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21.
Farshad Motamedi Ulrich Jonas Andreas Greiner Hans-Werner Schmidt 《Liquid crystals》2013,40(4):959-970
Abstract Fibres were prepared from the nematic melt of poly(2,2′-dimethyl-4,4′-biphenylene phenylterephthalate). The phenyl substitution in the terephthalic acid moiety in combination with the non-coplanar biphenyl moiety prevent crystallization of this thermotropic polyester. Oriented fibres were prepared by two different methods. Similarly to other thermotropic liquid crystal polymer fibres, chain orientation can be achieved by an elongational flow in a down draw process. This polyester also allows tensile deformation of the spun fibres around the glass transition temperature. In both routes similar degrees of orientation and mechanical properties were obtained. Tensile moduli in the order of 40–45 GPa and tensile strengths up to 550–650 MPa were obtained. The orientation function values were determined to be in the order of 0·8–0·9. A comparison with other unsubstituted thermotropic liquid crystal polyesters at the same level of orientation revealed that the moduli are the same, although the substituents increase the chain diameter. This result may be attributed to an increase of the apparent shear modulus due to an interlocking mechanism of the rigid lateral substituents. 相似文献
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Dávid Illés Nagy Alajos Grün Krisztina Lévay Sándor Garadnay István Greiner 《合成通讯》2018,48(6):663-671
The reaction of 1H-imidazol-1-ylacetic acid and two equivalents of phosphorus trichloride/phosphorous acid at 75?°C in sulfolane, or in the presence of catalytic amounts of [bmim][BF4] afforded zoledronic acid in yields up to 75%. The joint use of the ionic liquid additive and sulfolane as the solvent was synergetic affording highly valuable zoledronic acid in a record yield of 93%. 相似文献
24.
Mikhail N. Feofanov Boris A. Lozhkin Maksim V. Anokhin Alexey D. Averin Irina P. Beletskaya 《Mendeleev Communications》2018,28(4):429-430
Magnesium iodide-catalyzed addition of electron-rich (het)arenes to ethyl glyoxylate proceeds at room temperature with high chemoselectivity to afford ethyl 2-(het)aryl- 2-hydroxyacetates in yields up to 95%. 相似文献
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Theo Steininger Jait Dixit Philipp Frank Maksim Greiner Sebastian Hutschenreuter Jakob Knollmüller Reimar Leike Natalia Porqueres Daniel Pumpe Martin Reinecke Matev raml Csongor Varady Torsten Enßlin 《Annalen der Physik》2019,531(3)
NIFTy , “Numerical Information Field Theory,” is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing the user to focus on the algorithmic design. Under the hood, NIFTy ensures that the discretization of the implemented equations is consistent. This enables the user to prototype an algorithm rapidly in 1D and then apply it to high‐dimensional real‐world problems. This paper introduces NIFTy 3, a major upgrade to the original NIFTy framework. NIFTy 3 allows the user to run inference algorithms on massively parallel high performance computing clusters without changing the implementation of the field equations. It supports n‐dimensional Cartesian spaces, spherical spaces, power spaces, and product spaces as well as transforms to their harmonic counterparts. Furthermore, NIFTy 3 is able to handle non‐scalar fields, such as vector or tensor fields. The functionality and performance of the software package is demonstrated with example code, which implements a mock inference inspired by a real‐world algorithm from the realm of information field theory. NIFTy 3 is open‐source software available under the GNU General Public License v3 (GPL‐3) at https://gitlab.mpcdf.mpg.de/ift/NIFTy/tree/NIFTy_3 . 相似文献
27.
V. N. Tarasov K. A. Gridnev W. Greiner S. Schramm D. K. Gridnev D. V. Tarasov X. Viñas 《Bulletin of the Russian Academy of Sciences: Physics》2014,78(7):569-575
Properties of even-even nuclei with extreme neutron excess in the vicinity of neutron magic numbers up to and beyond the neutron drip line (NDL) are calculated by the Hartree-Fock (HF) method using Skyrme forces (Ska, SkM*, Sly4, SkI2, SkP) with allowance for axial deformation and BCS-approximation pairing. It is shown that chains of isotones with the neutron numbers N = 32, 58, 82, 126, 184, and 258 beyond the NDL form peninsulas of nuclei stable with respect to emission of one neutron, and occasionally peninsulas of nuclei stable with respect to the emission of two neutrons. The length of these peninsulas in (N, Z) space depends on the choice of the Skyrme forces, while their locations are at the same N = 32, 58, 82, 126, 184, and 258 and do not depend on the choice of forces. The investigated isotones restore stability beyond the NDL due to the complete filling of subshells with high angular momentum and to the intrusion of corresponding neutron levels in the region of discrete bound states. The stability of the numerical solution to the HF equations for nuclei belonging to the peninsulas of stability is analyzed. 相似文献
28.
Dr. Jan Vícha Dr. Petr Švec Dr. Zdeňka Růžičková Dr. Maksim A. Samsonov Kateřina Bártová Prof. Aleš Růžička Dr. Michal Straka Dr. Martin Dračínský 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(40):8698-8702
Spin-orbit (SO) heavy-atom on the light-atom (SO-HALA) effect is the largest relativistic effect caused by a heavy atom on its light-atom neighbors, leading, for example, to unexpected NMR chemical shifts of 1H, 13C, and 15N nuclei. In this study, a combined experimental and theoretical evidence for the SO-HALA effect transmitted through hydrogen bond is presented. Solid-state NMR data for a series of 4-dimethylaminopyridine salts containing I−, Br− and Cl− counter ions were obtained experimentally and by theoretical calculations. A comparison of the experimental chemical shifts with those calculated by a standard DFT methodology without the SO contribution to the chemical shifts revealed a remarkable error of the calculated proton chemical shift of a hydrogen atom that is in close contact with the iodide anion. The addition of the relativistic SO correction in the calculations significantly improves overall agreement with the experiment and confirms the propagation of the SO-HALA effect through hydrogen bonds. 相似文献
29.
A new, continuous-flow consecutive reduction method was developed for the C-N bond formation in the synthesis of the key intermediate of the antipsychotic drug cariprazine. The two-step procedure consists of a DIBAL-H mediated selective ester reduction conducted in a novel, miniature alternating diameter reactor, followed by reductive amination using catalytic hydrogenation on 5% Pt/C. The connection of the optimized modules was accomplished using an at-line extraction to prevent precipitation of the aluminum salt byproducts. 相似文献
30.
The European Physical Journal H - This is a tutorial for the many-worlds theory by Everett, which includes some of my personal views. It has two main parts. The first main part shows the emergence... 相似文献