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Bürstenlose Generatorsysteme mit doppelt gespeisten Kaskadenmaschinen werden zurzeit für die regenerative Energieerzeugung z. B. mit Windkraftanlagen untersucht. Sie sind eine Alternative zu Generatorsystemen mit doppelt gespeisten Induktionsmaschinen. Kaskadenmaschinen arbeiten mit zwei Drehfeldern verschiedener Polpaarzahl. Im Stator befinden sich zwei Wicklungen für die beiden Polpaarzahlen oder eine Wicklung zur gleichzeitigen Erzeugung der beiden Drehfelder mit getrennten Anschlüssen für die beiden Drehfelder. Der Rotor trägt eine in sich kurzgeschlossene Wicklung, die gleichzeitig mit beiden Drehfeldern verkettet ist und deren Strom beide Drehfelder gleichzeitig erzeugt. Der vorliegende Beitrag beschreibt wie die elektromagnetischeWirkung unsymmetrischer Rotorwicklungen für Kaskadenmaschinen mit der Drehfeldanalyse behandelt werden kann. Die Rotorwicklungen dienen dazu, gleichzeitig beide Grundfelder der Kaskadenmaschine zu erzeugen. Dazu sind sie z. T. mit Wicklungszweigen aufgebaut, die in verschiedenen Knoten zusammen geschaltet sind. Aus Sicht der Statorwicklungen sind sie unsymmetrisch aufgebaut. Unsymmetrische Rotorwicklungen treten auch in Induktions- und Synchronmaschinen auf, z. B. bei Wicklungsfehlern, Stabbrüchen oder bei unsymmetrischen Anlaufkäfigen. Mit dem hier dargestellten Rechenverfahren wird die elektromagnetische Kopplung zwischen den Wicklungszweigen und zur Statorwicklung erfasst.
Bürstenlose Generatorsysteme mit doppelt gespeisten Kaskadenmaschinen werden zzt. für die regenerative Energieerzeugung z. B. mit Windkraftanlagen untersucht. Sie sind eine Alternative zu Generatorsystemen mit doppelt gespeisten Induktionsmaschinen. Kaskadenmaschinen arbeiten mit zwei Drehfeldern verschiedener Polpaarzahl. Im Stator befinden sich zwei Wicklungen für die beiden Polpaarzahlen oder eine Wicklung zur gleichzeitigen Erzeugung der beiden Drehfelder mit getrennten Anschlüssen für die beiden Drehfelder. Der Rotor trägt eine in sich kurzgeschlossene Wicklung, die gleichzeitig mit beiden Drehfeldern verkettet ist und deren Strom beide Drehfelder gleichzeitig erzeugt. Dieser Bericht behandelt die Flussdichte- und Durchflutungsverhältnisse der Wicklungen in Stator und Rotor für Kaskadenmaschinen. Dazu werden die Durchflutungen der Statorwicklungen und der Rotorwicklung für die beiden Polpaarzahlen bestimmt und die für die Wicklungsverluste wirksame Gesamtdurchflutung für verschiedene Polzahlkombinationen ermittelt. Die Ergebnisse werden mit Induktionsmaschinen für eine Polzahl verglichen.
Powder bed-based additive manufacturing processes offer an extended freedom in design and enable the processing of metals, ceramics, and polymers with a high level of relative density. The latter is a prevalent measure of process and component quality, which depends on various input variables. A key point in this context is the condition of powder beds. To enhance comprehension of their particle-level formation and facilitate process optimization, simulations based on the Discrete Element Method are increasingly employed in research. To generate qualitatively as well as quantitatively reliable simulation results, an adaptation of the contact model parameterization is necessary. However, current adaptation methods often require the implementation of models that significantly increase computational effort, therefore limiting their applicability. To counteract this obstacle, a sophisticated formula-based adaptation and evaluation method is presented in this research. Additionally, the developed method enables accelerated parameter determination with limited experimental effort. Thus, it represents an integrative component, which supports further research efforts based on the Discrete Element Method by significantly reducing the parameterization effort. The universal nature of deducting this method also allows its adaptation to similar parameterization problems and its implementation in other fields of research.
Techno-economic analysis that allocate costs to the energy flows of energy systems are helpful to understand the formation of costs within processes and to increase the cost efficiency. For the economic evaluation, the usefulness or quality of the energy is of great importance. In exergy-based methods, this is considered by allocating costs to the exergy instead of energy. As exergy represents the ability of performing work, it is often named the useful part of energy. In contrast, the anergy, the part of energy, which cannot perform work, is often assumed to be not useful.
However, heat flows as used e.g. in domestic heating are always a mixture of a relative small portion of exergy and a big portion of anergy. Although of lower quality, the anergy is obviously useful for these applications. The question is, whether it makes sense to differentiate between exergy and anergy and take both properties into account for the economic evaluation.
To answer this question, a new methodical concept based on the definition of an anergy-exergy cost ratio is compared to the commonly applied approaches of considering either energy or exergy as the basis for economic evaluation. These three different approaches for the economic analysis of thermal energy systems are applied to an exemplary heating system with thermal storages. It is shown that the results of the techno-economic analysis can be improved by giving anergy an economic value and that the proposed anergy-cost ratio allows a flexible adaptation of the evaluation depending on the economic constraints of a system.
Parametric study of piezoresistive structures in continuous fiber reinforced additive manufacturing
(2024)
Recent advancements in fiber reinforced additive manufacturing leverage the piezoresistivity of continuous carbon fibers. This effect enables the fabrication of structural components with inherent piezoresistive properties suitable for load measurement or structural monitoring. These are achieved without necessitating additional manufacturing or assembly procedures. However, there remain unexplored variables within the domain of continuous fiber-reinforced additive manufacturing. Crucially, the roles of fiber curvature radii and sensing fiber bundle counts have yet to be comprehensively addressed. Additionally, the compression-sensitive nature of printed carbon fiber-reinforced specimens remains a largely unexplored research area. To address these gaps, this study presents experimental analyses on tensile and three-point flexural specimens incorporating sensing carbon fiber strands. All specimens were fabricated with three distinct curvature radii. For the tensile specimens, the number of layers was also varied. Sensing fiber bundles were embedded on both tensile and compression sides of the flexural specimens. Mechanical testing revealed a linear-elastic behavior in the specimens. It was observed that carbon fibers supported the majority of the load, leading to brittle fractures. The resistance measurements showed a dependence on both the number of sensing layers and the radius of curvature, and exhibited a slight decreasing trend in the cyclic tests. Compared with the sensors subjected to tensile stress, the sensors embedded on the compression side showed a lower gauge factor.
Compounds that exhibit the spin crossover effect are known to show a change of spin states through external stimuli. This reversible switching of spin states is accompanied by a change of the properties of the compound. Complexes, like iron (II)-triazole complexes, that exhibit this behavior at ambient temperature are often discussed for potential applications. In previous studies we synthesized iron (II)-triazole complexes and implemented them into electrospun nanofibers. We used Mössbauer spectroscopy in first studies to prove a successful implementation with maintaining spin crossover properties. Further studies from us showed that it is possible to use different electrospinning methods to either do a implementation or a deposition of the synthesized solid SCO material into or onto the polymer nanofibers. We now used a solvent in which both, the used iron (II)-triazole complex [Fe(atrz)3](2 ns)2 and three different polymers (Polyacrylonitrile, Polymethylmethacrylate and Polyvinylpyrrolidone), are soluble. This shall lead to a higher homogeneous distribution of the complex along the nanofibers. Mössbauer spectroscopy and other measurements are therefore in use to show a successful implementation without any significant changes to the complex.
Complexes like iron (II)-triazoles exhibit spin crossover behavior at ambient temperature and are often considered for possible application. In previous studies, we implemented complexes of this type into polymer nanofibers and first polymer-based optical waveguide sensor systems. In our current study, we synthesized complexes of this type, implemented them into polymers and obtained composites through drop casting and doctor blading. We present that a certain combination of polymer and complex can lead to composites with high potential for optical devices. For this purpose, we used two different complexes [Fe(atrz)3](2 ns)2 and [Fe(atrz)3]Cl1.5(BF4)0.5 with different polymers for each composite. We show through transmission measurements and UV/VIS spectroscopy that the optical properties of these composite materials can reversibly change due to the spin crossover effect.
The increasing variety of combinations of different building technology components offers a high potential for energy and cost savings in today's buildings. However, in most cases, this potential is not yet fully exploited due to the lack of intelligent supervisory control systems that are required to manage the complexity of the resulting overall systems. In this article, we present the implementation of a mixed-integer nonlinear model predictive control approach as a smart realtime building energy management system. The presented methodology is based on a forward-looking optimization of the overall energy costs. It takes into account energy demand forecasts and varying electricity market prices. We achieve real-time capability of the controller by applying a decomposition approach, which approximates the optimal solution of the underlying mixed-integer optimal control problem by convexification and rounding of the relaxed solution. The quality of the suboptimal solution is evaluated by comparison with the globally optimal solution obtained by the dynamic programming method. Based on a real-world scenario, we demonstrate that utilization of the real-time capable mixedinteger nonlinear model predictive control approach in a building control system leads to savings of 16% in the total operating costs and 13% in primary energy compared to the state-of-the-art control strategy without any loss of comfort for the residents.
Bürstenlose Generatorsysteme mit doppelt gespeisten Kaskadenmaschinen werden zzt. für die regenerative Energieerzeugung z. B. mit Windkraftanlagen untersucht. Sie sind eine Alternative zu Generatorsystemen mit doppelt gespeisten Induktionsmaschinen. Kaskadenmaschinen arbeiten mit zwei Drehfeldern verschiedener Polpaarzahl. Im Stator befinden sich zwei Wicklungen für die beiden Polpaarzahlen oder eine Wicklung zur gleichzeitigen Erzeugung der beiden Drehfelder mit getrennten Anschlüssen für die beiden Drehfelder. Der Rotor trägt eine in sich kurzgeschlossene Wicklung, die gleichzeitig mit beiden Drehfeldern verkettet ist und deren Strom beide Drehfelder gleichzeitig erzeugt. Dieser Bericht behandelt die sinnvollen Polpaarzahlen für Kaskadenmaschinen. Dazu werden die Polpaarzahlkombinationen hinsichtlich ihrer parasitären Effekte und Ausführungsmöglichkeiten qualitativ bewertet.
The miniaturized Mössbauer-spectrometer (MIMOS II), originally devised by Göstar Klingelhöfer, is further developed by the Renz group at the Leibniz University Hanover in cooperation with the Hanover University of Applied Sciences and Arts. A new processing unit with a two-dimensional (2D) data acquisition was developed by M. Jahns. The advantage of this data acquisition is that no thresholds need to be set before the measurement. The energy of each photon is determined and stored with the velocity of the drive. After the measurement, the relevant area can be selected for the Mössbauer spectrum. Now we have expanded the evaluation unit with a power supply for a MIMOS drive and a MIMOS PIN detector. So we have a very compact MIMOS transmissions measurement setup. With this setup it is possible to process the signals of two detectors serially. Currently we are working on a parallel signal processing.
Mixed-integer NMPC for real-time supervisory energy management control in residential buildings
(2023)
In recent years, building energy supply and distribution systems have become more complex, with an increasing number of energy generators, stores, flows, and possible combinations of operating modes. This poses challenges for supervisory control, especially when balancing the conflicting goals of maximizing comfort while minimizing costs and emissions to contribute to global climate protection objectives. Mixed-integer nonlinear model predictive control is a promising approach for intelligent real-time control that is able to properly address the specific characteristics and restrictions of building energy systems. We present a strategy that utilizes a decomposition approach, combining partial outer convexification with the Switch-Cost Aware Rounding procedure to handle switching behavior and operating time constraints of building components in real-time. The efficacy is demonstrated through practical applications in a single-family home with a combined heat and power unit and in a multi-family apartment complex with 18 residential units. Simulation studies show high correspondence to globally optimal solutions with significant cost savings potential of around 19%.
The aim of this cross-sectional study was to investigate associated factors of the severity of clinical mastitis (CM). Milk samples of 249 cases of CM were microbiologically examined, of which 27.2% were mild, 38.5% moderate, and 34.3% severe mastitis. The samples were incubated aerobically and anaerobically to investigate the role of aerobic and anaerobic microorganisms. In addition, the pathogen shedding was quantitatively examined, and animal individual data, outside temperature and relative humidity, were collected to determine associated factors for the severity of CM. The pathogen isolated the most was Escherichia coli (35.2%), followed by Streptococcus spp. (16.4%). Non-aureus staphylococci (NaS) (15.4%) and other pathogens (e.g., Staphylococcus aureus, coryneforms) (15.4%) were the pathogens that were isolated the most for mild mastitis. Moderate mastitis was mostly caused by E. coli (38%). E. coli was also the most common pathogen in severe mastitis (50.6%), followed by Streptococcus spp. (16.4%), and Klebsiella spp. (10.3%). Obligate anaerobes (Clostridium spp.) were isolated in one case (0.4%) of moderate mastitis. The mortality rate (deceased or culled due to the mastitis in the following two weeks) was 34.5% for severe mastitis, 21.7% for moderate mastitis, and 4.4% for mild mastitis. The overall mortality rate of CM was 21.1%. The pathogen shedding (back logarithmized) was highest for severe mastitis (55,000 cfu/mL) and E. coli (91,200 cfu/mL). High pathogen shedding, low previous somatic cell count (SCC) before mastitis, high outside temperature, and high humidity were associated with severe courses of mastitis.
The aim of this cross-sectional study was to investigate the occurrence of bacteremia in severe mastitis cases of dairy cows. Milk and corresponding blood samples of 77 cases of severe mastitis were bacteriologically examined. All samples (milk and blood) were incubated aerobically and anaerobically to also investigate the role of obligate anaerobic microorganisms in addition to aerobic microorganisms in severe mastitis. Bacteremia occurred if identical bacterial strains were isolated from milk and blood samples of the same case. In addition, pathogen shedding was examined, and the data of animals and weather were collected to determine associated factors for the occurrence of bacteremia in severe mastitis. If Gram-negative bacteria were detected in milk samples, a Limulus test (detection of endotoxins) was also performed for corresponding blood samples without the growth of Gram-negative bacteria. In 74 cases (96.1%), microbial growth was detected in aerobically incubated milk samples. The most-frequently isolated bacteria in milk samples were Escherichia (E.) coli (48.9%), Streptococcus (S.) spp. (18.1%), and Klebsiella (K.) spp. (16%). Obligatory anaerobic microorganisms were not isolated. In 72 cases (93.5%) of the aerobically examined blood samples, microbial growth was detected. The most-frequently isolated pathogens in blood samples were non-aureus Staphylococci (NaS) (40.6%) and Bacillus spp. (12.3%). The Limulus test was positive for 60.5% of cases, which means a detection of endotoxins in most blood samples without the growth of Gram-negative bacteria. Bacteremia was confirmed in 12 cases (15.5%) for K. pneumoniae (5/12), E. coli (4/12), S. dysgalactiae (2/12), and S. uberis (1/12). The mortality rate (deceased or culled) was 66.6% for cases with bacteremia and 34.1% for cases without bacteremia. High pathogen shedding and high humidity were associated with the occurrence of bacteremia in severe mastitis.
In this paper a new rotor position observer for permanent magnet synchronous machines (PMSM) based on an Extended-Kalman-Filter (EKF) is presented. With this method, just one single EKF is sufficent to evaluate the position information from electromotive force (EMF) and anisotropy. Thus, the PMSM can be controlled for the entire speed range without a position sensor and without the need to switch or synchronize between different observers. The approach covers online estimation of permanent magnetic field and mechanical load. The resulting EKF-based rotor position estimator is embedded in the existing cascaded control concept of the PMSM without need of additional angle trackers or signal filters. The experimental validation for the position sensorless control shows optimized dynamic behaviour.
To effectively prevent and control bovine mastitis, farmers and their advisors need to take infection pathways and durations into account. Still, studies exploring both aspects through molecular epidemiology with sampling of entire dairy cow herds over longer periods are scarce. Therefore, quarter foremilk samples were collected at 14-d intervals from all lactating dairy cows (n = 263) over 18 wk in one commercial dairy herd. Quarters were considered infected with Staphylococcus aureus, Streptococcus uberis, or Streptococcus dysgalactiae when ≥100 cfu/mL of the respective pathogen was detected, or with Staphylococcus epidermidis or Staphylococcus haemolyticus when ≥500 cfu/mL of the respective pathogen was detected. All isolates of the mentioned species underwent randomly amplified polymorphic DNA (RAPD)-PCR to explore strain diversity and to distinguish ongoing from new infections. Survival analysis was used to estimate infection durations. Five different strains of Staph. aureus were isolated, and the most prevalent strain caused more than 80% of all Staph. aureus infections (n = 46). In contrast, 46 Staph. epidermidis and 69 Staph. haemolyticus strains were isolated, and none of these caused infections in more than 2 different quarters. The 3 most dominant strains of Strep. dysgalactiae (7 strains) and Strep. uberis (18 strains) caused 81% of 33 and 49% of 37 infections in total, respectively. The estimated median infection duration for Staph. aureus was 80 d, and that for Staph. epidermidis and Staph. haemolyticus was 28 and 22 d, respectively. The probability of remaining infected with Strep. dysgalactiae or Strep. uberis for more than 84 and 70 d was 58.7 and 53.5%, respectively. Staphylococcus epidermidis and Staph. haemolyticus were not transmitted contagiously and the average infection durations were short, which brings into question whether antimicrobial treatment of intramammary infections with these organisms is justified. In contrast, infections with the other 3 pathogens lasted longer and largely originated from contagious transmission.
To design cost-effective prevention strategies against mastitis in dairy cow farms, knowledge about infection pathways of causative pathogens is necessary. Therefore, we investigated the reservoirs of bacterial strains causing intramammary infections in one dairy cow herd. Quarter foremilk samples (n = 8056) and milking- and housing-related samples (n = 251; from drinking troughs, bedding material, walking areas, cow brushes, fly traps, milking liners, and milker gloves), were collected and examined using culture-based methods. Species were identified with MALDI-TOF MS, and selected Staphylococcus and Streptococcus spp. typed with randomly amplified polymorphic DNA-PCR. Staphylococci were isolated from all and streptococci from most investigated locations. However, only for Staphylococcus aureus, matching strain types (n = 2) were isolated from milk and milking-related samples (milking liners and milker gloves). Staphylococcus epidermidis and Staphylococcus haemolyticus showed a large genetic diversity without any matches of strain types from milk and other samples. Streptococcus uberis was the only Streptococcus spp. isolated from milk and milking- or housing-related samples. However, no matching strains were found. This study underlines the importance of measures preventing the spread of Staphylococcus aureus between quarters during milking.
Antimicrobials are widely used to cure intramammary infections (IMI) in dairy cows during the dry period (DP). Nevertheless, the IMI cure is influenced by many factors and not all quarters benefit from antimicrobial dry cow treatment (DCT). To evaluate the true effect of antibiotic DCT compared to self-cure and the role of causative pathogens on the IMI cure, a retrospective cross-sectional study was performed. The analysis included 2987 quarters infected at dry-off (DO). Information on DCT, causative pathogens, somatic cell count, milk yield, amount of lactation, Body Condition Score, and season and year of DO were combined into categorical variables. A generalized linear mixed model with a random cow, farm and year effect and the binary outcome of bacteriological cure of IMI during the DP was conducted. In the final model, a significant effect (p < 0.05) on DP cure was seen for the DO season and the category of causative pathogens (categories being: Staphylococcus aureus, non-aureus staphylococci, streptococci, coliforms, ‘other Gram-negative bacteria’, ‘other Gram positive bacteria’, non-bacterial infections and mixed infections), while antibiotic DCT (vs. non-antibiotic DCT) only showed a significant effect in combination with the pathogen categories streptococci and ‘other Gram-positive bacteria’.
One of the main concerns of this publication is to furnish a more rational basis for discussing bioplastics and use fact-based arguments in the public discourse. Furthermore, “Biopolymers – facts and statistics” aims to provide specific, qualified answers easily and quickly for decision-makers in particular from public administration and the industrial sector. Therefore, this publication is made up like a set of rules and standards and largely foregoes textual detail. It offers extensive market-relevant and technical facts presented in graphs and charts, which means that the information is much easier to grasp. The reader can expect comparative market figures for various materials, regions, applications, process routes, agricultural land use, water use or resource consumption, production capacities, geographic distribution, etc.
During machine milking, pathogenic microorganisms can be transmitted from cow to cow through liners. Therefore, in Germany, a spray method for the intermediate disinfection of the milking cluster is often used for prevention. This method of cluster disinfection is easy to perform, requires little time and no extra materials, and the disinfection solution is safe from outside contamination in the spray bottle. Since no data on a systematic efficacy trial are available, the aim of this study was to determine the microbial reduction effect of intermediate disinfection. Therefore, laboratory and field trials were conducted. In both trials, two sprays of 0.85 mL per burst of different disinfectant solutions were sprayed into the contaminated liners. For sampling, a quantitative swabbing method using a modified wet–dry swab (WDS) technique based on DIN 10113-1: 1997-07 was applied. Thus, the effectiveness of disinfectants based on Peracetic Acid, Hydrogen Peroxide and Plasma-Activated Buffered Solution (PABS) was compared. In the laboratory trial, the inner surfaces of liners were contaminated with pure cultures of Escherichia (E.) coli, Staphylococcus (S.) aureus, Streptococcus (Sc.) uberis and Sc. agalactiae. The disinfection of the contaminated liners with the disinfectants resulted in a significant reduction in bacteria with values averaging 1 log for E. coli, 0.7 log for S. aureus, 0.7 log for Sc. uberis and 0.8 log for Sc. agalactiae. The highest reduction was obtained for contamination with E. coli (1.3 log) and Sc. uberis (0.8 log) when PABS was applied and for contamination with S. aureus (1.1 log) and Sc. agalactiae (1 log) when Peracetic Acid Solution (PAS) was used. Treatment with sterile water only led to an average reduction of 0.4 log. In the field trial, after the milking of 575 cows, the liners were disinfected and the total microorganism count from the liner surface was performed. The reduction was measured against an untreated liner within the cluster. Although a reduction in microorganisms was achieved in the field trial, it was not significant. When using PAS, a log reduction of 0.3 was achieved; when using PABS, a log reduction of 0.2 was obtained. The difference between the two disinfection methods was also not significant. Treatment with sterile water only led to a reduction of 0.1 log. The results show that spray disinfection under these circumstances does result in a reduction in the bacteria on the milking liner surface, but for effective disinfection a higher reduction would be preferred.
One of the main concerns of this publication is to furnish a more rational basis for discussing bioplastics and use fact-based arguments in the public discourse. Furthermore, “Biopolymers – facts and statistics” aims to provide specific, qualified answers easily and quickly for decision-makers in particular from public administration and the industrial sector. Therefore, this publication is made up like a set of rules and standards and largely foregoes textual detail. It offers extensive market-relevant and technical facts presented in graphs and charts, which means that the information is much easier to grasp. The reader can expect comparative market figures for various materials, regions, applications, process routes, agricultural land use, water use or resource consumption, production capacities, geographic distribution, etc.
We present a methodology based on mixed-integer nonlinear model predictive control for a real-time building energy management system in application to a single-family house with a combined heat and power (CHP) unit. The developed strategy successfully deals with the switching behavior of the system components as well as minimum admissible operating time constraints by use of a special switch-cost-aware rounding procedure. The quality of the presented solution is evaluated in comparison to the globally optimal dynamic programming method and conventional rule-based control strategy. Based on a real-world scenario, we show that our approach is more than real-time capable while maintaining high correspondence with the globally optimal solution. We achieve an average optimality gap of 2.5% compared to 20% for a conventional control approach, and are faster and more scalable than a dynamic programming approach.
Subclinical mastitis in heifers during early lactation affects udder health, future milk production and, therefore, the risk of premature culling. The aim of this cross-sectional study was to identify pre- and post-partum risk factors associated with a high heifer mastitis rate (HMR), and to find out which period (either pre- or post-partum) contains more risk factors and consequently should be the focus of mastitis control in heifers. A total of 77 herds were included in this study and the potential animal- and farm-related risk factors were recorded during a one-time farm visit. The HMR was provided by the dairy herd improvement test (DHI) as the annual average of the past 11 DHIs. For this study, data were analyzed in two models using generalized linear models. Each model examined the association between possible risk factors and HMR, one including only prepartum risk factors and the other one only post-partum risk factors. One identified pre-partum risk factor was the proportion of udder-healthy cows in the herd. Post-partum risk factors were the type of teat cleaning procedure before milking, teat disinfection, treatment of mastitis in heifers, a body condition score (BCS) of >3.0 in fresh heifers, and the combination of a teat cleaning procedure with a teat disinfectant. The results show the importance of the period shortly after calving for udder health in heifers, as four of the five significant risk factors were identified in this period and three of them were related to the milking process. However, further research with a higher number of herds is needed to minimize individual herd effects.
Recent research efforts have highlighted the potential of hybrid composites in the context of additive manufacturing. The use of hybrid composites can lead to an enhanced adaptability of the mechanical properties to the specific loading case. Furthermore, the hybridization of multiple fiber materials can result in positive hybrid effects such as increased stiffness or strength. In contrast to the literature, where only the interply and intrayarn approach has been experimentally validated, this study presents a new intraply approach, which is experimentally and numerically investigated. Three different types of tensile specimens were tested. The non-hybrid tensile specimens were reinforced with contour-based fiber strands of carbon and glass. In addition, hybrid tensile specimens were manufactured using an intraply approach with alternating carbon and glass fiber strands in a layer plane. In addition to experimental testing, a finite element model was developed to better understand the failure modes of the hybrid and non-hybrid specimens. The failure was estimated using the Hashin and Tsai–Wu failure criteria. The specimens showed similar strengths but greatly different stiffnesses based on the experimental results. The hybrid specimens demonstrated a significant positive hybrid effect in terms of stiffness. Using FEA, the failure load and fracture locations of the specimens were determined with good accuracy. Microstructural investigations of the fracture surfaces showed notable evidence of delamination between the different fiber strands of the hybrid specimens. In addition to delamination, strong debonding was particularly evident in all specimen types.
We present a novel long short-term memory (LSTM) approach for time-series prediction of the sand demand which arises from preparing the sand moulds for the iron casting process of a foundry. With our approach, we contribute to qualify LSTM and its combination with feedback-corrected optimal scheduling for industrial processes.
The sand is produced in an energy intensive mixing process which is controlled by optimal scheduling. The optimal scheduling is solved for a fixed prediction horizon. One major influencing factor is the sand demand, which is highly disturbed, for example due to production interruptions. The causes of production interruptions are in general physically unknown. We assume that information about the future behavior of the sand demand is included in current and past process data. Therefore, we choose LSTM networks for predicting the time-series of the sand demand.
The sand demand prediction is performed by our multi model approach. This approach outperforms the currently used naive estimation, even when predicting far into the future. Our LSTM based prediction approach can forecast the sand demand with a conformity up to 38 % and a mean value accuracy of approximately 99%. Simulating the optimal scheduling with sand demand prediction leads to an improvement in energy savings of approximately 1.1% compared to the naive estimation. The application of our novel approach at the real production plant of a foundry proves the simulation results and verifies the capability of our approach.
The optimization of lubricated sealing systems with respect to the stick-slip effect requires a friction model that describes the complex friction behavior in the lubricated contact area. This paper presents an efficient dynamic friction model based on the Stribeck curve, which allows to investigate the influencing parameters through finite element (FE) simulations. The simulation of a tribometer test using this friction model proofs that the model correlates well with the tribometer test results. It is shown that the system stiffness has a significant influence on the stick-slip tendency of the system.
Although Corynebacterium spp. can be regularly associated with subclinical and clinical mastitis cases in dairy cows, knowledge on their reservoirs in dairy farms is sparse. Therefore, samples were collected at 10 visits with 14 day intervals from bedding material (n = 50), drinking troughs (n = 20), different walking areas (n = 60), cow brushes (n = 8), fly traps (n = 4), the passage to pasture (n = 9) as well as milking liners (n = 80) and milker gloves (n = 20) in one dairy cow farm. Additionally, quarter foremilk samples from all lactating cows (approximately 200) were collected at each visit. All samples underwent microbiological examination and cultured isolates were identified using MALDI-TOF MS. Most Corynebacterium spp. that were cultivated from milk were also isolated from the housing environment and milking-related niches (C. amycolatum, C. confusum, C. stationis, C. variabile, C. xerosis) or from milking-related niches only (C. frankenforstense, C. pilosum, C. suicordis). C. bovis was not cultivated from any environmental niche, while being the dominant species in milk samples. This study demonstrates that many Corynebacterium spp. present in milk samples can also be isolated from the cows’ environment. For C. bovis, the most relevant Corynebacterium species with regard to intramammary infections, it indicates that environmental reservoirs are of little relevance.
We report velocity-dependent internal energy distributions of nitric oxide molecules, NO, scattered off graphene supported on gold to further explore the dynamics of the collision process between NO radicals and graphene. These experiments were performed by directing a molecular beam of NO onto graphene in a surface-velocity map imaging setup, which allowed us to record internal energy distributions of the NO radicals as a function of their velocity. We do not observe bond formation but (1) major contributions from direct inelastic scattering and (2) a smaller trapping–desorption component where some physisorbed NO molecules have residence times on the order of microseconds. This is in agreement with our classical molecular dynamics simulations which also observe a small proportion of two- and multi-bounce collisions events but likewise a small proportion of NO radicals trapped at the surface for the entire length of the molecular dynamics simulations (a few picoseconds). Despite a collision energy of 0.31 eV, which would be sufficient to populate NO(v = 1), we do not detect vibrationally excited nitric oxide.
This paper proposes an extended Petri net formalism as a suitable language for composing optimal scheduling problems of industrial production processes with real and binary decision variables. The proposed approach is modular and scalable, as the overall process dynamics and constraints can be collected by parsing of all atomic elements of the net graph. To conclude, we demonstrate the use of this framework for modeling the moulding sand preparation process of a real foundry plant.
Coaxial Laser wire Direct Energy Deposition (L-DED) promises a direction-independent buildup due to a centric supply of the welding material. To fabricate Functionally Graded Materials (FGMs), a processing head was designed that is capable of supplying two wire materials into the processing zone. This study investigates the direction dependency of welding seams produced by two 1.4718 metal wires with a diameter of 0.8 mm in a coaxial laser setup using three separately controllable single laser beams with a maximum combined laser power of 660 W. The welding wires are supplied simultaneously to the laser spot under an incidence angle of 3.5° to the middle axis of the processing head. The seam geometry is investigated using a confocal laserscanning-microscope. A comparison of the height, width and macroscopic seam geometry reveals the influence of the welding direction on the seam geometry and quality in Laser Double wire Direct Energy Deposition (LD-DED).
A proven method to enhance the mechanical properties of additively manufactured plastic parts is the embedding of continuous fibers. Due to its great flexibility, continuous fiber-reinforced material extrusion allows fiber strands to be deposited along optimized paths. Nevertheless, the fibers have so far been embedded in the parts contour-based or on the basis of regular patterns. The outstanding strength and stiffness properties of the fibers in the longitudinal direction cannot be optimally utilized. Therefore, a method is proposed which allows to embed fibers along the principal stresses into the parts in a load-oriented manner. A G-code is generated from the calculated principal stress trajectories and the part geometry, which also takes into account the specific restrictions of the manufacturing technology used. A distinction is made between fiber paths and the matrix so that the average fiber volume content can be set in a defined way. To determine the mechanical properties, tensile and flexural tests are carried out on specimens consisting of carbon fiber-reinforced polyamide. In order to increase the influence of the principal stress-based fiber orientation, open-hole plates are used for the tensile tests, as this leads to variable stresses across the cross section. In addition, a digital image correlation system is used to determine the deformations during the mechanical tests. It was found that the peak load of the optimized open-hole plates was greater by a factor of 3 and the optimized flexural specimens by a factor of 1.9 than the comparison specimens with unidirectional fiber alignment.
We performed classical molecular dynamics simulations to model the scattering process of nitric oxide, NO, off graphene supported on gold. This is motivated by our desire to probe the energy transfer in collisions with graphene. Since many of these collision systems comprising of graphene and small molecules have been shown to scatter non-reactively, classical molecular dynamics appear to describe such systems sufficiently. We directed thousands of trajectories of NO molecules onto graphene along the surface normal, while varying impact position, but also speed, orientation, and rotational excitation of the nitric oxide, and compare the results with experimental data. While experiment and theory do not match quantitatively, we observe agreement that the relative amount of kineti cenergy lost during the collision increases with increasing initial kinetic energy of the NO. Furthermore, while at higher collision energies, all NO molecules lose some energy, and the vast majority of NO is scattered back, in contrast at low impact energies, the fraction of those nitric oxide molecules that are trapped at the surface increases, and some NO molecules even gain some kinetic energy during the collision process. The collision energy seems to preferentially go into the collective motion of the carbon atoms in the graphene sheet.
As part of the European Network for Optimization of Veterinary Antimicrobial Treatment (ENOVAT), a webinar on the topic “Mastitis Treatment in Lactation” was held, in which eight mastitis experts from different European countries (Spain, The Netherlands, Estonia, Ireland, Poland, Finland, Germany, and Italy) presented their treatment approaches for clinical mastitis in lactation. The aim of this study was to compare the therapeutic approaches to identify commonalities and differences. In all eight participating countries, the decision to start treatment is usually made by the veterinarians, while the farm personnel are responsible for treatment administration. Antibiotic treatment is then typically administered intramammarily. The treatment duration often depends on the label instructions and is frequently extended if Staphylococcus aureus or Streptococcus uberis is involved. Administering supportive therapy, especially non-steroidal anti-inflammatory drugs (NSAIDs) is an established practice in all countries. Penicillin is the first-choice drug for the treatment of mastitis in an increasing number of countries. The use of critically important antimicrobials (CIAs) such as quinolones and third- and fourth-generation cephalosporins is at a low level in Finland and The Netherlands. In Estonia, Germany, Italy, and Spain, the use of CIAs is declining and is only allowed if milk samples are analyzed in advance following the legal framework. Systems for monitoring antibiotic use are being introduced in more and more countries. This exchange of different views will help the European countries to move towards a common high standard of antimicrobial stewardship in veterinary medicine.
Severe mastitis can lead to considerable disturbances in the cows’ general condition and even to septicemia and death. The aim of this cross-sectional study was to identify factors associated with the severity of the clinical expression of mastitis. Streptococcus (Str.) uberis (29.9%) was the most frequently isolated pathogen, followed by coliform bacteria (22.3%). The majority of all mastitis cases (n = 854) in this study were either mild or moderate, but 21.1% were severe. It can be deduced that the combination of coliform pathogens and increasing pathogen shedding of these showed associations with severe mastitis. Furthermore, animal-related factors associated with severe disease progression were stages of lactation, and previous diseases in the period prior to the mastitis episode. Cows in early lactation had more severe mastitis. Ketosis and uterine diseases in temporal relation to the mastitis were associated with more severe mastitis in the diseased cows. Hypocalcemia was significantly associated with milder mastitis. As another factor, treatment with corticosteroids within two weeks before mastitis was associated with higher severity of mastitis. Knowledge of these risk factors may provide the basis for randomized controlled trials of the exact influence of these on the severity of mastitis.
Continuous Fiber-Reinforced Material Extrusion with Hybrid Composites of Carbon and Aramid Fibers
(2022)
An existing challenge in the use of continuous fiber reinforcements in additively manufactured parts is the limited availability of suitable fiber materials. This leads to a reduced adaptability of the mechanical properties to the load case. The increased design freedom of additive manufacturing allows the flexible deposition of fiber strands at defined positions, so that even different fiber materials can be easily combined in a printed part. In this work, therefore, an approach is taken to combine carbon and aramid fibers in printed composite parts to investigate their effects on mechanical properties. For this purpose, tensile, flexural and impact tests were performed on printed composite parts made of carbon and aramid fibers in a nylon matrix with five different mixing ratios. The tests showed that the use of hybrid composites for additive manufacturing is a reasonable approach to adapt the mechanical properties to the loading case at hand. The experiments showed that increasing the aramid fiber content resulted in an increase in impact strength, but a decrease in tensile and flexural strength and a decrease in stiffness. Microstructural investigations of the fracture surfaces showed that debonding and delamination were the main failure mechanisms. Finally, Rule of Hybrid Mixture equations were applied to predict the mechanical properties at different mixture ratios. This resulted in predicted values that differed from the experimentally determined values by an average of 5.6%.
Corynebacterium spp. are frequently detected in bovine quarter milk samples, yet their impact on udder health has not been determined completely. In this longitudinal study, we collected quarter milk samples from a dairy herd of approximately 200 cows, ten times at 14 d intervals. Bacteriologically, Catalase-positive and Gram-positive rods were detected in 22.7% of the samples. For further species diagnosis, colonies were analyzed by MALDITOF MS. Corynebacterium bovis, C. amycolatum, C. xerosis and 10 other Corynebacterium spp. were detected. The three aforementioned species accounted for 88.4%, 8.65% and 0.94% of all cultured Corynebacterium spp., respectively. For further evaluation of infection dynamics, the following three infection definitions were applied: A (2/3 consecutive samples positive for the same species), B (≥1000 cfu/mL in one sample), C (isolated from a clinical mastitis case). Infections according to definition B occurred most frequently and clinical mastitis with Corynebacterium spp. occurred once during sampling. Life tables were used to determine the duration of infection. According to infection definition A, infection durations of 111 d and 98 d were obtained for C. bovis and C. amycolatum, respectively. Exemplarily, longer lasting infections were examined for their strain diversity by RAPD PCR. A low strain diversity was found in the individual quarters that indicates a longer colonization of the udder parenchyma by C. bovis and C. amycolatum.
We describe an experimental approach to the determination of the nascent internal state distribution of gas-phase products of a gas–liquid interfacial reaction. The system chosen for study is O(³P) atoms with the surface of liquid deuterated squalane, a partially branched long-chain saturated hydrocarbon, C₃₀D₆₂. The nascent OD products are detected by laser-induced fluorescence. Both OD (v′=0) and (v′=1) were observed in significant yield. The rotational distributions in both vibrational levels are essentially the same, and are characteristic of a Boltzmann distribution at a temperature close to that of the liquid surface. This contrasts with the distributions in the corresponding homogeneous gas-phase reactions. We propose a preliminary interpretation in terms of a dominant trapping-desorption mechanism, in which the OD molecules are retained at the surface sufficiently long to cause rotational equilibration but not complete vibrational relaxation. The significant yield of vibrationally excited OD also suggests that the surface is not composed entirely of –CD₃ endgroups, but that secondary and/or tertiary units along the backbone are exposed.
Energy- and angle-resolved photofragment distributions for ground-state Cl (²P₃/₂) and spin–orbit excited Cl* (²P₁/₂) have been recorded using the velocity map imaging technique after photodissociation of chloroform at wavelengths of 193 and ∼235 nm. Translational energy distributions are rather broad and peak between 0.6 and 1.0 eV. The spin–orbit branching ratios [Cl*]/[Cl] are 1 and 0.3 at 193 and 235 nm, respectively, indicating the involvement of two or more excited state surfaces. Considering the anisotropy parameters and branching ratios collectively, we conclude that the reaction at 193 nm takes place predominantly on the ¹Q₁ surface, while the ³Q₁ surface gains importance at lower dissociation energies around 235 nm.
We have combined the velocity map imaging technique with time-of-flight measurements to study the surface photochemistry of KBr single crystals. This approach yields 3-dimensional velocity distributions of Br atoms resulting from 193 nm photodesorption. The velocity distributions indicate that at least two non-thermal mechanisms contribute to the photodesorption dynamics. Our experimental geometry also allows us to measure the Br(²P₃⁄₂):Br(²P₁⁄₂) branching ratio, which is found to be 24:1.
The effects of surface temperature on the gas-liquid interfacial reaction dynamics of O(³P)+squalane
(2005)
OH/OD product state distributions arising from the reaction of gas-phase O(³P) atoms at the surface of the liquid hydrocarbon squalane C₃₀H₆₂/C₃₀D₆₂ have been measured. The O(³P) atoms were generated by 355 nm laser photolysis of NO₂ at a low pressure above the continually refreshed liquid. It has been shown unambiguously that the hydroxyl radicals detected by laser-induced fluorescence originate from the squalane surface. The gas-phase OH/OD rotational populations are found to be partially sensitive to the liquid temperature, but do not adapt to it completely. In addition, rotational temperatures for OH/OD(v′=1) are consistently colder (by 34±5 K) than those for OH/OD(v′=0). This is reminiscent of, but less pronounced than, a similar effect in the well-studied homogeneous gas-phase reaction of O(³P) with smaller hydrocarbons. We conclude that the rotational distributions are composed of two different components. One originates from a direct abstraction mechanism with product characteristics similar to those in the gas phase. The other is a trapping-desorption process yielding a thermal, Boltzmann-like distribution close to the surface temperature. This conclusion is consistent with that reached previously from independent measurements of OH product velocity distributions in complementary molecular-beam scattering experiments. It is further supported by the temporal profiles of OH/OD laser-induced fluorescence signals as a function of distance from the surface observed in the current experiments. The vibrational branching ratios for (v′=1)/(v′=0) for OH and OD have been found to be (0.07±0.02) and (0.30±0.10), respectively. The detection of vibrationally excited hydroxyl radicals suggests that secondary and/or tertiary hydrogen atoms may be accessible to the attacking oxygen atoms.
The authors describe the application of a combination of velocity map imaging and time-of-flight (TOF) techniques to obtain three-dimensional velocity distributions for surface photodesorption. They have established a systematic alignment procedure to achieve correct and reproducible experimental conditions. It includes four steps: (1) optimization of the velocity map imaging ion optics’ voltages to achieve optimum velocity map imaging conditions; (2) alignment of the surface normal with the symmetry axis (ion flight axis) of the ion optics; (3) determination of TOF distance between the surface and the ionizing laser beam; (4) alignment of the position of the ionizing laser beam with respect to the ion optics. They applied this set of alignment procedures and then measured Br(²P₃/₂) (Br) and Br(²P₁/₂) (Br∗) atoms photodesorbing from a single crystal of KBr after exposure to 193 nm light. They analyzed the velocity flux and energy flux distributions for motion normal to the surface. The Br∗ normal energy distribution shows two clearly resolved peaks at approximately 0.017 and 0.39 eV, respectively. The former is slightly faster than expected for thermal desorption at the surface temperature and the latter is hyperthermal. The Br normal energy distribution shows a single broad peak that is likely composed of two hyperthermal components. The capability that surface three-dimensional velocity map imaging provides for measuring state-specific velocity distributions in all three dimensions separately and simultaneously for the products of surface photodesorption or surface reactions holds great promise to contribute to our understanding of these processes.
Recent progress that has been made towards understanding the dynamics of collisions at the gas–liquid interface is summarized briefly. We describe in this context a promising new approach to the experimental study of gas–liquid interfacial reactions that we have introduced. This is based on laser-photolytic production of reactive gas-phase atoms above the liquid surface and laser-spectroscopic probing of the resulting nascent products. This technique is illustrated for reaction of O(³P) atoms at the surface of the long-chain liquid hydrocarbon squalane (2,6,10,15,19,23-hexamethyltetracosane). Laser-induced fluorescence detection of the nascent OH has revealed mechanistically diagnostic correlations between its internal and translational energy distributions. Vibrationally excited OH molecules are able to escape the surface. At least two contributions to the product rotational distributions are identified, confirming and extending previous hypotheses of the participation of both direct and trapping-desorption mechanisms. We speculate briefly on future experimental and theoretical developments that might be necessary to address the many currently unanswered mechanistic questions for this, and other, classes of gas–liquid interfacial reaction.
Background: This basically anatomical study focuses on two items; firstly, the establishment of a system for the cartographic subdivision of the neopallium; secondly, the topographical correlation of extracranial landmarks and intracranial sites on the neopallium.
Materials and methods: The surface of the neopallium was subdivided into 15 sectors with reference to a newly introduced pattern of Primary Sulci. The topographical link between extracranial landmarks and certain intracranial sites (i.e. neopallium sectors) was elaborated by using a simple stereotactic device and a computer-assisted measurement device. Measurements were performed between points on the head's outer surface and on the isolated brain.
Results and Conclusions: The introduction of an anatomical three-dimensional coordinate system was an essential key issue for this investigation. This setting facilitated the measurements and calculations of the so-called indirect distances that were characterised by their alignment along the three orthogonal axes (x, y, z) of the anatomical coordinate system. The inter-individual comparison (16 adult horses [Equus caballus]) of the indirect distances revealed that each sector centre lay within a distinct morphometric residence area. The measured and calculated data also showed that each sector centre could be assigned to its proper extracranial landmark that - in comparison with other landmarks - was best suited for the optimal allocation of the sector centre point.
Molecular hydrogen production from amorphous solid water during low energy electron irradiation
(2017)
This work investigates the production of molecular hydrogen isotopologues (H2, HD, and D2) during low energy electron irradiation of layered and isotopically labelled thin films of amorphous solid water (ASW) in ultrahigh vacuum. Experimentally, the production of these molecules with both irradiation time and incident electron energy in the range 400 to 500 eV is reported as a function of the depth of a buried D2O layer in an H2O film. H2 is produced consistently in all measurements, reflecting the H2O component of the film, though it does exhibit a modest reduction in intensity at the time corresponding to product escape from the buried D2O layer. In contrast, HD and D2 production exhibit peaks at times corresponding to product escape from the buried D2O layer in the composite film. These features broaden the deeper the HD or D2 is formed due to diffusion. A simple random-walk model is presented that can qualitatively explain the appearance profile of these peaks as a function of the incident electron penetration.
Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles
(2016)
We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm−1, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.
The velocity distribution of He atoms evaporating from a slab of liquid dodecane has been simulated. The distribution composed of ∼10 000 He trajectories is shifted to fractionally faster velocities as compared to a Maxwell–Boltzmann distribution at the temperature of the liquid dodecane with an average translational energy of 1.05 × 2RT (or 1.08 × 2RT after correction for a cylindrical liquid jet), compared to the experimental work by Nathanson and co-workers (1.14 × 2RT) on liquid jets. Analysis of the trajectories allows us to infer mechanistic information about the modes of evaporation, and their contribution to the overall velocity distribution.
A novel method has been implemented to prepare metal oxide nanopowders covered with known quantities of adsorbed water; we subsequently studied the γ-radiolysis of ZrO2 nanopowders covered with H2O layers. H2 yields from the adsorbed water radiolysis are of importance in multiple industrial contexts – the nuclear industry being a prime example. Measured H2 yields at water coverages of just below and above one monolayer are around 350 times greater than for neat water, but these yields decrease rapidly with increasing water loading of the ZrO2 nanoparticles, approaching the yield of bulk water at coverages of tens of water layers. The observed plateau of the yields at 0.5 to 2.0 monolayers coverage can be explained by the ease with which electronic excitations in the ZrO2 can be transferred across the interface to the first one or two adsorbed water layers. However, with increasing water loading, energy transfer to water layers further away from the interface becomes less efficient, and above ~30 water layers, most of the water is not affected by any exciton formation in the ZrO2.
This study is concerned with the early stages of hydrogen embrittlement on an atomistic scale. We employed density functional theory to investigate hydrogen diffusion through the (100), (110) and (111) surfaces of γ-Fe. The preferred adsorption sites and respective energies for hydrogen adsorption were established for each plane, as well as a minimum energy pathway for diffusion. The H atoms adsorb on the (100), (110) and (111) surfaces with energies of ∼4.06 eV, ∼3.92 eV and ∼4.05 eV, respectively. The barriers for bulk-like diffusion for the (100), (110) and (111) surfaces are ∼0.6 eV, ∼0.5 eV and ∼0.7 eV, respectively. We compared these calculated barriers with previously obtained experimental data in an Arrhenius plot, which indicates good agreement between experimentally measured and theoretically predicted activation energies. Texturing austenitic steels such that the (111) surfaces of grains are preferentially exposed at the cleavage planes may be a possibility to reduce hydrogen embrittlement.
The adsorption of O atoms on the Fe(1 1 0) surface has been investigated by density functional theory for increasing degrees of oxygen coverage from 0.25 to 1 monolayer, to follow the evolution of the Osingle bondFe(1 1 0) system into an FeO(1 1 1)-like monolayer. We found that the quasi-threefold site is the most stable adsorption site for all coverages, with adsorption energies of ∼2.8–4.0 eV per O atom. Oxygen adsorption results in surface geometrical changes such as interlayer relaxation and buckling, the latter of which decreases with coverage. The calculated vibrational frequencies range from 265 to 470 cm−1 for the frustrated translational modes and 480–620 cm−1 for the stretching mode, and hence are in good agreement with the experimental values reported for bulk FeO wüstite. The hybridization of the oxygen 2p and iron 3d orbitals increases with oxygen coverage, and the partial density of states for the Osingle bondFe(1 1 0) system at full coverage resembles the one reported in the literature for bulk FeO. These results at full oxygen coverage point to the incipient formation of an FeO(1 1 1)-like monolayer that would eventually lead to the bulk FeO oxide layer.
The effect of magnetism on hydrogen adsorption and subsurface diffusion through face-centred cubic (fcc) γ-Fe(0 0 1) was investigated using spin-polarised density functional theory (s-DFT). The non-magnetic (NM), ferromagnetic (FM), and antiferromagnetic single (AFM1) and double layer (AFMD) structures were considered. For each magnetic state, the hydrogen preferentially adsorbs at the fourfold site, with adsorption energies of 4.07, 4.12, 4.03 and 4.05 eV/H atom for the NM, FM, AFM1 and AFMD structures. A total barrier of 1.34, 0.90, 1.32 and 1.25 eV and a bulk-like diffusion barrier of 0.6, 0.2, 0.4 and 0.3 eV were calculated for the NM, FM, AFM1 and AFMD magnetic states. The Fe atoms nearest to the H atom exhibited a reduced magnetic moment, whereas the next-nearest neighbour Fe atoms exhibited a non-negligible local perturbation in the magnetic moment. The presence of magnetically ordered structures has a minimal influence on the minimum energy path for H diffusion through the lattice and on the adsorption of H atoms on the Fe(0 0 1) surface, but we computed a significant reduction of the bulk-like diffusion barriers with respect to the non-magnetic state of fcc γ-Fe.