      demonstrated that an L-OPLS force field (FF) modified in the
                      present study outperforms commonly used FFs from literature
                      in predicting the thermophysical properties of both
                      substances by equilibrium molecular dynamics simulations.},
      cin          = {IEK-9 / IEK-11},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IEK-9-20110218 / I:(DE-Juel1)IEK-11-20140314},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000579568300058},
      doi          = {10.1016/j.ijhydene.2020.07.261},
      url          = {https://juser.fz-juelich.de/record/890002},
}