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We present a 3D simulation approach utilising the diffuse interface representation of the phase-field method combined with a heat transfer equation to analyse the thermal conductivity in air-filled aluminium foams with complex cellular structures of different porosity. Algorithmic methods are introduced to create synthetic open-cell foam structures and to compute the thermal conductivity by means of phase-field modelling. A material law for the effective thermal conductivity is derived by determining the appropriate exponent depending on the relative density in the system. The results are compared with the thermal conductivity in massive aluminium and in pure air.
In the present study, in vitro toxicity as well as biopersistence and photopersistence of four artificial sweeteners (acesulfame, cyclamate, saccharine, and sucralose) and five antibiotics (levofloxacin, lincomycin, linezolid, marbofloxacin, and sarafloxacin) and of their phototransformation products (PTPs) were investigated. Furthermore, antibiotic activity was evaluated after UV irradiation and after exposure to inocula of a sewage treatment plant. The study reveals that most of the tested compounds and their PTPs were neither readily nor inherently biodegradable in the Organisation for Economic Co-operation and Development (OECD)-biodegradability tests. The study further demonstrates that PTPs are formed upon irradiation with an Hg lamp (UV light) and, to a lesser extent, upon irradiation with a Xe lamp (mimics sunlight). Comparing the nonirradiated with the corresponding irradiated solutions, a higher chronic toxicity against bacteria was found for the irradiated solutions of linezolid. Neither cytotoxicity nor genotoxicity was found in human cervical (HeLa) and liver (Hep-G2) cells for any of the investigated compounds or their PTPs. Antimicrobial activity of the tested fluoroquinolones was reduced after UV treatment, but it was not reduced after a 28-day exposure to inocula of a sewage treatment plant. This comparative study shows that PTPs can be formed as a result of UV treatment. The study further demonstrated that UV irradiation can be effective in reducing the antimicrobial activity of antibiotics, and consequently may help to reduce antimicrobial resistance in wastewaters. Nevertheless, the study also highlights that some PTPs may exhibit a higher ecotoxicity than the respective parent compounds. Consequently, UV treatment does not transform all micropollutants into harmless compounds and may not be a large-scale effluent treatment option.
The formation and analysis of ten microporous triazolyl isophthalate based MOFs, including nine isomorphous and one isostructural compound is presented. The compounds 1 M – 3 M with the general formula [ M ( R 1 - R 2 - trz - ia ) ] ∞ 3 ·x H 2 O (M 2+ = Co 2+ , Cu 2+ , Zn 2+ , Cd 2+ ; R 1 = H, Me; R 2 = 2py, 2pym, prz (2py = 2-pyridinyle; 2pym = 2-pyrimidinyle; prz = pyrazinyle)) crystallize with rtl topology. They are available as single crystals and also easily accessible in a multi-gram scale via refluxing the metal salts and the protonated ligands in a solvent. Their isomorphous structures facilitate the synthesis of heteronuclear MOFs; in case of 2 M , Co 2+ ions could be gradually substituted by Cu 2+ ions. The Co 2+ :Cu 2+ ratios were determined by ICP-OES spectroscopy, the distribution of Co 2+ and Cu 2+ in the crystalline samples are investigated by SEM-EDX analysis leading to the conclusions that Cu 2+ is more favorably incorporated into the framework compared to Co 2+ and, moreover, that the distribution of the two metal ions between the crystals and within the crystals is inhomogeneous if the crystals were grown slowly. The various compositions of the heteronuclear materials lead to different colors and the sorption properties for CO 2 and N 2 are dependent on the integrated metal ions.
Eine repräsentative Studie mit 2.400 deutschen Arbeitnehmern zeigt, dass Mitarbeiter seltener krank werden, wenn sie sich an ihr Unternehmen gebunden fühlen. Die Studie offenbart auch, dass die Intensität des Commitment maßgeblich von fünf Einflussfaktoren abhängt. Die Kenntnis dieser Faktoren ermöglicht es Personalmanagern, Mitarbeiter gezielter an das Unternehmen zu binden, um so den Krankenstand positiv zu beeinflussen.
The current methods used to assess the energy performance of ventilation devices do not consider all the aspects necessary for a comprehensive evaluation of decentralised ventilation concepts and can only be partially adapted to their needs. In order to improve the energy evaluation and to ensure the comparability of different systems, a calorimetric method was developed and implemented in test facilities for the evaluation of two decentralised devices: one equipped with a recuperative counter flow heat exchanger and one with a regenerative heat exchanger. This method, based on direct measurements of the heating load in an insulated test room, includes the effect of the electrical consumption of the fans on the energy performance of the ventilation devices. The calorimetric evaluation method was extended to a seasonal evaluation on the basis of a heating-degree-day method implemented for a warm, a cool and a moderate location in Europe: Athens, Strasbourg and Copenhagen. All the results are above 50% efficiency for both devices, even in Athens where the use of heat recovery ventilation is not usual.
In this paper fatigue crack closure under in-phase and out-of-phase thermomechanical fatigue (TMF) loading is studied using a temperature dependent strip yield model. It is shown that fatigue crack closure is strongly influenced by the phase relation between mechanical loading and temperature, if the temperature difference goes along with a temperature dependence of the yield stress. In order to demonstrate the effect of the temperature dependent yield stress, the influence of in-phase and out-of-phase TMF loading is studied for a polycrystalline nickel-base superalloy. By using a mechanism based lifetime model, implications for fatigue lives are demonstrated.
The instability of ultra-thin films of an electrolyte bordering a dielectric gas in an external tangential electric field is scrutinized. The solid wall is assumed to be either a conducting or charged dielectric surface. The problem has a steady one-dimensional solution. The theoretical results for a plug-like velocity profile are successfully compared with available experimental data. The linear stability of the steady-state flow is investigated analytically and numerically. Asymptotic long-wave expansion has a triple-zero singularity for a dielectric wall and a quadruple-zero singularity for a conducting wall, and four (for a conducting wall) or three (for a charged dielectric wall) different eigenfunctions. For infinitely small wave numbers, these eigenfunctions have a clear physical meaning: perturbations of the film thickness, of the surface charge, of the bulk conductivity, and of the bulk charge. The numerical analysis provides an important result: the appearance of a strong short-wave instability. At increasing Debye numbers, the short-wave instability region becomes isolated and eventually disappears. For infinitely large Weber numbers, the long-wave instability disappears, while the short-wave instability persists. The linear stability analysis is complemented by a nonlinear direct numerical simulation. The perturbations evolve into coherent structures; for a relatively small external electric field, these are large-amplitude surface solitary pulses, while for a sufficiently strong electric field, these are short-wave inner coherent structures, which do not disturb the surface.
Lithium-oxygen cells with organic electrolyte suffer high overpotentials during charge, indicating asymmetric charge/discharge reaction mechanisms. We present a multi-physics dynamic modeling and simulation study of the Li/O2 cell cycling behavior. We present three different multi-step mechanisms of the 2 Li + O2 ⇄ Li2O2 cell reaction, (A) a reversible 5-step mechanism, (B) a partially irreversible 6-step mechanism, and (C) a partially irreversible 8-step mechanism that includes reactions of a redox mediator. Model predictions are compared to experimental galvanostatic cycling data of Swagelok cells without and with 2,2,6,6-tetramethylpiperidinyloxyl (TEMPO) as redox mediator. All mechanisms are able to predict the discharge behavior in good agreement to the experimental results. The experimentally observed high charge overpotentials as well as their reduction by using a redox mediator can be qualitatively reproduced with the irreversible reaction mechanisms. However, the particular shape of the experimental charge curve with continuously increasing charge overpotential cannot be reproduced with the present mechanisms.
Seven cell design concepts for aqueous (alkaline) lithium–oxygen batteries are investigated using a multi-physics continuum model for predicting cell behavior and performance in terms of the specific energy and specific power. Two different silver-based cathode designs (a gas diffusion electrode and a flooded cathode) and three different separator designs (a porous separator, a stirred separator chamber, and a redox-flow separator) are compared. Cathode and separator thicknesses are varied over a wide range (50 μm–20 mm) in order to identify optimum configurations. All designs show a considerable capacity-rate effect due to spatiotemporally inhomogeneous precipitation of solid discharge product LiOH·H2O. In addition, a cell design with flooded cathode and redox-flow separator including oxygen uptake within the external tank is suggested. For this design, the model predicts specific power up to 33 W/kg and specific energy up to 570 Wh/kg (gravimetric values of discharged cell including all cell components and catholyte except housing and piping).
Phosphate-based inorganic–organic hybrid nanoparticles (IOH-NPs) with the general composition [M]2+[Rfunction(O)PO3]2– (M = ZrO, Mg2O; R = functional organic group) show multipurpose and multifunctional properties. If [Rfunction(O)PO3]2– is a fluorescent dye anion ([RdyeOPO3]2–), the IOH-NPs show blue, green, red, and near-infrared fluorescence. This is shown for [ZrO]2+[PUP]2–, [ZrO]2+[MFP]2–, [ZrO]2+[RRP]2–, and [ZrO]2+[DUT]2– (PUP = phenylumbelliferon phosphate, MFP = methylfluorescein phosphate, RRP = resorufin phosphate, DUT = Dyomics-647 uridine triphosphate). With pharmaceutical agents as functional anions ([RdrugOPO3]2–), drug transport and release of anti-inflammatory ([ZrO]2+[BMP]2–) and antitumor agents ([ZrO]2+[FdUMP]2–) with an up to 80% load of active drug is possible (BMP = betamethason phosphate, FdUMP = 5′-fluoro-2′-deoxyuridine 5′-monophosphate). A combination of fluorescent dye and drug anions is possible as well and shown for [ZrO]2+[BMP]2–0.996[DUT]2–0.004. Merging of functional anions, in general, results in [ZrO]2+([RdrugOPO3]1–x[RdyeOPO3]x)2– nanoparticles and is highly relevant for theranostics. Amine-based functional anions in [MgO]2+[RaminePO3]2– IOH-NPs, finally, show CO2 sorption (up to 180 mg g–1) and can be used for CO2/N2 separation (selectivity up to α = 23). This includes aminomethyl phosphonate [AMP]2–, 1-aminoethyl phosphonate [1AEP]2–, 2-aminoethyl phosphonate [2AEP]2–, aminopropyl phosphonate [APP]2–, and aminobutyl phosphonate [ABP]2–. All [M]2+[Rfunction(O)PO3]2– IOH-NPs are prepared via noncomplex synthesis in water, which facilitates practical handling and which is optimal for biomedical application. In sum, all IOH-NPs have very similar chemical compositions but can address a variety of different functions, including fluorescence, drug delivery, and CO2 sorption.
The durability of polymer electrolyte membrane fuel cells (PEMFC) is governed by a nonlinear coupling between system demand, component behavior, and physicochemical degradation mechanisms, occurring on timescales from the sub-second to the thousand-hour. We present a simulation methodology for assessing performance and durability of a PEMFC under automotive driving cycles. The simulation framework consists of (a) a fuel cell car model converting velocity to cell power demand, (b) a 2D multiphysics cell model, (c) a flexible degradation library template that can accommodate physically-based component-wise degradation mechanisms, and (d) a time-upscaling methodology for extrapolating degradation during a representative load cycle to multiple cycles. The computational framework describes three different time scales, (1) sub-second timescale of electrochemistry, (2) minute-timescale of driving cycles, and (3) thousand-hour-timescale of cell ageing. We demonstrate an exemplary PEMFC durability analysis due to membrane degradation under a highly transient loading of the New European Driving Cycle (NEDC).
In this paper, the correlation of the cyclic J-integral, ΔJ, and the cyclic crack-tip opening displacement, ΔCTOD, is studied in the presence of crack closure to assess the question if ΔJ describes the crack-tip opening displacement in this case. To this end, a method is developed to evaluate ΔJ numerically within finite-element calculations. The method is validated for an elastic–plastic material that exhibits Masing behavior. Different strain ranges and strain ratios are considered under fully plastic cyclic conditions including crack closure. It is shown that the cyclic J-integral is the parameter to determine the cyclic crack-tip opening displacement even in cases where crack closure is present.
Rubber materials are characterized by a variety of inelasticities such as softening behavior, hysteresis loops and permanent set. In order to calculate the inelastic material behavior, constitutive models, that describe rubber as a homogeneous continuum, have to make use of damping or friction elements.
On the nanoscale, there is no need to adopt such rheological models. Inelastic material behavior can be explained and simulated by a continuous rearrangement of bonds, in particular, the van der Waals interactions, and by the polymer chains transitioning between cis and trans equilibrium torsion angles. The discrete molecular dynamics simulations presented in this paper are performed in an explicit FEM environment using nonlinear but elastic force field potentials. From a structural mechanics point of view, topological changes of the polymer network can be interpreted as a sequence of local material instability problems due to negative tangential bond stiffnesses.
In order to obtain representative results within reasonable computational time, the model is optimized with respect to the number of atoms and the loading velocity. It is shown that by increasing the model size, the stress–strain curves become independent of both the atoms initial state and the strain amplitudes.
Instabilities of the interface between two thin liquid films under DC electroosmotic flow are investigated using linear stability analysis followed by an asymptotic analysis in the long-wave limit. The two-liquid system is bounded by two rigid plates which act as substrates. The Boltzmann charge distribution is considered for the two electrolyte solutions and gives rise to a potential distribution in these liquids. The effect of van der Waals interactions in these thin films is incorporated in the momentum equations through the disjoining pressure. Marginal stability and growth rate curves are plotted in order to identify the thresholds for the control parameters when instabilities set in. If the upper liquid is a dielectric, the applied electric field can have stabilizing or destabilizing effects depending on the viscosity ratio due to the competition between viscous and electric forces. For viscosity ratio equal to unity, the stability of the system gets disconnected from the electric parameters like interface zeta potential and electric double-layer thickness. As expected, disjoining pressure has a destabilizing effect, and capillary forces have stabilizing effect. The overall stability trend depends on the complex contest between all the above-mentioned parameters. The present study can be used to tune these parameters according to the stability requirement.
DEM–FEA estimation of pores arrangement effect on the compressive Young’s modulus for Mg foams
(2015)
This work reports the study of the effect of the pore arrangement on the compressive behavior of Mg foams with regular pore size and porosities ranging from 25% to 45%. Pore arrangements were modeled using Finite Element Analysis (FEA), with random and ordered models, and compared to the estimations obtained for a previous work. The coordinates of the random pore arrangements were firstly generated using Discrete Element Method (DEM), and used in a second stage for modeling the pores by FEA. Estimations were also compared to the experimental results for Mg foams obtained by means of powder metallurgy. Results show important drops in the Young’s moduli as the porosity increases for both, experimental results and FEA estimations. Estimations obtained using ordered pore arrangements presented significant differences when compared to the estimations acquired from models with random arrangements. The randomly arranged models represent more accurately the real topologies of the experimental metallic foams. The Young’s moduli estimated using these models were in excellent agreement with the experiments, whilst the estimations obtained using ordered models presented relative errors significantly higher. The importance of the use of more realistic FEA models for improving the predicting ability of this method was probed, for the study of the mechanical properties of metallic foams.
Adsorption of N2 and CO2 on Activated Carbon, AlO(OH) Nanoparticles, and AlO(OH) Hollow Spheres
(2015)
Adsorption behaviors of nitrogen and CO2 on Norit R1 Extra and AlO(OH) nanoparticles and hollow spheres were measured under different temperature and pressure conditions using a magnetic suspension balance. Independent from the substrate investigated, all isotherms increase at lower pressure, reach a maximum, and then decrease with increasing pressure. In addition, selected experimental data were correlated with different model approaches and compared with reliable literature data. In case of CO2 on AlO(OH), capillary condensation was observed at two defined temperatures. The results suggest that the conversion of the liquid into a supercritical adsorbate phase does not take place suddenly.
Chronic insomnia is defined by difficulties in falling asleep, maintaining sleep, and early morning awakening, and is coupled with daytime consequences such as fatigue, attention deficits, and mood instability. These symptoms persist over a period of at least 3 months (Diagnostic and Statistical Manual 5 criteria). Chronic insomnia can be a symptom of many medical, neurological, and mental disorders. As a disorder, it incurs substantial health-care and occupational costs, and poses substantial risks for the development of cardiovascular and mental disorders, including cognitive deficits. Family and twin studies confirm that chronic insomnia can have a genetic component (heritability coefficients between 42% and 57%), whereas the investigation of autonomous and central nervous system parameters has identified hyperarousal as a final common pathway of the pathophysiology, implicating an imbalance of sleep–wake regulation consisting of either overactivity of the arousal systems, hypoactivity of the sleep-inducing systems, or both. Insomnia treatments include benzodiazepines, benzodiazepine-receptor agonists, and cognitive behavioural therapy. Treatments currently under investigation include transcranial magnetic or electrical brain stimulation, and novel methods to deliver psychological interventions.
Since 2003, most European countries established heat health warning systems to alert the population to heat load. Heat health warning systems are based on predicted meteorological conditions outdoors. But the majority of the European population spends a substantial amount of time indoors, and indoor thermal conditions can differ substantially from outdoor conditions. The German Meteorological Service (Deutscher Wetterdienst, DWD) extended the existing heat health warning system (HHWS) with a thermal building simulation model to consider heat load indoors. In this study, the thermal building simulation model is used to simulate a standardized building representing a modern nursing home, because elderly and sick people are most sensitive to heat stress. Different types of natural ventilation were simulated. Based on current and future test reference years, changes in the future heat load indoors were analyzed. Results show differences between the various ventilation options and the possibility to minimize the thermal heat stress during summer by using an appropriate ventilation method. Nighttime ventilation for indoor thermal comfort is most important. A fully opened window at nighttime and the 2-h ventilation in the morning and evening are more sufficient to avoid heat stress than a tilted window at nighttime and the 1-h ventilation in the morning and the evening. Especially the ventilation in the morning seems to be effective to keep the heat load indoors low. Comparing the results for the current and the future test reference years, an increase of heat stress on all ventilation types can be recognized.
The following contribution deals with the experimental investigation and theoretical evaluation of fatigue crack growth under isothermal and non-isothermal conditions at the nickel alloy 617. The microstructure and mechanical properties of alloy 617 are influenced significantly by the thermal heat treatment and the following thermal exposure in service. Hence, a solution annealed and a long-time service exposed material condition is studied. The crack growth measurement is carried out by using an alternate current potential drop system, which is integrated into a thermomechanical fatigue (TMF) test facility. The measured fatigue crack growth rates results in a function of material condition, temperature and load waveform. Furthermore, the results of the non-isothermal tests depend on the phase between thermal and mechanical load (in-phase, out-of-phase). A fracture mechanic based, time dependent model is upgraded by an approach to consider environmental effects, where almost all model parameters represent directly measureable values. A consistent description of all results and a good correlation with the experimental data can be achieved.