@article{SvaneborgKarimiVarzanehHojdisetal.2016,
  author    = {Svaneborg, Carsten and Karimi-Varzaneh, Hossein Ali and Hojdis, Nils and Fleck, Franz and Everaers, Ralf},
  title     = {Multiscale approach to equilibrating model polymer melts},
  series = {Physical Review E},
  volume    = {94},
  journal   = {Physical Review E},
  number    = {032502},
  publisher = {AIP Publishing},
  address   = {Melville, NY},
  issn      = {2470-0053},
  doi       = {10.1103/PhysRevE.94.032502},
  year      = {2016},
  abstract  = {We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed to be computationally effective at each scale. Density fluctuations in the melt structure above the tube scale are minimized through a Monte Carlo simulated annealing of a lattice polymer model. Subsequently the melt structure below the tube scale is equilibrated via the Rouse dynamics of a force-capped Kremer-Grest model that allows chains to partially interpenetrate. Finally the Kremer-Grest force field is introduced to freeze the topological state and enforce correct monomer packing. We generate 15 melts of 500 chains of 10.000 beads for varying chain stiffness as well as a number of melts with 1.000 chains of 15.000 monomers. To validate the equilibration process we study the time evolution of bulk, collective, and single-chain observables at the monomeric, mesoscopic, and macroscopic length scales. Extension of the present method to longer, branched, or polydisperse chains, and/or larger system sizes is straightforward.},
  language  = {en}
}
@article{PrielmeierLang1988,
  author    = {Prielmeier, Franz and Lang, E. W.},
  title     = {Multinuclear Spin-Lattice Relaxation Time Studies of Supercooled Aqueous LiCl-Solutions / E .W. Lang, F. X. Prielmeier},
  series = {Berichte der Bunsen-Gesellschaft f{\"u}r Physikalische Chemie. 92 (1988)},
  journal   = {Berichte der Bunsen-Gesellschaft f{\"u}r Physikalische Chemie. 92 (1988)},
  isbn      = {0005-9021},
  pages     = {717},
  year      = {1988},
  language  = {en}
}
@article{MonakhovaDiehl2022,
  author    = {Monakhova, Yulia and Diehl, Bernd W.K.},
  title     = {Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent},
  series = {Journal of Pharmaceutical and Biomedical Analysis},
  volume    = {209},
  journal   = {Journal of Pharmaceutical and Biomedical Analysis},
  number    = {Article number: 114530},
  publisher = {Elsevier},
  isbn      = {0731-7085},
  doi       = {10.1016/j.jpba.2021.114530},
  year      = {2022},
  abstract  = {NMR standardization approach that uses the 2H integral of deuterated solvent for quantitative multinuclear analysis of pharmaceuticals is described. As a proof of principle, the existing NMR procedure for the analysis of heparin products according to US Pharmacopeia monograph is extended to the determination of Na+ and Cl- content in this matrix. Quantification is performed based on the ratio of a 23Na (35Cl) NMR integral and 2H NMR signal of deuterated solvent, D2O, acquired using the specific spectrometer hardware. As an alternative, the possibility of 133Cs standardization using the addition of Cs2CO3 stock solution is shown. Validation characteristics (linearity, repeatability, sensitivity) are evaluated. A holistic NMR profiling of heparin products can now also be used for the quantitative determination of inorganic compounds in a single analytical run using a single sample. In general, the new standardization methodology provides an appealing alternative for the NMR screening of inorganic and organic components in pharmaceutical products.},
  language  = {en}
}
@misc{LauthTruebenbachHagemeyer1999,
  author    = {Lauth, Jakob and Tr{\"u}benbach, Peter and Hagemeyer, Alfred},
  title     = {Monomodal and polymodal catalyst supports and catalysts having narrow pore size distributions and their production : United States Patent ; patent number 5,935,898 ; date of patent: Aug. 10, 1999 / assignee: BASF Aktiengesellschaft. Inventors: Peter Trubenbach ; Alfred Hagemeyer ; Gunter Lauth ...},
  publisher = {[United States Patent and Trademark Office]},
  address   = {[Alexandria, VA]},
  pages     = {27 S. : graph. Darst.},
  year      = {1999},
  language  = {en}
}
@article{MangHaulena1992,
  author    = {Mang, Thomas and Haulena, Friedhelm},
  title     = {Monodisperse latex particles with functional groups},
  series = {Modification of polymers : 4th Dresden Polymer Discussion ; September 22 to 25, 1992 at Gaussig / Dresden University of Technology, Department of Macromolecular Chemistry and Textile Chemistry; Institute of Polymer Technology Dresden. [Organizers: Claudia Kummerl{\"o}we ...]},
  journal   = {Modification of polymers : 4th Dresden Polymer Discussion ; September 22 to 25, 1992 at Gaussig / Dresden University of Technology, Department of Macromolecular Chemistry and Textile Chemistry; Institute of Polymer Technology Dresden. [Organizers: Claudia Kummerl{\"o}we ...]},
  publisher = {Univ.},
  address   = {Dresden},
  pages     = {68 -- 88},
  year      = {1992},
  language  = {en}
}
@article{MeyerHentschkeHageretal.2017,
  author    = {Meyer, Jan and Hentschke, Reinhard and Hager, Jonathan and Hojdis, Nils and Karimi-Varzaneh, Hossein Ali},
  title     = {Molecular Simulation of Viscous Dissipation due to Cyclic Deformation of a Silica-Silica Contact in Filled Rubber},
  series = {Macromolecules},
  volume    = {50},
  journal   = {Macromolecules},
  number    = {17},
  issn      = {1520-5835},
  doi       = {10.1021/acs.macromol.7b00947},
  pages     = {6679 -- 6689},
  year      = {2017},
  language  = {en}
}
@book{LauthHoelderichWagenblast1993,
  author    = {Lauth, Jakob and Hoelderich, Wolfgang and Wagenblast, Gerhard},
  title     = {Molecular sieves containing azo dyes ; Internationale [Pantent]anmeldung WO93/17965 ; Ver{\"o}ffentlichungsdatum: 16.09.1993 / Anmelder: BASF AG},
  publisher = {Weltorganisation f{\"u}r geistiges Eigentum, Internat. B{\"u}ro},
  address   = {[Genf]},
  pages     = {45 S.},
  year      = {1993},
  language  = {en}
}
@misc{LauthHoelderichWagenblast1996,
  author    = {Lauth, Jakob and Hoelderich, Wolfgang and Wagenblast, Gerhard},
  title     = {Molecular sieves containing azo dyes : United States Patent ; patent number 5,573,585 ; date of patent: Nov. 12, 1996 / assignee: Wolfgang Hoelderich. Inventors: Guenter Lauth ; Wolfgang Hoelderich ; Gerhard Wagenblast ...},
  publisher = {[United States Trademark and Patent Office]},
  address   = {[Alexandria, VA]},
  pages     = {15 S. : graph. Darst.},
  year      = {1996},
  language  = {en}
}
@article{LauthHoelderichWagenblast1995,
  author    = {Lauth, Jakob and Hoelderich, W. and Wagenblast, G.},
  title     = {Molecular sieves containing azo dyes},
  series = {Zeolites. 15 (1995), H. 2},
  journal   = {Zeolites. 15 (1995), H. 2},
  isbn      = {0144-2449},
  pages     = {184},
  year      = {1995},
  language  = {en}
}
@article{HentschkeHagerHojdis2014,
  author    = {Hentschke, Reinhard and Hager, Jonathan and Hojdis, Nils},
  title     = {Molecular Modeling Approach to the Prediction of Mechanical Properties of Silica-Reinforced Rubbers},
  series = {Journal of Applied Polymer Science},
  volume    = {131},
  journal   = {Journal of Applied Polymer Science},
  number    = {18},
  publisher = {Wiley},
  address   = {New York, NY},
  issn      = {1097-4628},
  doi       = {10.1002/app.40806},
  pages     = {1 -- 9},
  year      = {2014},
  abstract  = {Recently, we have suggested a nanomechanical model for dissipative loss in filled elastomer networks in the context of the Payne effect. The mechanism is based on a total interfiller particle force exhibiting an intermittent loop, due to the combination of short-range repulsion and dispersion forces with a long-range elastic attraction. The sum of these forces leads, under external strain, to a spontaneous instability of "bonds" between the aggregates in a filler network and attendant energy dissipation. Here, we use molecular dynamics simulations to obtain chemically realistic forces between surface modified silica particles. The latter are combined with the above model to estimate the loss modulus and the low strain storage modulus in elastomers containing the aforementioned filler-compatibilizer systems. The model is compared to experimental dynamic moduli of silica filled rubbers. We find good agreement between the model predictions and the experiments as function of the compatibilizer's molecular structure and its bulk concentration.},
  language  = {en}
}