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1.
Solvent Influence on Cellulose 1,4‐β‐Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study
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Claudia Loerbroks Eliot Boulanger Prof. Dr. Walter Thiel 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(14):5477-5487
We explore the influence of two solvents, namely water and the ionic liquid 1‐ethyl‐3‐methylimidazolium acetate (EmimAc), on the conformations of two cellulose models (cellobiose and a chain of 40 glucose units) and the solvent impact on glycosidic bond cleavage by acid hydrolysis by using molecular dynamics and metadynamics simulations. We investigate the rotation around the glycosidic bond and ring puckering, as well as the anomeric effect and hydrogen bonds, in order to gauge the effect on the hydrolysis mechanism. We find that EmimAc eases hydrolysis through stronger solvent–cellulose interactions, which break structural and electronic barriers to hydrolysis. Our results indicate that hydrolysis in cellulose chains should start from the ends and not in the centre of the chain, which is less accessible to solvent. 相似文献
2.
Synthesis of diisocyanides with phenolic groups and their polymerization to helically chiral poly(quinoxaline‐2,3‐diyl)s
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Johannes Scholz Michael Reggelin 《Journal of polymer science. Part A, Polymer chemistry》2015,53(11):1320-1329
The development of synthetic routes which lead to five new diisocyanide monomers with one or two phenolic groups is described. Their polymerization behavior is studied with Pd‐ and Ni‐based initiators, as well as under microwave irradiation. The polymerizability is mainly dominated by steric effects as is concluded from experiments using different protecting groups. Chiroptical properties of these new polymers are studied by CD‐spectroscopy. After deprotection, helically chiral poly(quinoxalin‐2,3‐diyl)s are obtained which display a Brønsted function attached to a stereolabile biaryl axis whose configuration should be influenced by the chiral polymer backbone. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 1320–1329 相似文献
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Johannes Elschner Rainer Hinder Gunther Schmidt 《Advances in Computational Mathematics》2002,16(2-3):139-156
This paper is devoted to the numerical study of diffraction by periodic structures of plane waves under oblique incidence. For this situation Maxwell's equations can be reduced to a system of two Helmholtz equations in R
2 coupled via quasiperiodic transmission conditions on the piecewise smooth interfaces between different materials. The numerical analysis is based on a strongly elliptic variational formulation of the differential problem in a bounded periodic cell involving nonlocal boundary operators. We obtain existence and uniqueness results for discrete solutions and provide the corresponding error analysis. 相似文献
5.
Arno Jüschke Johannes Jahn Andreas Kirsch 《Computational Optimization and Applications》1997,7(3):261-276
In this paper we consider a special optimization problem withtwo objectives which arises in antenna theory. It is shown that thisabstract bicriterial optimization problem has at least one solution.Discretized versions of this problem are also discussed, and therelationships between these finite dimensional problems and the infinitedimensional problem are investigated. Moreover, we presentnumerical results for special parameters using a multiobjectiveoptimization method. 相似文献
6.
John L. Wood Johannes Schwarzenberg Edward F. Zganjar Dubravka Rupnik 《Hyperfine Interactions》1992,75(1-4):51-58
State-of-the-art spectroscopy of nuclei far from stability has achieved an extraordinary level of sophistication and detail
in the last ten years. In principle, if a state can be populated, it can be characterized by its energy, spin, parity, and
major decay paths. Sometimes its lifetime can be measured. In practice, one is confronted with enormous complexity. To convert
raw spectroscopic data into nuclear structure data involves a complex process of disentangling gamma rays and conversion electrons
into decay schemes. Specifically, coincidence techniques, especially coincidence intensities, play a crucial role in this
process. Recent examples and methods from work done at UNISOR are presented. 相似文献
7.
Florin Radu Alexei Nefedov Johannes GrabisGregor Nowak Andre BergmannHartmut Zabel 《Journal of magnetism and magnetic materials》2006
We have used soft X-ray resonant magnetic scattering (XRMS) to search for the presence of an effective ferromagnetic moment belonging to the antiferromagnetic (AF) layer which is in close contact with a ferromagnetic (F) layer. Taking advantage of the element specificity of the XRMS technique, we have measured hysteresis loops of both Fe and CoO layers of a CoO(40 Å)/Fe (150 Å) exchange bias bilayer. From these measurements we have concluded that the proximity of the F layer induces a magnetic moment in the AF layer. The F moment of the AF layer has two components: one is frozen and does not follow the applied magnetic field and the other one follows in phase the ferromagnetic magnetization of the F layer. The temperature dependence of the F components belonging to the AF layer is shown and discussed. 相似文献
8.
The hyperfine fields for the systems140CeLa and140CeLu have been determined by time differential perturbed angular correlations (TDPAC) in the temperature range 4.2 K≤T≤330 K. Magnitude and temperature dependence of the paramagnetic enhancement factor β indicate that cerium in either system
is of intermediate valence. This behaviour is discussed in terms of a theory proposed by Ramakrishnan et al. [1–3]. 相似文献
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