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@PHDTHESIS{Bronneberg:51572,
      author       = {Bronneberg, Rob},
      othercontributors = {Pfennig, Andreas},
      title        = {{MOQUAC}, a new expression for the excess {G}ibbs free
                      energy based on molecular orientations},
      address      = {Aachen},
      publisher    = {Publikationsserver der RWTH Aachen University},
      reportid     = {RWTH-CONV-113852},
      pages        = {IX, 123 S. : graph. Darst.},
      year         = {2012},
      note         = {Zsfassung in dt. und engl. Sprache; Aachen, Techn.
                      Hochsch., Diss., 2012},
      abstract     = {The three-dimensional structure of molecules determines if
                      effects like steric hindrance or multiple contact points
                      upon a molecular contact occur. These effects are especially
                      important for molecules with several strongly interacting
                      functional groups, since contacts between such groups have a
                      strong influence on the behavior of liquid systems. The
                      three-dimensional structure of molecules also needs to be
                      considered if stereoisomers are to be distinguished.
                      Bio-based molecules often have several strongly interacting
                      functional groups and show enantiomerism. Because of the
                      gradual shift towards greater use of renewable resources in
                      the chemical industry, the consideration of the molecular
                      geometry in GE-models will become increasingly important.
                      However, for all state-of-the-art GE-models, assumptions are
                      made that lead to the loss of information about the
                      three-dimensional molecular structure. Therefore, in this
                      work a new model is derived that does not need such
                      assumptions. The new model MOQUAC described in this thesis
                      is based on a quasi-chemical approach. For this model the
                      orientation of molecules upon a molecular contact is
                      considered, which enables consideration of the
                      three-dimensional structure of molecules. By comparison to
                      results from lattice simulations, it is shown that MOQUAC
                      can describe systems with coupled interactions.
                      Additionally, a model to predictively describe the
                      interaction energy between real molecules as a function of
                      their orientation is derived. It is shown that MOQUAC can be
                      used together with this interaction-energy model to predict
                      the behavior of systems of real components. In addition to a
                      new expression for the residual contribution to the Gibbs
                      energy, MOQUAC consists of a physically-founded improvement
                      of the UNIQUAC combinatorial term. For the combinatorial
                      contribution, a standard segment is used to determine the
                      structural parameters r and q. It is generally assumed that
                      the choice of the standard segment and the influence of the
                      absolute value of q are negligible. The standard segment
                      area, however, does not cancel out in the model equation and
                      is therefore a model parameter. The improvement of the
                      combinatorial term consists of a fit of the size of the
                      standard segment to carefully selected experimental data. It
                      is shown that the new standard segment significantly
                      improves the performance of the UNIQUAC combinatorial term
                      and that the physically founded improved model performs at
                      least as well as empirical modifications of the original
                      term.},
      keywords     = {Statistische Thermodynamik (SWD) / Dimension 3 (SWD) /
                      Gibbs-Energie (SWD) / Aktivitätskoeffizient (SWD) /
                      Molekülstruktur (SWD) / Entropie (SWD) / Enantiomere (SWD)},
      cin          = {416310},
      ddc          = {620},
      cid          = {$I:(DE-82)416310_20140620$},
      shelfmark    = {VN 7207},
      typ          = {PUB:(DE-HGF)11},
      urn          = {urn:nbn:de:hbz:82-opus-42775},
      url          = {https://publications.rwth-aachen.de/record/51572},
}