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- ItemPlasmonic Properties of Colloidal Assemblies(Weinheim : Wiley-VCH, 2021) Rossner, Christian; König, Tobias A.F.; Fery, AndreasThe assembly of metal nanoparticles into supracolloidal structures unlocks optical features, which can go beyond synergistic combinations of the properties of their primary building units. This is due to inter-particle plasmonic coupling effects, which give rise to emergent properties. The motivation for this progress report is twofold: First, it is described how simulation approaches can be used to predict and understand the optical properties of supracolloidal metal clusters. These simulations may form the basis for the rational design of plasmonic assembly architectures, based on the desired functional cluster properties, and they may also spark novel material designs. Second, selected scalable state-of-the-art preparative strategies based on synthetic polymers to guide the supracolloidal assembly are discussed. These routes also allow for equipping the assembly structures with adaptive properties, which in turn enables (inter-)active control over the cluster optical properties. © 2021 The Authors. Advanced Optical Materials published by Wiley-VCH GmbH
- ItemExploiting Combinatorics to Investigate Plasmonic Properties in Heterogeneous Ag-Au Nanosphere Chain Assemblies(Weinheim : Wiley-VCH, 2021) Schletz, Daniel; Schultz, Johannes; Potapov, Pavel L.; Steiner, Anja Maria; Krehl, Jonas; König, Tobias A.F.; Mayer, Martin; Lubk, Axel; Fery, AndreasChains of coupled metallic nanoparticles are of special interest for plasmonic applications because they can sustain highly dispersive plasmon bands, allowing strong ballistic plasmon wave transport. Whereas early studies focused on homogeneous particle chains exhibiting only one dominant band, heterogeneous assemblies consisting of different nanoparticle species came into the spotlight recently. Their increased configuration space principally allows engineering multiple bands, bandgaps, or topological states. Simultaneously, the challenge of the precise arrangement of nanoparticles, including their distances and geometric patterns, as well as the precise characterization of the plasmonics in these systems, persists. Here, the surface plasmon resonances in heterogeneous Ag-Au nanoparticle chains are reported. Wrinkled templates are used for directed self-assembly of monodisperse gold and silver nanospheres as chains, which allows assembling statistical combinations of more than 109 particles. To reveal the spatial and spectral distribution of the plasmonic response, state-of-the-art scanning transmission electron microscopy coupled with electron energy loss spectroscopy accompanied by boundary element simulations is used. A variety of modes in the heterogeneous chains are found, ranging from localized surface plasmon modes occurring in single gold or silver spheres, respectively, to modes that result from the hybridization of the single particles. This approach opens a novel avenue toward combinatorial studies of plasmonic properties in heterosystems. © 2021 The Authors. Advanced Optical Materials published by Wiley-VCH GmbH
- ItemBio-inspired deposition of electrochemically exfoliated graphene layers for electrical resistance heating applications(Bristol : IOP Publishing, 2020-12-4) Utech, Toni; Pötschke, Petra; Simon, Frank; Janke, Andreas; Kettner, Hannes; Paiva, Maria; Zimmerer, CordeliaElectrochemically exfoliated graphene (eeG) layers possess a variety of potential applications, e.g. as susceptor material for contactless induction heating in dynamic electro-magnetic fields, and as flexible and transparent electrode or resistivity heating elements. Spray coating of eeG dispersions was investigated in detail as a simple and fast method to deposit both, thin conducting layers and ring structures on polycarbonate substrates. The spray coating process was examined by systematic variation of dispersion concentration and volume applied to heated substrates. Properties of the obtained layers were characterized by UV-VIS spectroscopy, SEM and Confocal Scanning Microscopy. Electrical conductivity of eeG ring structures was measured using micro-four-point measurements. Modification of eeG with poly(dopamine) and post-thermal treatment yields in the reduction of the oxidized graphene proportion, an increase in electrical conductivity, and mechanical stabilization of the deposited thin layers. The chemical composition of modified eeG layer was analyzed via x-ray photoelectron spectroscopy pointing to the reductive behavior of poly(dopamine). Application oriented experiments demonstrate the direct electric current heating (Joule-Heating) effect of spray-coated eeG layers.
- ItemPolysulfide driven degradation in lithium–sulfur batteries during cycling – quantitative and high time-resolution operando X-ray absorption study for dissolved polysulfides probed at both electrode sides(London [u.a.] : RSC, 2021) Zech, Claudia; Hönicke, Philipp; Kayser, Yves; Risse, Sebastian; Grätz, Olga; Stamm, Manfred; Beckhoff, BurkhardThe development of operando characterization techniques on realistic batteries is essential for an advanced mechanistic understanding in battery chemistry and, therefore, contributes to their further performance improvement. This manuscript presents operando Near-Edge X-ray Absorption Spectroscopy (NEXAFS) traceable to the SI units (SI is the abbreviation for the International System of Units) during multiple charge–discharge cycles on both electrodes of lithium–sulfur (Li/S) coin cells which enables an absolute quantification of dissolved polysulfides with no need for calibration samples or reference material. We could reveal that during the charging process, polysulfide (PS) movement from the negative to the positive electrode is inhibited. This leads to a steady increase of dissolved polysulfides at the anode side and, therefore, is one of the key points for capacity fading. We quantitatively track the polysulfides dissolved in the electrolyte and correlate for the first time their evolution with the capacity fading of the cell. We analyze the appearance of PS during cell operation at the cathode and anode side to characterize the transport mechanisms of the polysulfide shuttle phenomena and to reveal quantitative information about their evolution at different states of charge and states of health. Our cell design suppresses the contribution of cathodic sulfur, which is mandatory for reference-sample-free quantification in X-ray spectrometry and allows us to use only slightly modified standard coin cell batteries.
- ItemComparison and uncertainty evaluation of two centrifugal separators for microplastic sampling(New York, NY [u.a.] : Science Direct, 2021) Hildebrandt, Lars; Zimmermann, Tristan; Primpke, Sebastian; Fischer, Dieter; Gerdts, Gunnar; Pröfrock, DanielFor commonly applied microplastic sampling approaches based on filtration, high throughput and no size-discrimination are conflicting goals. Therefore, we propose two efficient centrifugal separators for small microplastic sampling, namely the utilization of a hydrocyclone as well as a continuous flow centrifuge. Thorough method optimization was followed by application in an extensive sampling study to investigate the separators' retention behavior for particulate plastics from estuarine waters. Microplastic concentrations ranged from 193 to 2072 particles m-3. The most dominant identified polymer types were polypropylene, acrylates, polyvinyl chloride and polyethylene. More than 95% of particles were < 100 µm. For the first time in microplastic research, an expanded uncertainty was calculated according to the "Guide to the expression of Uncertainty in Measurement" (JCGM 100:2008). Bottom-up uncertainty evaluation revealed the different sampling methods (~ 44%), sample replicates (~ 26%) and the different detection techniques (~ 16%) as the major sources of uncertainty. Depending on the number of particles detected in the samples, the relative expanded uncertainty (Urel (k = 2)) ranged from 24% up to > 200% underpinning tremendous importance of sound uncertainty evaluation. Our results indicate that scientist should rethink many "observed patterns" in the literature due to being insignificant and herewith not real.
- ItemAn Improved Conservative Direct Re-Initialization Method (ICDR) for Two-Phase Flow Simulations(Basel ; Beijing ; Wuhan ; Barcelona ; Belgrade : MDPI, 2021) Mostafaiyan, Mehdi; Wießner, Sven; Heinrich, Gert; Hosseini, Mahdi SalamiWe introduce an improved conservative direct re-initialization (ICDR) method (for two-phase flow problems) as a new and efficient geometrical re-distancing scheme. The ICDR technique takes advantage of two mass-conserving and fast re-distancing schemes, as well as a global mass correction concept to reduce the extent of the mass loss/gain in two- and three-dimensional (2D and 3D) problems. We examine the ICDR method, at the first step, with two 2D benchmarks: the notched cylinder and the swirling flow vortex problems. To do so, we (for the first time) extensively analyze the dependency of the regenerated interface quality on both time-step and element sizes. Then, we quantitatively assess the results by employing a defined norm value, which evaluates the deviation from the exact solution. We also present a visual assessment by graphical demonstration of original and regenerated interfaces. In the next step, we investigate the performance of the ICDR in three-dimensional (3D) problems. For this purpose, we simulate drop deformation in a simple shear flow field. We describe our reason for this choice and show that, by employing the ICDR scheme, the results of our analysis comply with the existing numerical and experimental data in the literature
- ItemPrediction of Short Fiber Composite Properties by an Artificial Neural Network Trained on an RVE Database(Basel : MDPI, 2021) Breuer, Kevin; Stommel, MarkusIn this study, an artificial neural network is designed and trained to predict the elastic properties of short fiber reinforced plastics. The results of finite element simulations of three-dimensional representative volume elements are used as a data basis for the neural network. The fiber volume fraction, fiber length, matrix-phase properties, and fiber orientation are varied so that the neural network can be used within a very wide range of parameters. A comparison of the predictions of the neural network with additional finite element simulations shows that the stiffnesses of short fiber reinforced plastics can be predicted very well by the neural network. The average prediction accuracy is equal or better than by a two-step homogenization using the classical method of Mori and Tanaka. Moreover, it is shown that the training of the neural network on an extended data set works well and that particularly calculation-intensive data points can be avoided without loss of prediction quality.
- ItemStatistical Analysis of Mechanical Stressing in Short Fiber Reinforced Composites by Means of Statistical and Representative Volume Elements(Basel : MDPI, 2021) Breuer, Kevin; Spickenheuer, Axel; Stommel, MarkusAnalyzing representative volume elements with the finite element method is one method to calculate the local stress at the microscale of short fiber reinforced plastics. It can be shown with Monte-Carlo simulations that the stress distribution depends on the local arrangement of the fibers and is therefore unique for each fiber constellation. In this contribution the stress distribution and the effective composite properties are examined as a function of the considered volume of the representative volume elements. Moreover, the influence of locally varying fiber volume fraction is examined, using statistical volume elements. The results show that the average stress probability distribution is independent of the number of fibers and independent of local fluctuation of the fiber volume fraction. Furthermore, it is derived from the stress distributions that the statistical deviation of the effective composite properties should not be neglected in the case of injection molded components. A finite element analysis indicates that the macroscopic stresses and strains on component level are significantly influenced by local, statistical fluctuation of the composite properties.
- ItemMueller matrix imaging microscope using dual continuously rotating anisotropic mirrors(Washington, DC : Soc., 2021) Ruder, Alexander; Wright, Brandon; Feder, Rene; Kilic, Ufuk; Hilfiker, Matthew; Schubert, Eva; Herzinger, Craig M.; Schubert, MathiasWe demonstrate calibration and operation of a Mueller matrix imaging microscope using dual continuously rotating anisotropic mirrors for polarization state generation and analysis. The mirrors contain highly spatially coherent nanostructure slanted columnar titanium thin films deposited onto optically thick titanium layers on quartz substrates. The first mirror acts as polarization state image generator and the second mirror acts as polarization state image detector. The instrument is calibrated using samples consisting of laterally homogeneous properties such as straight-through-air, a clear aperture linear polarizer, and a clear aperture linear retarder waveplate. Mueller matrix images are determined for spatially varying anisotropic samples consisting of a commercially available (Thorlabs) birefringent resolution target and a spatially patterned titanium slanted columnar thin film deposited onto a glass substrate. Calibration and operation are demonstrated at a single wavelength (530 nm) only, while, in principle, the instrument can operate regardless of wavelength. We refer to this imaging ellipsometry configuration as rotating-anisotropic-mirror-sample-rotating-anisotropic-mirror ellipsometry (RAM-S-RAM-E).
- ItemShear-induced crystallization of polyamide 11(Berlin ; Heidelberg ; New York : Springer, 2021) Jariyavidyanont, Katalee; Mallardo, Salvatore; Cerruti, Pierfrancesco; Di Lorenzo, Maria Laura; Boldt, Regine; Rhoades, Alicyn M.; Androsch, RenéShear-induced formation of crystal nuclei in polyamide 11 (PA 11) was studied using a conventional parallel-plate rheometer. Crystallization of PA 11 after shearing the melt at different rates for 60 s was followed by the evolution of the complex viscosity. The sheared samples showed in an optical microscope a gradient structure along the radius, due to the increasing shear rate from the center to the edge. The critical shear rate for shear-induced formation of nuclei was identified at the position where a distinct change of the semicrystalline superstructure is observed, being at around 1 to 2 s−1. Below this threshold, a space-filled spherulitic superstructure developed as in quiescent-melt crystallization. Above this value, after shearing at rates between 1 and 5 s−1, an increased number of point-like nuclei was detected, connected with formation of randomly oriented crystals. Shearing the melt at even higher rates led to a further increase of the nuclei number and growth of crystals oriented such that the chain axis is in parallel to the direction of flow. In addition, optical microscopy confirmed formation of long fibrillar structures after shearing at such condition. The critical specific work of flow of PA 11 was calculated to allow a comparison with that of polyamide 66 (PA 66). This comparison showed that in the case of PA 11 more work for shear-induced formation of nuclei is needed than in the case of PA 66, discussed in terms of the chemical structure of the repeat unit in the chains.