TY - JOUR A1 - Svaneborg, Carsten A1 - Karimi-Varzaneh, Hossein Ali A1 - Hojdis, Nils A1 - Fleck, Franz A1 - Everaers, Ralf T1 - Multiscale approach to equilibrating model polymer melts JF - Physical Review E N2 - 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. Y1 - 2016 U6 - http://dx.doi.org/10.1103/PhysRevE.94.032502 SN - 2470-0053 VL - 94 IS - 032502 PB - AIP Publishing CY - Melville, NY ER - TY - JOUR A1 - Prielmeier, Franz A1 - Lang, E. W. T1 - Multinuclear Spin-Lattice Relaxation Time Studies of Supercooled Aqueous LiCl-Solutions / E .W. Lang, F. X. Prielmeier JF - Berichte der Bunsen-Gesellschaft für Physikalische Chemie. 92 (1988) Y1 - 1988 SN - 0005-9021 SP - 717 ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent JF - Journal of Pharmaceutical and Biomedical Analysis N2 - 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. KW - NMR spectroscopy KW - Inorganic ions KW - Heparin KW - Standardization Y1 - 2022 SN - 0731-7085 U6 - http://dx.doi.org/10.1016/j.jpba.2021.114530 VL - 209 IS - Article number: 114530 PB - Elsevier ER - TY - PAT A1 - Lauth, Jakob A1 - Trübenbach, Peter A1 - Hagemeyer, Alfred T1 - 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 ... Y1 - 1999 N1 - Barcode: US005935898A ; Volltext über Datenbank: http://www.google.com/patents ; Falsche Namensansetzung in Datenbank: Gunter ... PB - [United States Patent and Trademark Office] CY - [Alexandria, VA] ER - TY - JOUR A1 - Mang, Thomas A1 - Haulena, Friedhelm T1 - Monodisperse latex particles with functional groups JF - 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 Kummerlöwe ...] Y1 - 1992 N1 - Dresdner Polymer Discussion <4, 1992, Gaußig> SP - 68 EP - 88 PB - Univ. CY - Dresden ER - TY - JOUR A1 - Meyer, Jan A1 - Hentschke, Reinhard A1 - Hager, Jonathan A1 - Hojdis, Nils A1 - Karimi-Varzaneh, Hossein Ali T1 - Molecular Simulation of Viscous Dissipation due to Cyclic Deformation of a Silica–Silica Contact in Filled Rubber JF - Macromolecules Y1 - 2017 U6 - http://dx.doi.org/10.1021/acs.macromol.7b00947 SN - 1520-5835 VL - 50 IS - 17 SP - 6679 EP - 6689 ER - TY - BOOK A1 - Lauth, Jakob A1 - Hoelderich, Wolfgang A1 - Wagenblast, Gerhard T1 - Molecular sieves containing azo dyes ; Internationale [Pantent]anmeldung WO93/17965 ; Veröffentlichungsdatum: 16.09.1993 / Anmelder: BASF AG Y1 - 1993 N1 - Volltext über Datenbank http://depatisnet.dpma.de/ PB - Weltorganisation für geistiges Eigentum, Internat. Büro CY - [Genf] ER - TY - PAT A1 - Lauth, Jakob A1 - Hoelderich, Wolfgang A1 - Wagenblast, Gerhard T1 - 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 ... Y1 - 1996 N1 - Barcode: US005573585A ; Volltext über Datenbank: http://www.google.com/patents PB - [United States Trademark and Patent Office] CY - [Alexandria, VA] ER - TY - JOUR A1 - Lauth, Jakob A1 - Hoelderich, W. A1 - Wagenblast, G. T1 - Molecular sieves containing azo dyes JF - Zeolites. 15 (1995), H. 2 Y1 - 1995 SN - 0144-2449 SP - 184 ER - TY - JOUR A1 - Hentschke, Reinhard A1 - Hager, Jonathan A1 - Hojdis, Nils T1 - Molecular Modeling Approach to the Prediction of Mechanical Properties of Silica-Reinforced Rubbers JF - Journal of Applied Polymer Science N2 - 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. KW - theory and modeling KW - supramolecular structures KW - rubber KW - mechanical properties KW - elastomers Y1 - 2014 U6 - http://dx.doi.org/10.1002/app.40806 SN - 1097-4628 VL - 131 IS - 18 SP - 1 EP - 9 PB - Wiley CY - New York, NY ER -