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481.
We study field-driven domain wall (DW) motion in nanowires with perpendicular magnetic anisotropy using finite element micromagnetic simulations. Edge roughness is introduced by deforming the finite element mesh, and we vary the correlation length and magnitude of the roughness deformation separately. We observe the Walker breakdown both with and without roughness, with steady DW motion for applied fields below the critical Walker field H(c), and oscillatory motion for larger fields. The value of H(c) is not altered in the presence of roughness. The edge roughness introduces a depinning field. During the transient process of depinning, from the initial configuration to steady DW motion, the DW velocity is significantly reduced in comparison to that for a wire without roughness. The asymptotic DW velocity, on the other hand, is virtually unaffected by the roughness, even though the magnetization reacts to the edge distortions during the entire course of motion, both above and below the Walker breakdown. A moving DW can become pinned again at some later point ('dynamic pinning'). Dynamic pinning is a stochastic process and is observed both for small fields below H(c) and for fields of any strength above H(c). In the latter case, where the DW shows oscillatory motion and the magnetization in the DW rotates in the film plane, pinning can only occur at positions where the DW reverses direction and the instantaneous velocity is zero, i.e., at the beginning or in the middle of a positional oscillation cycle. In our simulations pinning was only observed at the beginnings of cycles, where the magnetization is pointing along the wire. The depinning field depends linearly on the magnitude of the edge roughness. The strongest pinning fields are observed for roughness correlation lengths that match the domain wall width. 相似文献
482.
Dostert KH Álvarez M Koynov K del Campo A Butt HJ Kreiter M 《Langmuir : the ACS journal of surfaces and colloids》2012,28(8):3699-3703
This article demonstrates the possibility of creating well-defined and functional surface chemical nanopatterns using the optical near field of metal nanostructures and a photosensitive organic layer. The intensity distribution of the near field controlled the site and the extent of the photochemical reaction at the surface. The resulting pattern was used to guide the controlled assembly of colloids with a complementary surface functionality onto the substrate. Gold colloids of 20 nm diameter were covalently bound to the activated nanosites and proved the functionality of the suboptical wavelength structures and enabled direct visualization by means of electron microscopy. Our results prove, for the first time, the possibility of using optical near field to perform chemical reactions and assembly at the nanoscale. 相似文献
483.
Dr. Tobias Brückner Benedikt Ritschel Prof. Dr. J. Oscar C. Jiménez-Halla Dr. Felipe Fantuzzi Dario Duwe Christian Markl Dr. Rian D. Dewhurst Maximilian Dietz Prof. Dr. Holger Braunschweig 《Angewandte Chemie (International ed. in English)》2023,62(5):e202213284
Carbene-stabilized diborynes of the form LBBL (L=N-heterocyclic carbene (NHC) or cyclic alkyl(amino)carbene (CAAC)) induce rapid, high yielding, intermolecular ortho-C−H borylation at N-heterocycles at room temperature. A simple pyridyldiborene is formed when an NHC-stabilized diboryne is combined with pyridine, while a CAAC-stabilized diboryne leads to activation of two pyridine molecules to give a tricyclic alkylideneborane, which can be forced to undergo a further H-shift resulting in a zwitterionic, doubly benzo-fused 1,3,2,5-diazadiborinine by heating. Use of the extended N-heteroaromatic quinoline leads to a borylmethyleneborane under mild conditions via an unprecedented boron-carbon exchange process. 相似文献
484.
Lukas Tendera Moritz Helm Dr. Mirjam J. Krahfuss Dr. Maximilian W. Kuntze-Fechner Prof. Dr. Udo Radius 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(71):17849-17861
A case study on the effect of the employment of two different NHC ligands in complexes [Ni(NHC)2] (NHC=iPr2ImMe 1Me , Mes2Im 2 ) and their behavior towards alkynes is reported. The reaction of a mixture of [Ni2(iPr2ImMe)4(μ-(η2 : η2)-COD)] B / [Ni(iPr2ImMe)2(η4-COD)] B’ or [Ni(Mes2Im)2] 2 , respectively, with alkynes afforded complexes [Ni(NHC)2(η2-alkyne)] (NHC=iPr2ImMe: alkyne=MeC≡CMe 3 , H7C3C≡CC3H7 4 , PhC≡CPh 5 , MeOOCC≡CCOOMe 6 , Me3SiC≡CSiMe3 7 , PhC≡CMe 8 , HC≡CC3H7 9 , HC≡CPh 10 , HC≡C(p-Tol) 11 , HC≡C(4-tBu-C6H4) 12 , HC≡CCOOMe 13 ; NHC=Mes2Im: alkyne=MeC≡CMe 14 , MeOOCC≡CCOOMe 15 , PhC≡CMe 16 , HC≡C(4-tBu-C6H4) 17 , HC≡CCOOMe 18 ). Unusual rearrangement products 11 a and 12 a were identified for the complexes of the terminal alkynes HC≡C(p-Tol) and HC≡C(4-tBu-C6H4), 11 and 12 , which were formed by addition of a C−H bond of one of the NHC N-iPr methyl groups to the C≡C triple bond of the coordinated alkyne. Complex 2 catalyzes the cyclotrimerization of 2-butyne, 4-octyne, diphenylacetylene, dimethyl acetylendicarboxylate, 1-pentyne, phenylacetylene and methyl propiolate at ambient conditions, whereas 1Me is not a good catalyst. The reaction of 2 with 2-butyne was monitored in some detail, which led to a mechanistic proposal for the cyclotrimerization at [Ni(NHC)2]. DFT calculations reveal that the differences between 1M e and 2 for alkyne cyclotrimerization lie in the energy profile of the initiation steps, which is very shallow for 2 , and each step is associated with only a moderate energy change. The higher stability of 3 compared to 14 is attributed to a better electron transfer from the NHC to the metal to the alkyne ligand for the N-alkyl substituted NHC, to enhanced Ni-alkyne backbonding due to a smaller CNHC−Ni−CNHC bite angle, and to less steric repulsion of the smaller NHC iPr2ImMe. 相似文献
485.
The high level of complexity in modern construction projects causes the problem of scheduling the involved tasks under precedence and resource constraints to be a great challenge. Additionally applications on real construction sites require non linear and non continuous constraints and objective functions. In order to optimize large scale construction sites in practice, this paper proposes a new optimization approach based on creating search trees from swapping and delaying tasks. The convergence of the proposed algorithm is analyzed and its complexity is compared to other available algorithms. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
486.
487.
Vanessa Kristina Seiler Wilhelm Maximilian Hützler Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(5):379-388
In order to examine the preferred hydrogen‐bonding pattern of various uracil derivatives, namely 5‐(hydroxymethyl)uracil, 5‐carboxyuracil and 5‐carboxy‐2‐thiouracil, and for a conformational study, crystallization experiments yielded eight different structures: 5‐(hydroxymethyl)uracil, C5H6N2O3, (I), 5‐carboxyuracil–N,N‐dimethylformamide (1/1), C5H4N2O4·C3H7NO, (II), 5‐carboxyuracil–dimethyl sulfoxide (1/1), C5H4N2O4·C2H6OS, (III), 5‐carboxyuracil–N,N‐dimethylacetamide (1/1), C5H4N2O4·C4H9NO, (IV), 5‐carboxy‐2‐thiouracil–N,N‐dimethylformamide (1/1), C5H4N2O3S·C3H7NO, (V), 5‐carboxy‐2‐thiouracil–dimethyl sulfoxide (1/1), C5H4N2O3S·C2H6OS, (VI), 5‐carboxy‐2‐thiouracil–1,4‐dioxane (2/3), 2C5H4N2O3S·3C6H12O3, (VII), and 5‐carboxy‐2‐thiouracil, C10H8N4O6S2, (VIII). While the six solvated structures, i.e. (II)–(VII), contain intramolecular S(6) O—H…O hydrogen‐bond motifs between the carboxy and carbonyl groups, the usually favoured R22(8) pattern between two carboxy groups is formed in the solvent‐free structure, i.e. (VIII). Further R22(8) hydrogen‐bond motifs involving either two N—H…O or two N—H…S hydrogen bonds were observed in three crystal structures, namely (I), (IV) and (VIII). In all eight structures, the residue at the ring 5‐position shows a coplanar arrangement with respect to the pyrimidine ring which is in agreement with a search of the Cambridge Structural Database for six‐membered cyclic compounds containing a carboxy group. The search confirmed that coplanarity between the carboxy group and the cyclic residue is strongly favoured. 相似文献
488.
Wilhelm Maximilian Hützler Ernst Egert Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(8):634-646
The understanding of intermolecular interactions is a key objective of crystal engineering in order to exploit the derived knowledge for the rational design of new molecular solids with tailored physical and chemical properties. The tools and theories of crystal engineering are indispensable for the rational design of (pharmaceutical) cocrystals. The results of cocrystallization experiments of the antithyroid drug 6‐propyl‐2‐thiouracil (PTU) with 2,4‐diaminopyrimidine (DAPY), and of 6‐methoxymethyl‐2‐thiouracil (MOMTU) with DAPY and 2,4,6‐triaminopyrimidine (TAPY), respectively, are reported. PTU and MOMTU show a high structural similarity and differ only in the replacement of a methylene group (–CH2–) with an O atom in the side chain, thus introducing an additional hydrogen‐bond acceptor in MOMTU. Both molecules contain an ADA hydrogen‐bonding site (A = acceptor and D = donor), while the coformers DAPY and TAPY both show complementary DAD sites and therefore should be capable of forming a mixed ADA/DAD synthon with each other, i.e. N—H…O, N—H…N and N—H…S hydrogen bonds. The experiments yielded one solvated cocrystal salt of PTU with DAPY, four different solvates of MOMTU, one ionic cocrystal of MOMTU with DAPY and one cocrystal salt of MOMTU with TAPY, namely 2,4‐diaminopyrimidinium 6‐propyl‐2‐thiouracilate–2,4‐diaminopyrimidine–N,N‐dimethylacetamide–water (1/1/1/1) (the systematic name for 6‐propyl‐2‐thiouracilate is 6‐oxo‐4‐propyl‐2‐sulfanylidene‐1,2,3,6‐tetrahydropyrimidin‐1‐ide), C4H7N4+·C7H9N2OS−·C4H6N4·C4H9NO·H2O, (I), 6‐methoxymethyl‐2‐thiouracil–N,N‐dimethylformamide (1/1), C6H8N2O2S·C3H7NO, (II), 6‐methoxymethyl‐2‐thiouracil–N,N‐dimethylacetamide (1/1), C6H8N2O2S·C4H9NO, (III), 6‐methoxymethyl‐2‐thiouracil–dimethyl sulfoxide (1/1), C6H8N2O2S·C2H6OS, (IV), 6‐methoxymethyl‐2‐thiouracil–1‐methylpyrrolidin‐2‐one (1/1), C6H8N2O2S·C5H9NO, (V), 2,4‐diaminopyrimidinium 6‐methoxymethyl‐2‐thiouracilate (the systematic name for 6‐methoxymethyl‐2‐thiouracilate is 4‐methoxymethyl‐6‐oxo‐2‐sulfanylidene‐1,2,3,6‐tetrahydropyrimidin‐1‐ide), C4H7N4+·C6H7N2O2S−, (VI), and 2,4,6‐triaminopyrimidinium 6‐methoxymethyl‐2‐thiouracilate–6‐methoxymethyl‐2‐thiouracil (1/1), C4H8N5+·C6H7N2O2S−·C6H8N2O2S, (VII). Whereas in (I) only an AA/DD hydrogen‐bonding interaction was formed, the structures of (VI) and (VII) both display the desired ADA/DAD synthon. Conformational studies on the side chains of PTU and MOMTU also revealed a significant deviation for cocrystals (VI) and (VII), leading to the desired enhancement of the hydrogen‐bond pattern within the crystal. 相似文献
489.
Paola Breda Maximilian Hansinger Michael Pfitzner 《Proceedings of the Combustion Institute》2021,38(2):2655-2663
The use of the Eulerian Stochastic Fields (ESF) method to model the sub-grid turbulence-chemistry interaction (TCI) in the LES context can be computationally expensive if detailed chemistry mechanisms are involved. This work aims to assess whether it is possible to neglect the modelling of the TCI on sufficiently refined meshes while using finite rate chemistry, provided that at least 80 % of the turbulent kinetic energy scales are resolved. Turbulent non-premixed methane-air flames showing a moderate degree of local extinction are selected as benchmark. Results obtained for the Sandia flame E with and without transporting the ESF on three different meshes are discussed. Sensible deviations are visible on the fuel-rich side from section x/D = 30, by reducing the grid refinement. The influence of three finite rate chemistry solvers is further investigated on flame D, without the sub-grid scale chemistry model. All simulations are in good agreement with the experimental data and show a weak dependence on the chemistry involved. A trade-off assessment between computational time and accuracy is provided, in order to extend the validation to a more severe extinction regime. 相似文献
490.
Metal casting and polymer molding are widely used for the economical shape processing of complex geometries. In these manufacturing processes, a liquid melt (metal, mineral or synthetic) is filled into a mold with a cavity of the desired shape. Cooling and solidification of the melt results in a product with almost the same shape as the cavity. Numerical simulations can be employed to increase the accuracy of the process. To this end, boundary element method for Stokes flow and a finite element formulation for liquid membranes are investigated in this work. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献