03 Fakultät Chemie
Permanent URI for this collectionhttps://elib.uni-stuttgart.de/handle/11682/4
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Item Open Access Molecular dynamics simulations of screw dislocation mobility in bcc Nb(2021) Zotov, Nikolay; Grabowski, BlazejThe screw dislocation mobility in bcc Nb has been studied by molecular dynamics (MD) simulations at different strain rates and temperatures using an embedded-atom method (EAM) potential. Static properties of the screw dislocation, as determined with the EAM potential, are in agreement with previous density-functional-theory calculations. The elementary slip plane of the screw dislocation remains (110) for all studied strain rates (in the range 6.3 × 107-6.3 × 109 s-1) and temperatures (5 to 550 K). However, the consecutive cross-slip on different symmetry-equivalent (110) planes leads to an effective glide on (112) planes. It is demonstrated that the screw dislocation trajectories, velocities and waviness of the screw dislocation depend on the crystallographic indices, (110) or (112), of the maximum resolved shear stress plane. The waiting time for the start of the screw dislocation motion increases exponentially with decreasing strain rate, substantiating the necessity to apply in future accelerated MD techniques in order to compare with macroscopic stress-strain experiments.Item Open Access Chitin/cellulose blend fibers prepared by wet and dry‐wet spinning(2020) Ota, Antje; Beyer, Ronald; Hageroth, Ulrich; Müller, Alexandra; Tomasic, Patricija; Hermanutz, Frank; Buchmeiser, Michael R.We describe the wet and dry‐wet spinning of multifilament cellulosic composite fibers, namely chitin/cellulose fibers. The direct solution process for the two biopolymers based on an ionic liquid as solvent represents an environmentally friendly and alternative technology to the industrially applied viscose and lyocell process. Both cellulose and chitin possess good solubility in 1‐ethyl‐3‐methylimidazolium propionate ([C2C1Im][OPr]) and were spun into multifilament composite fibers. Moreover, for the first time, pure chitin multifilament fibers were obtained by dry‐wet spinning. The effect of chitin addition on the filament properties was investigated and evaluated by microscopic, spectroscopic, and mechanical analyses.Item Open Access Melt-spinning of an intrinsically flame-retardant polyacrylonitrile copolymer(2020) König, Simon; Kreis, Philipp; Herbert, Christian; Wego, Andreas; Steinmann, Mark; Wang, Dongren; Frank, Erik; Buchmeiser, Michael R.Poly(acrylonitrile) (PAN) fibers have two essential drawbacks: they are usually processed by solution-spinning, which is inferior to melt spinning in terms of productivity and costs, and they are flammable in air. Here, we report on the synthesis and melt-spinning of an intrinsically flame-retardant PAN-copolymer with phosphorus-containing dimethylphosphonomethyl acrylate (DPA) as primary comonomer. Furthermore, the copolymerization parameters of the aqueous suspension polymerization of acrylonitrile (AN) and DPA were determined applying both the Fineman and Ross and Kelen and Tüdõs methods. For flame retardancy and melt-spinning tests, multiple PAN copolymers with different amounts of DPA and, in some cases, methyl acrylate (MA) have been synthesized. One of the synthesized PAN-copolymers has been melt-spun with propylene carbonate (PC) as plasticizer; the resulting PAN-fibers had a tenacity of 195 ± 40 MPa and a Young’s modulus of 5.2 ± 0.7 GPa. The flame-retardant properties have been determined by Limiting Oxygen Index (LOI) flame tests. The LOI value of the melt-spinnable PAN was 25.1; it therefore meets the flame retardancy criteria for many applications. In short, the reported method shows that the disadvantage of high comonomer content necessary for flame retardation can be turned into an advantage by enabling melt spinning.Item Open Access Hybrid spintronic materials from conducting polymers with molecular quantum bits(2020) Kern, Michal; Tesi, Lorenzo; Neusser, David; Rußegger, Nadine; Winkler, Mario; Allgaier, Alexander; Gross, Yannic M.; Bechler, Stefan; Funk, Hannes S.; Chang, Li‐Te; Schulze, Jörg; Ludwigs, Sabine; Slageren, Joris vanHybrid materials consisting of organic semiconductors and molecular quantum bits promise to provide a novel platform for quantum spintronic applications. However, investigations of such materials, elucidating both the electrical and quantum dynamical properties of the same material have never been reported. Here the preparation of hybrid materials consisting of conducting polymers and molecular quantum bits is reported. Organic field‐effect transistor measurements demonstrate that the favorable electrical properties are preserved in the presence of the qubits. Chemical doping introduces charge carriers into the material, and variable‐temperature charge transport measurements reveal the existence of mobile charge carriers at temperatures as low as 15 K. Importantly, quantum coherence of the qubit is shown to be preserved up to temperatures of at least 30 K, that is, in the presence of mobile charge carriers. These results pave the way for employing such hybrid materials in novel molecular quantum spintronic architectures.Item Open Access Fast one‐step fabrication of highly regular microscrolls with controllable surface morphology(2023) Diem, Achim M.; Bill, Joachim; Burghard, ZaklinaAlthough rolling origami technology has provided convenient access to three-dimensional (3D) microstructure systems, the high yield and scalable construction of complex rolling structures with well-defined geometry without impeding functionality has remained challenging. The straightforward, one-step fabrication that uses external mechanical stress to scroll micrometer thick, flexible planar films with centimeter lateral dimensions into tubular or spiral geometry within a few seconds is demonstrated. The method allows controlling the scrolls’ diameter, number of windings and nanostructured surface morphology, and is applicable to a wide range of functional materials. The obtained 3D structures are highly promising for various applications including sensors, actuators, microrobotics, as well as energy storage and electronic devices.Item Open Access High-performance cellulosic filament fibers prepared via dry-jet wet spinning from ionic liquids(2021) Vocht, Marc P.; Beyer, Ronald; Thomasic, Patricija; Müller, Alexandra; Ota, Antje; Hermanutz, Frank; Buchmeiser, Michael R.We report on a new process for the spinning of high-performance cellulosic fibers. For the first time, cellulose has been dissolved in the ionic liquid (IL) 1-ethyl-3-methylimidazolium octanoate ([C2C1im][Oc]) via a thin film evaporator in a continuous process. Compared to other ILs, [C2C1im][Oc] shows no signs of hydrolysis with water. For dope preparation the degree of polymerization of the pulp was adjusted by electron beam irradiation and determined by viscosimetry. In addition, the quality of the pulp was evaluated by means of alkali resistance. Endless filament fibers have been spun using dry-jet wet spinning and an extruder instead of a spinning pump, which significantly increases productivity. By this approach, more than 1000 m of continuous multifilament fibers have been spun. The novel approach allows for preparing cellulose fibers with high Young's modulus (33 GPa) and unprecedented high tensile strengths up to 45 cN/tex. The high performance of the obtained fibers provides a promising outlook for their application as replacement material for rayon-based tire cord fibers.