bluuebunny/crossref_metadata_2025 huggingface dataset:
Improving catalytic performance via induction heating: selective oxidation of H2S on a nitrogen-doped carbon catalyst as a model reaction
Authors: Wang Wei , Duong-Viet Cuong , Truong-Phuoc Lai , Truong-Huu Tri , M. Nguyen Hoang , Nguyen-Dinh Lam , Liu Yuefeng , Pham-Huu Cuong
Published: December 2022

Macroscopic nitrogen-doped mesoporous carbon-coated SiC exhibited excellent catalytic performance for the selective oxidation of H2S into sulfur under challenging reaction conditions via induction heating.
Active therapy based on the byproducts of micro/nanomotors
Authors: Liang Haiying , Peng Fei , Tu Yingfeng
Published: December 2022

This minireview summarizes the current progress in active therapy based on the byproducts produced or generated during the motion process of micro/nanomotors.
Cobalt(iii)-catalyzed weakly coordinating arylurea-directed regioselective mono-olefination
Authors: Shen Shuo-Jie , Zhang Zhen , Gu Yi , Gu Cheng-Hao , Yang Xu , Xu Hua-Jin , Hu Yi
Published: December 2022

Air-stable, earth-abundant cobalt(iii)-catalyzed regioselective mono-olefination of arenes directed by urea under mild conditions through a cross-dehydrogenative coupling process have been developed.
Toughening polylactide with nonlinear, degradable analogues of PEG and its copolymers
Authors: Li Huanting , Yan Yuhua , jiang Xing , Lin Jingjing , Li Minfeng
Published: December 2022

P(VL-Teg), a non-linear analogue of PEG, and its block copolymers are effective additives for PLA toughening without a significant loss of elastic modulus due to their branched molecular architecture.
Thermally-induced intramolecular [2 + 2] cycloaddition of allene-methylenecyclopropanes: expedient access to two separable spiropolycyclic heterocycles
Authors: Li Min , Wei Yin , Shi Min
Published: December 2022

A thermally-induced intramolecular cycloaddition of allene-MCPs has been developed for the easy access to two nitrogen containing spiro[bicyclo[3.2.0]heptane-6,1′-cyclopropane] heterocycles and spiroheptane-2,1′-cyclopropane heterocycles in excellent total yields.
Bond dissociation energies of X–H bonds in proteins
Authors: Treyde Wojtek , Riedmiller Kai , Gräter Frauke
Published: December 2022

A complete dataset of bond dissociation energies of X–H bonds in amino acids is reported, calculated using state of the art DFT methods. It shall aid interpreting experiments or predicting reactivity via machine learning.
Phosphorus grafted chitosan functionalized graphene oxide-based nanocomposite as a novel flame-retardant material for textile and wood
Authors: Nakhate Akhil V. , Pethsangave Dattatray A. , Yadav Ganapati D. , Some Surajit , Tekade Pradip V.
Published: December 2022

This is the first-ever novel approach to preparing a phosphorus-modified graphene oxide chitosan nanocomposite using a simple, low-cost synthetic route in comparison to prior work with a potential application as a flame retardant for fire prevention.
Real-time, smartphone-based processing of lateral flow assays for early failure detection and rapid testing workflows
Authors: Colombo Monika , Bezinge Léonard , Rocha Tapia Andres , Shih Chih-Jen , de Mello Andrew J. , Richards Daniel A.
Published: December 2022

Herein we show that real-time analysis of lateral flow assays can be leveraged to detect test failures, decrease time-to-result, and improve testing throughput.
Plastic pollution: the science we need for the planet we want
Authors: Courtene-Jones Winnie , Clark Nathaniel J. , Thompson Richard C.
Published: December 2022

Plastics are incredibly versatile materials that can bring diverse societal and environmental benefit, yet current practices of production, use and disposal have negative effects on wildlife, the environment and human health leading to growing concern across public, policy makers and industry. This Special Issue in Emerging Topics in Life Sciences describes recent advances in our understanding of the consequences of plastic pollution. In particular, it examines their potential to act as vectors for chemicals and pathogens in the environment; evaluates the effects of plastic pollution on biogeochemical cycling, ecosystem functioning and highlights the potential for enhanced effects in environments that are already subject to substantive changes in their climate. The impacts plastics pose to terrestrial ecosystems including soil communities are described and evaluated, along with evidence of potential issues for human health. With an increase in the production of plastics labelled as ‘biodegradable’ their context and ecological impacts are reviewed. Finally, we discuss the need to take an integrative, system approach when developing and evaluating solutions to plastic pollution, to achieve the ambitious yet necessary aims of the UN Plastics Treaty.
Performance enhancement of arrayed waveguide grating‐based fibre Bragg grating interrogation assisted by random forest
Authors: Yue Zizheng , Li Wenbo , Zheng Di , Xie Changjian , Pan Wei , Zou Xihua
Published: December 2022

The random forest, a powerful machine learning algorithm, is introduced to improve the performance of silicon arrayed waveguide grating (AWG)‐based fibre Bragg grating (FBG) wavelength interrogation. The experimental results show the proposed method has high interrogation accuracy with the root mean squared error (RMSE) of 0.73 pm in the whole demodulation range.
Experimental study on the transition process from partial discharge to arc discharge of oil–paper insulation based on fibre‐optic sensors
Authors: Zhang Zhixian , Chen Weigen , Li Zhengqi , Du Lin , Jiang Tianyan , Cai Nini , Song Ruimin , Li Meng , Wang Jianxin , Wang Ziyi
Published: December 2022

Arc discharge in the power transformer can bring enormous economic losses and safety risks. The transformer protection system for arc discharge faults is still not ideal. The physical characteristics of the whole process from partial discharge defects transition to arc faults are not fully recognized, mainly because it is difficult to establish and sense the relevant characteristic parameters. This paper built a research platform for studying the transition process from partial discharge to early arc discharge based on fibre‐optic ultrasonic, temperature, pressure sensors with traditional electrical voltage and current sensors. Five discharge models are designed and the changing pattern of multiple parameters in the transition process of different models is studied. The experiment results show that the amplitude and frequency of acoustic waves drop significantly after the arc breakdown. Ultrasonic and high‐frequency current sensing in the early warning of arc fault each has its own limitations. The pressure caused by the arc is not only related to the arc energy but also related to the discharge types. The overall oil temperature change after the early arc discharge is small and hard to detect. This work highlights the promise of using fibre‐optic sensors for physical process research within a harsh electromagnetic environment.
« Une terre irriguée est une terre à riz » : impacts des politiques rizicoles sur la sécurité foncière des petits agriculteurs de Birmanie, de la colonisation à nos jours
Authors: Boutry Maxime
Published: December 2022

Bien qu’il n’existe pas à proprement parler de régime différencié concernant le foncier irrigué en Birmanie, le développement de l’irrigation se confond dans la majorité des cas avec le développement de la riziculture inondée, et en ce sens génère des enjeux fonciers qui lui sont propres. L’étude du rapport des pouvoirs birmans pré- et postcoloniaux à l’irrigation permet de mettre en exergue la continuité symbolique et politique de la relation entre maîtrise de l’irrigation à des fins de riziculture et construction étatique. L’intervention des gouvernements postcoloniaux en matière d’irrigation peut être caractérisée d’une part en politiques de contrôle dans les plaines centrales et dans le delta de l’Irrawaddy, et en politiques d’ordre « civilisatrices » dans les régions montagneuses d’autre part. Bien que de natures différentes, les formes d’insécurité foncière liées à la culture de terres irriguées n’en sont pas moins une constante. Dans les régions de plus fort contrôle de l’État (c’est-à-dire dans les grands périmètres irrigués des plaines et du delta), la sécurité foncière qui pourrait théoriquement découler de régimes fonciers stables a en réalité été systématiquement sapée par les contraintes économiques imposées dans un objectif d’accroissement de la productivité pour l’État et au détriment des petits agriculteurs. Dans les hautes terres, l’introduction de programmes de culture du riz irrigué a profondément bouleversé les régimes fonciers coutumiers et conduit à la captation des terres les plus fertiles par une élite.
Taking advantage of semantic web ontologies and shape constraints for Heating, Cooling and Ventilation Systems
Authors: Kücükavci Ali , Seidenschnur Mikki , Negendahl Kristoffer , Hviid Christian Anker
Published: December 2022

In recent years semantic web ontologies have improved data interoperability within architecture, engineering, construction, and operation of buildings. One of the persisting issues inhibiting quality assurance is a lack of robust model validation of BIM models used for HVAC flow system simulation and analysis. This article provides a novel approach for automating the BIM validation process using SHACL shapes and FSO/FPO ontologies. Using this approach will ensure that the BIM model contains the required HVAC information for simulating hydraulic systems. The paper presents multiple shapes developed to identify and validate typical HVAC design details in buildings.
Computational and empirical assessment of the acoustic performance of repurposed university spaces
Authors: Oldland Kyle , Teufl Helene , Mahdavi Ardeshir
Published: December 2022

Educational institutes located in historical buildings must frequently repurpose available spatial resources toward accommodation of new and emerging functional needs. This may lead, among other things, to problems regarding the acoustic performance of the repurposed rooms. Specifically, a central function of spaces in academic settings is information exchange, which requires suitable acoustic conditions. In this context, the present paper entails the acoustic study and evaluation of selected rooms in a university building, which have been repurposed to serve as multi-functional learning and working environments. To this end, both computational means and diagnostic methods were employed. The results of the study suggest that the room acoustics conditions in the repurposed rooms deviate in part from those recommended in pertinent standards.
Numerical modeling and validation of a large-scale borehole thermal energy storage system in Finland
Authors: Xue Tianchen , Jokisalo Juha , Kosonen Risto , Vuolle Mika , Marongiu Federica , Vallin Sami , Leppäharju Nina , Arola Teppo
Published: December 2022

With the increasing demand in reducing carbon dioxide emissions, utilizing thermal energy storage technology, including borehole thermal energy storage (BTES), has become an efficient way to improve energy efficiency. Accurate modelling of the BTES is crucial to correctly predict the BTES performance in the building energy simulation. In this study, a large-scale BTES used for an educational building in Finland, was modelled in the IDA ICE 4.8. The BTES consists of 74 groundwater-filled boreholes with 310 m depth. The boreholes were installed with single U-tube heat exchangers. The BTES model was validated by 1.5-years measured inlet and outlet fluid temperatures of the BTES field. The results show the developed BTES model can predict the storage performance with high accuracy. During the 1.5-years validation period, the average difference between simulated and measured inlet and outlet fluid temperatures of the BTES field were within 1 °C.
Creating common exercises for modelling building and district energy systems: lessons learnt from the IBPSA Project 1 - DESTEST
Authors: Johra Hicham , Jafarinejad Tohid , Beyzaee Arash Erfani , Hirsch Hauke , Felsmann Clemens , Saelens Dirk
Published: December 2022

The District Energy Simulation Test (DESTEST) is a series of common exercises about modelling building stocks and district heating networks aiming at testing, benchmarking and verifying different urban-scale energy system simulation tools. For each common exercise, participants are modelling a case with well-defined characteristics, grid topology and boundary conditions. The DESTEST allows participants to discuss common mistakes and pitfalls and define guidelines from the experience and feedback. These common exercises can also be used for training purposes. This article discusses the development process of these common modelling exercises and presents the main lessons learnt during the creation of the DESTEST.
Global sensitivity analysis for Building-Stock Energy Models: Application of three global approaches
Authors: Van Hove Matthias Y.C. , Delghust Marc , Laverge Jelle
Published: December 2022

Buildings-Stock Energy Models (BSEMs) recently gained vast momentum in battling the climate emergency. They allow for quick evaluation of competing policy solutions for determining effective energy reduction recommendations in the building sector. Yet, the output of these models hold a significant range of variation since it is impossible to precisely quantify all inputs and complex energy flows. Without understanding these limits of inference resulting policy advice is inherently defective. Uncertainty Analysis (UA) and Sensitivity Analysis (SA) enable to quantify these limits of inference and calculate each factor’s share in the output’s variation. This study presents a systematic comparison of three different global SA methods to an internally developed bottom-up BSEM (based on the regulatory model in ISO13790). Accuracy, calculation burden and complexity of application of each method is evaluated to provide guidance which can inform the application of these methods to other BSEMs.
The Z free home from conceptual design to simulation results
Authors: Dabaieh Marwa , Iarkov Ilia
Published: December 2022

The need for affordable housing requires more compact living. With the increasing frequency and impact of climate change incidents, a new way of thinking is needed to live in a more resilient and climate responsive way. The idea of a Z free home began by considering these two needs. As a tiny mobile house equipped with passive and eco-cycle systems, it achieves 9 zero targets. This paper evaluates the design concept, building modelling, and building simulation for the Z free home design. The project is ongoing and aims to model a full physical prototype as a proof of concept for the 9 zero targets in an urban living lab context in Lund Sweden.
Comparative Numerical Energy Analysis of Decentralized Ventilation Adapting to Local Norway Climates
Authors: Strand Anders , Kim Moon Keun
Published: December 2022

The present work evaluates the performance of different decentralized ventilation control strategies in the local Norway climate. Evaluation is performed using a monthly time-step energy analysis and the IDA-ICE simulation tool for a comparative primary energy analysis on the strategy combinations. Primary energy comparison is conducted with respect to a centralized constant air volume system for comparative analysis. The evaluation results show that the representative decentralized ventilation (DV) system has the most significant energy performance. The lower heat recovery efficiency significantly impacts on the ventilation energy of DV system in the cold climate, and the low specific fan power can efficiently be used for zone cooling in summer.
Simulation of demand response on buildings and district heating production
Authors: Ju Yuchen , Lindholm Joakim , Verbeck Moritz , Jokisalo Juha , Kosonen Risto , Janßenc Philipp , Li Yantong , Schäfers Hans , Nord Natasa
Published: December 2022

Demand response (DR) has effectively maximized renewable energies integrated into energy supply systems. This paper investigated DR benefits on three building types and the district heating (DH) production of a community consisted by these buildings in German conditions. Firstly, the buildings and the DH production were simulated without DR by tools IDA-ICE and HGSO, separately. Secondly, the three buildings were simulated by a rule-based DR control. After that, the tool HGSO calculated the total production costs and CO2 emissions based on the power demand with DR. The results show 2.8%-4.8% heating cost savings by DR for different building types. For DH producers, DR application reduces the total DH demand and CO2 emissions by 3.8% and 32.3 %, respectively.
Influence of the Ceiling Mounted Localized Air Distribution System Performance in the Human Body
Authors: Conceição Eusébio , Conceição Ma Inês , Gomes João , Lúcio Manuela , Awbi Hazim
Published: December 2022

This work presents a numerical study of the influence of the ceiling mounted localized air distribution system performance in the human thermal behavior. In his study a coupling of the Computational Fluids Dynamics and the Human Thermal Modelling is used to evaluate the thermal comfort, the indoor air quality and the Draught Risk. The input data, of the coupling numerical models, are evaluated in the Building Dynamics Modelling. The virtual chamber geometry is generated using the Computational Aided Design system and the occupants’ geometry is generated using empirical equations, based on occupant height and weight. The ADI (Air Distribution Index) and the ADTI (Air Distribution Turbulence Index), used to evaluate the Heating Ventilating and Air Conditioning system performance, depends of the thermal comfort level, the indoor air quality level, the Draught Risk level, the effectiveness for heat removal, the effectiveness for contaminant removal and the effectiveness for airflow removal. The study is made in a virtual chamber occupied by twelve virtual manikins and equipped with twelve seats, six desks and with a ceiling mounted localized air distribution system. The ceiling mounted localized air distribution system is equipped with an inlet system and an extraction system located above the head level.
Simulation of modern passive stack ventilation in a retrofitted Nordic apartment building
Authors: Kravchenko Ilia , Kosonen Risto , Jokisalo Juha , Kilpeläinen Simo
Published: December 2022

Some heritage or protected residential buildings in Nordic conditions require retrofit; however, having limited or no access to the reconstruction of the ventilation system; thus, the native natural ventilation system must be preserved. Some retrofitted buildings are then equipped with modern passive stack ventilation systems implemented with self-regulated supply inlets. Although natural ventilation strongly depends on climate conditions, creating challenges in the design phase as the indoor air quality can not be guaranteed. In this study, such a building was modelled, and a novel self-regulated inlet component was created and applied to the simulation model of the multi-storey residential building with natural ventilation in the Nordic conditions. This IDA ICE model is implemented with a self-regulated inlet model with outdoor temperature control and simulates the yearly performance of a ventilation system, considering the effect of outdoor conditions, such as air temperature and wind direction. The self-regulated device is represented as a one-direction opening based on power-law with variable internal airflow resistance, calculated based on the outdoor simulation temperature. Several case scenarios of the multi-storey residential building with passive stack and windows opening ventilation were created for the analysis. The cases present possible maintenance issues, such as inlet device dirty filter and passive stack ducts, structural differences, such as envelope airtightness level and occupant behaviour, such as internal apartment doors and windows operation. The resulting CO2 concentration, indoor air temperature and air change rate were analysed and compared against indoor air standards. Overall, the building model simulation results coincide well with studies in comparable conditions; the novel self-regulated inlet device was simulated according to the manufacturer data. The resulting simulation model could be used to assess the performance of modern passive stack ventilation under different climatic conditions.
Investigation of the microstructure evolution of TiC/Ti-6Al-4V composite manufactured by laser melting deposition
Authors: Nomqonde Bhongo Harold , Mashinini Peter Madindwa , Lekoadi Paul , Masina Bathusile Nelisiwe
Published: December 2022

This study investigated the microstructure evolution of the TiC/Ti-6Al-4V matrix composite produced using a 1073 nm continuous wave (CW), IPG Ytterbium fibre laser. The influence of thermal gradient, overlap, and re-melting of the previous layers on the microstructure of TiC/Ti6Al4V matrix composite samples was analyzed using the scanning electron microscope (SEM). The microstructure showed that the TiC/Ti-6Al-4V composite samples are composed of undissolved TiC, in-situ TiC (eutectic TiC and primary TiC), α Ti and β Ti. While martensite microstructure was observed on the Ti-6Al-4V alloy samples. It was observed that the single-track and single-layer composite samples are consists of blocky TiC, granular eutectic TiC, chain-shaped eutectic TiC and dendritic primary TiC phases. While the cube composite sample shows granular primary TiC and dendritic primary TiC. Dendritic primary TiC is observed in all composite samples.
Ab-initio techniques, VASP and CASTEP, are used to investigate the electronic properties of B2 compounds formed between Ti and group VIII elements - a comparative study
Authors: Ngobe Bongani , Diale Ramogohlo , Phasha Maje , Molepo Mahlaga , Chauke Hasani
Published: December 2022

Cesium-chloride (CsCl) based intermetallic alloys that are formed between Ti and Group VIIIB and IB metals (Fe, Ni, Ru, Rh, Pd, Os Ir, Pt and Au) are currently explored for various potential applications as hydrogen storage, shape memory and biomedical materials. These compounds display excellent structural properties such as high strength due to their stable B2 phase at elevated temperatures. However, when some are subjected to unfavourable conditions such as lower temperature they become unstable and undergo a phase transition to low symmetry phases. In this work, we conducted a detailed comparative study using both VASP and CASTEP codes to carry out the first-principles calculations. Phase stability and martensitic phase transition were evaluated from the enthalpies of formation, the density of states as well as the phonon dispersion curves. There was no frequency gap observed on phonons density of states (PHDOS) spectra of the investigated compounds containing noble transition metals due to higher d-orbital electron filling.
Analytical and numerical modelling of laser powder bed fusion (L-PBF) of polymers – a review of the key areas of focus of the process
Authors: Mulinge Mwania Fredrick , Maringa Maina , van der Walt Jacobus
Published: December 2022

The uptake of laser powder bed fusion for polymers has remained limited mainly because the interaction between material properties and process parameters is not well understood. The constraints of experimentally determining the optimal process parameters for new polymers in laser powder bed fusion include high expense, time-consumption, errors, and considerable effort. Hence, the need for using analytical and numerical models as alternatives. This paper starts with a summary on laser powder bed fusion of polymers, reviews the aspects of the process requiring the use of analytical and numerical tools, limitations, and possible improvements of the existing studies on the analytical models, and finally briefly explores approaches for numerical modelling of laser powder bed fusion of polymers. Some of the key aspects of the process that have been identified as being amenable to modelling include powder spreading and deposition of the layers, interaction between the laser beam and powder particles, melting and fusion of the particles, powder bed surface temperature, heat transfer through the powder, cooling phase, and the properties of printed parts. It is suggested in the study that the existing analytical and/or numerical models can be improved by increasing relevant variables (process parameters and material characteristics) used in them.
Evaluation of the methacrylamide/ N’N,-methylenebisacrylamide gel binder system for gel-casting of titanium powder
Authors: Erasmus Wian , Blaine Deborah Clare
Published: December 2022

Gel-casting, a near-net-shape manufacturing technique developed for ceramic powder processing, is investigated to produce titanium parts. In this study, the MAM/MBAM gel-binder system is used to develop a suitable slurry formulation and gel-casting procedure for commercially pure titanium powder. The polymeric binder system was evaluated by altering process parameters to produce a stable slurry of uniformly dispersed titanium powder that resists particle settling. Stable slurry formulations are gel-cast into rectangular bars to evaluate the green properties. The suitability of the binder system was studied by evaluating the gelation time and settling behaviour of the slurry for three dispersants at concentrations up to 0.6 wt% of the titanium powder, a range of MAM:MBAM ratios from 3:1 to 15:1 and monomer concentrations from 17 to 40 wt% of the premix solution. The green density and strength were evaluated for bars that were gel-cast from slurries with 37 vol% solids loading, 0.6 wt% Dolapix CE64 dispersant, a MAM:MBAM ratio of 3:1 and a monomer concentration of 23, 29 and 37 wt% in the premix solution. The 37 wt% monomer concentration gel-cast titanium bar produced the highest green density, 2.50 g/cm3 (55% relative density), with density gradients varying less than 4% from this average within the green part. This formulation also produced the highest green strength of 8.92 MPa.
Towards better flood risk management using a Bayesian network approach
Authors: Wessels Gert , Botha Natasha , Koen Hildegarde , Botha Nicolene , van Eden Beatrice
Published: December 2022

After years of drought, the rainy season is always welcomed. Unfortunately, this can also herald widespread flooding which can result in loss of livelihood, property, and human life. In this study a Bayesian network is used to develop a flood prediction model for a Tshwane catchment area prone to flash floods. This causal model was considered due to a shortage of flood data. The developed Bayesian network was evaluated by environmental domain experts and implemented in Python through pyAgrum. Three what-if scenarios are used to verify the model and estimation of probabilities which were based on expert knowledge. The model was then used to predict a low and high rainfall scenario. It was able to predict no flooding events for a low rainfall scenario, and flooding events, especially around the rivers, for a high rainfall scenario. The model therefore behaves as expected.
Object segmentation of solid waste material for further semantic segmentation
Authors: Shaikjee Waseem , van der Haar Dustin Terence
Published: December 2022

Recycling is crucial in reducing solid waste and pollution. An optical waste sorter can reduce the amount of solid waste pollution. To locate and segment the waste objects from the captured image data, waste object segmentation is needed. Waste object segmentation presents a complex problem due to the physical nature of solid waste in the wild. Using the TACO Dataset, this paper assesses object segmentation concerning solid waste object segmentation in the wild with engineered features. We apply a watershed and an ensemble segmentation technique and review the technique against the TACO dataset.
Structural and electronic properties of β-MnO2 nanoclusters
Authors: Masoga Wesley P. , Ngoepe Phuti E. , Chauke Hasani R.
Published: December 2022

Pyrolusite (β-MnO2) was investigated for potential use in energy storage devices due to its promising properties for cathode materials in rechargeable lithium-ion batteries. A combination of evolutionary algorithm search techniques and density functional theory techniques were used to determine the structural stabilities of the β-MnO2 nanoclusters on the energy landscape. However, pyrolusite suffers from some structural defects and impurities that hinder its optimal use. The predicted order of stability for the MnO2 nanoclusters correlates with isostructural TiO2. There is an improvement in the stability and electrical conductivity of the nanoclusters as compared to their β-MnO2 bulk counterparts. The cobalt doped nanoclusters showed a preference toward circular compact bonding patterns. The band-gap energy revealed that the nanoclusters have a metallic characteristic behaviour with narrow band gap energies, indicating their good conductive properties. Cobalt doping was shown to improve the structural properties of the nanoclusters based on the decreased bond lengths and more spherical bond angles. Moreover, it also succeeded in improving the conductivity of the nanoclusters based on the reduced Mulliken and Hirshfeld partial charges. The electronic charge density differences of the cobalt doped β-MnO2 nanoclusters displayed a prevalence of the weaker ionic bonding instead of the preferred stronger covalent bonding. This shows the limited effectiveness of cobalt as a dopant.
Computational studies of structural, mechanical and magnetic properties of the B2-phase Fe50Co50-xCrx magnetic alloys
Authors: Ledwaba Tebogo , Diale Ramogohlo , Ngoepe Phuti , Chauke Hasani
Published: December 2022

The B2 FeCo alloy is of great interest for high-temperature applications in the automotive industry as actuators due to its high saturation magnetization and Curie temperature. However, this alloy suffers from low ductility at room temperature. In this study, density functional theory applying the supercell approach was used to investigate the mechanical and magnetic properties of B2 Fe50Co50-XCrX (0 ≤ x ≤ 50) structures. The stability of Fe50Co50-XCrX was evaluated from the heats of formation, magnetic properties, and phonon dispersion curves. The heats of formation showed that doping with Cr enhances the thermodynamic stability of FeCo. Furthermore, the calculated Pugh and Poisson’s ratios revealed that doping with Cr effectively enhances the ductility of FeCo. Thus, the results suggest that the B2 Fe50Co50-XCrX alloy can be used for the future development of magnetic components with good strength in the automotive industry.
The stability of three phases of TiCl3: a molecular dynamics approach
Authors: Mazibuko Andile , Ngoepe Phuti , Chauke Hasani
Published: December 2022

Titanium is produced commercially by the Kroll process, which involves the magnesiothermic reduction of titanium tetrachloride (TiCl4). However, this is not suitable for developing a continuous reduction process. Recently, there have been attempts to develop a new continuous titanium production process by magnesiothermic reduction of other subchlorides such as titanium trichloride. In this study, the DL_POLY code was employed to investigate the influence of temperature on TiCl3 (α, β, γ). We found that the γ-phase is ordered, and all phases are spontaneous at 50 – 2000 K. The order of stability is β > α > γ, in agreement with other reported work. These findings suggest that TiCl3 might be used as a potential medium in the titanium production process.
Laser Powder Bed Fusion of Co-Cr: A Material Comparison
Authors: Adam Imdaadulah , Cephas Dzogbewu Thywill , Combrinck Jacques , du Preez Wilhelm
Published: December 2022

Laser Powder Bed Fusion (LPBF) of cobalt-chrome (Co-Cr) alloys has been recognized for producing parts exhibiting the strength and being devoid of defects typically associated with cast Co-Cr alloys. Therefore, such parts are considered safe and comparable to cast Co-Cr alloys for intraoral use. Since additive manufacturing offers the advantage of creating complex geometries, the use of this thermo-physical process in a controlled manner allows for the homogenous production of the complex geometries typically required for dental products. This paper compares the mechanical properties claimed to be achievable through LPBF by the powder supplier against real world mechanical properties as used in dental applications. This comparison will serve as a baseline from which the mechanical properties achieved can be further enhanced to suit other possible applications of Co-Cr.
Der (früh-) kindliche Thorax: von Röntgen- bis zu
CT-Untersuchungen
Authors: Oppelt Birgit
Published: December 2022

Bereits das Früh- und Neugeborene bedarf einer Bildgebung zur Diagnostik
von Erkrankungen. Das Thoraxröntgen, der Lungenultraschall, die CT, die
MRT – all diese Verfahren benötigen für diese
Patientengruppe eine hohe Expertise und eigene Untersuchungsprotokolle. Dieser
Beitrag gibt einen Einblick in die Embryologie und einen Überblick
über Diagnostikmöglichkeiten des Thorax beim
Frühgeborenen, Säugling und Kind.
Is the (Neo)adjuvant Therapy of Patients with Primary HER2-positive Breast Cancer Cost-Covering?
Authors: Krawczyk Natalia , Ruckhäberle Eugen , Lux Michael Patrick , Fehm Tanja , Greiling Michael , Osygus Michael
Published: December 2022

Introduction HER2 positivity is one of the most important predictive factors in the treatment of breast cancer patients. Thanks to new targeted anti-HER2 drugs, the prognosis for HER2-positive breast cancer patients has been significantly improved, and the treatment can now be designed according to the risk situation and the response to treatment. At the same time, these innovative targeted anti-HER2 drugs are associated with high costs and require long and involved patient care.

Materials and Methods In this paper, we compare the treatment costs of three post-neoadjuvant treatment regimens (trastuzumab vs. trastuzumab/pertuzumab vs. T-DM1) in early stage HER2-positive breast cancer from the perspective of the oncological outpatient clinic of a certified breast center at a university hospital, and evaluate the cost coverage.

Results The highest costs in systemic therapy were the material costs. These were the highest for dual blockade with trastuzumab/pertuzumab, followed by T-DM1 and trastuzumab monotherapy. According to our study, all three of these post-neoadjuvant therapy variants achieve a positive contribution margin. While all three models have similar contribution margins, the treatment pathway with T-DM1 is associated with a 30% lower contribution margin.

Conclusions Although these model calculations are associated with limitations in view of the introduction of biosimilar antibodies, it can be shown that modern therapeutic approaches do not always have to be associated with lower profits.
Das Jerusalem-Syndrom
Authors: Bernhard Pajonk Frank-Gerald , Juckel Georg , Mavrogiorgou Paraskevi
Published: December 2022

Jerusalem ist Sehnsuchtsort dreier Weltreligionen. Nirgendwo sonst kommt es so häufig zu psychotischen Erkrankungen mit religiösen Inhalten, man spricht vom Jerusalem-Syndrom. Die Ätiologie und der Verlauf sind heterogen. Vom Jerusalem-Syndrom in seiner reinen Form sind Touristen ohne psychiatrische Vorerkrankungen betroffen. Es handelt sich überwiegend um weiße Protestanten, die sich zunehmend aus ihrer Reisegruppe zurückziehen, sich mit einer religiösen Figur aus dem Alten oder Neuen Testament identifizieren und verhaltensauffällig werden. Im vorliegenden Beitrag werden der historische Hintergrund, die Häufigkeit, Risikofaktoren, differenzialdiagnostische Überlegungen und insbesondere psychodynamische Erklärungsmodelle sowie der Verlauf und die Therapie dargestellt.
SEPRES: Intensive Care Unit Clinical Data Integration System to Predict Sepsis
Authors: Chen Qiyu , Li Ranran , Lin ChihChe , Lai Chiming , Huang Yaling , Lu Wenlian , Li Lei
Published: December 2022

Background The lack of information interoperability between different devices and systems in the intensive care unit (ICU) hinders further utilization of data, especially for early warning of specific diseases in the ICU.

Objectives We aimed to establish a data integration system. Based on this system, the sepsis prediction module was added to compose the Sepsis PREdiction System (SEPRES), where real-time early warning of sepsis can be implemented at the bedside in the ICU.

Methods Data are collected from bedside devices through the integration hub and uploaded to the integration system through the local area network. The data integration system was designed to integrate vital signs data, laboratory data, ventilator data, demographic data, pharmacy data, nursing data, etc. from multiple medical devices and systems. It integrates, standardizes, and stores information, making the real-time inference of the early warning module possible. The built-in sepsis early warning module can detect the onset of sepsis within 5 hours preceding at most.

Results Our data integration system has already been deployed in Ruijin Hospital, confirming the feasibility of our system.

Conclusion We highlight that SEPRES has the potential to improve ICU management by helping medical practitioners identify at-sepsis-risk patients and prepare for timely diagnosis and intervention.
A Review on Application of Poly(3,4-ethylenedioxythiophene) (PEDOT) in Rechargeable Batteries
Authors: Su Laisuo , Kumar Shwetha Sunil , Manthiram Arumugam , Reeja-Jayan B.
Published: December 2022

Since the very first patent on poly(3,4-ethylenedioxythiophene) (PEDOT) that was filed in 1988, this polymer has been widely utilized and has achieved great success owing to its high electrical conductivity and excellent stability. The application of the conducting polymer, PEDOT, in renewable energy devices, especially rechargeable batteries, is attracting increasing attention due to its potential to solve the energy and climate crisis. In this review, we summarize the research over the past few decades directed toward the application of PEDOT in rechargeable batteries aimed at improving their electrochemical performance. We focus on PEDOT synthesized via oxidative chemical vapor deposition (oCVD), a relatively new process known for its ability to grow conducting polymer thin films with uniform, pinhole-free properties, and controllable thickness and conformality. For a comparison purpose, PEDOT synthesized via solution-based methods is also briefly summarized. Finally, future research directions for applying oCVD PEDOT in rechargeable batteries are discussed.

Introduction

PEDOT Synthesis Methods

Application of oCVD PEDOT in Rechargeable Batteries

Applications of Solution-Based PEDOT in Rechargeable Batteries

Conclusions and Outlook
Discovering the Site-Selective Umpolung of Ketones Triggered by Hypervalent Fluoro-Iodanes – Why Investigating Side Reactions Matters!
Authors: Gulder Tanja , Kretzschmar Martin
Published: December 2022

In this account, we describe our journey leading to the discovery of a generally applicable umpolung method for the α-functionalization of ketones. Central to this reaction is the cyclic hypervalent fluoro-iodane, which is mostly known for various alkene functionalizations enabling, for example, the synthesis of fluoro-benzoxazepines, indoles, and ketones. During this work, we encountered α-functionalized ketones as minor side products. This observation prompted us to further investigate this reactivity, thus revealing a directed umpolung of pyridyl ketones by the fluoro-iodane. The key to the success was the unexpected non-covalent interaction between the nucleophile, substrate, and iodane.

1 Introduction

2 Cyclizations Triggered by the Fluorination of Styrenes

3 Umpolung Reactions Facilitated by Hypervalent Iodanes

4 Discovering and Evolving a Fluoro-Iodane-Triggered Regioselective α-Functionalization of Carbonyl Compounds

5 First Investigations on the Nitrogen-Directed Umpolung

6 Conclusion
Medical Marijuana Legalization in Oklahoma: Effects on Neonatal Exposure to Opiates
Authors: DeShea Lise , Rolfs Shanna , McCoy Mike , Beasley William H. , Szyld Edgardo , Makkar Abhishek
Published: December 2022

Objective The U.S. opioid epidemic has been characterized by increases in opioid misuse, overdose deaths, and neonatal opioid withdrawal syndrome. Research suggests that marijuana legalization has contributed to decreased use of opiates, although many studies had methodological weaknesses and failed to address the pregnant population. Implementation of medical cannabis laws has the potential to reduce maternal opioid use and, therefore, neonatal exposure to the drugs. This study aimed to examine the association between Oklahoma's implementation of state medical marijuana laws and the neonatal exposure to opioids.

Study Design Electronic medical records at two sites (Oklahoma City and Lawton) were searched for results of cord, urine, and meconium screens to detect amphetamines, barbiturates, benzodiazepines, cocaine, ethanol, opiates, phencyclidine, and tetrahydrocannabinol (THC). Two study periods were compared: 19 months before Oklahoma's medical marijuana law took effect and 19 months after legalization began.

Results A total of 16,804 babies were born alive at the two sites during the study period. The rate of positive THC tests per 1,000 liveborn infants significantly increased from 16.2 per 1,000 during the prelaw period to 22.2 per 1,000 during the postlaw period (p = 0.004). Neonatal opioid exposure incidence showed a nonsignificant decrease from 7.6 positive tests per 1,000 liveborn infants to 6.8 per 1,000 from prelaw to postlaw period (p = 0.542). The number of positive tests for THC and concomitant use of opioids doubled from the prelaw period (n = 4) to postlaw (n = 9), but there were too few cases for statistical significance. Infants at the more rural site had significantly higher rates for amphetamines, benzodiazepines, and THC, with a trend toward higher rates for opiates.

Conclusion Marijuana legalization was related to significant increases in positive test rates for THC, but no significant change/association was noted for neonatal exposure to opioids.

Key Points
Outcomes among Nulliparous Women Undergoing Nonmedically Indicated Induction of Labor at 39 Weeks Compared with Expectant Management Differ by Maternal Age
Authors: Hersh Alyssa R. , Urbanowicz Erin , Garg Bharti , Schmidt Eleanor M. , Packer Claire H. , Caughey Aaron B.
Published: December 2022

Objective Prior studies have demonstrated the potential benefit of nonmedically indicated induction of labor for nulliparous women at 39 weeks of gestation, yet few have studied the impact of this management strategy in different maternal age groups on obstetric outcomes. We sought to assess whether obstetric outcomes among women undergoing nonmedically indicated induction of labor at 39 weeks of gestation as compared with expectant management vary based on maternal age.

Study Design This was a retrospective cohort study of singleton, nonanomalous, deliveries between 2007 and 2012 in California. We defined nonmedically indicated induction of labor as induction of labor without a specific medical indication, and women with planned cesarean sections were excluded. We compared induction of labor with expectant management beyond the gestational age of induction and examined this comparison in different maternal age groups. Numerous maternal and neonatal outcomes were examined. Chi-squared and multivariable logistic regression analyses were used for statistical comparisons and a p-value of less than 0.05 was used to indicate statistical significance.

Results A total of 630,485 women–infant dyads met our inclusion criteria and were included in this study. At 39 weeks' gestation, 6% of women underwent nonmedically indicated induction of labor and 94% underwent expectant management. Women 20 to 34 and ≥35 years old had lower odds of cesarean delivery if they underwent induction of labor. Women of all ages undergoing nonmedically indicated induction of labor had higher odds of operative vaginal delivery. Neonatal outcomes were better with nonmedically indicated induction of labor, including lower odds of neonatal intensive care unit admission and neonatal respiratory distress.

Conclusion Our study demonstrated that obstetric outcomes vary among women undergoing nonmedically indicated induction of labor compared with expectant management when stratified by maternal age. These findings illustrate the importance of understanding age-related differences in outcomes associated with nonmedically indicated induction of labor.

Key Points
Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes
Authors: Gorges Johannes , Bädorf Benedikt , Hansen Andreas , Grimme Stefan
Published: December 2022

We present a new benchmark set consisting of 16 large non-covalently bound systems (LNCI16) ranging from 380 up to 1988 atoms and featuring diverse interaction motives. Gas-phase interaction energies are calculated with various composite DFT, semi-empirical quantum mechanical (SQM), and force field (FF) methods and are evaluated using accurate DFT reference values. Of the employed QM methods, PBEh-3c proves to be the most robust for large systems with a relative mean absolute deviation (relMAD) of 8.5% with respect to the reference interaction energies. r2SCAN-3c yields an even smaller relMAD, at least for the subset of complexes for which the calculation could be converged, but is less robust for systems with smaller HOMO–LUMO gaps. The inclusion of Fock-exchange is therefore important for the description of very large non-covalent interaction (NCI) complexes in the gas phase. GFN2-xTB was found to be the best performer of the SQM methods with an excellent result of only 11.1% deviation. From the assessed force fields, GFN-FF and GAFF achieve the best accuracy. Considering their low computational costs, both can be recommended for routine calculations of very large NCI complexes, with GFN-FF being clearly superior in terms of general applicability. Hence, GFN-FF may be routinely applied in supramolecular synthesis planning.

1 Introduction

2 The LNCI16 Benchmark Set

3 Computational Details

4 Generation of Reference Values

5 Results and Discussion

6 Conclusions
Supercharge End-to-Side Sensory Transfer to A Long Nerve Graft to Enhance Motor Regeneration in A Brachial Plexus Model—An Experimental Rat Study
Authors: Daniel Bassem W. , Giesen Teun , Lu Johnny Chuieng-Yi , Chang Tommy Nai-Jen , Zavala Abraham , Chuang David Chwei-Chin
Published: December 2022

Background Long nerve grafts will affect muscle recovery. Aim of this study is to investigate if supercharged end-to-side (SETS) sensory nerve transfer to long nerve graft can enhance functional outcomes in brachial plexus animal model.

Methods A reversed long nerve graft (20–23-mm) was interposed between C6 and musculocutaneous nerve (MCN) in 48 SD rats. The sensory nerves adjacent to the proximal and distal coaptation sites of the nerve graft were used for SETS. There were four groups with 12 rats in each: (A) nerve graft alone, (B) proximal SETS sensory transfer, (C) distal SETS sensory transfer, and (D) combined proximal and distal SETS sensory transfers. Grooming test at 4, 8, 12 and 16 weeks, and compound muscle action potentials (CMAP), biceps tetanic muscle contraction force, muscle weight and MCN axon histomorphologic analysis at 16 weeks were assessed.

Results Grooming test was significantly better in group C and D at 8 weeks (p = 0.02 and p = 0.04) and still superior at 16 weeks. There was no significant difference in CMAP, tetanic muscle contraction force, or muscle weight. The axon counts showed all experimental arms were significantly higher than the unoperated arms. Although the axon count was lowest in group C and highest in group D (p = 0.02), the nerve morphology tended to be better in group C overall.

Conclusion Distal sensory SETS transfer to a long nerve graft showed benefits of functional muscle recovery and better target nerve morphology. Proximal sensory inputs do not benefit the outcomes at all.