bluuebunny/crossref_metadata_2025 huggingface dataset:
Electrochemical sensing of dobutamine, paracetamol, amlodipine, and daclatasvir in serum based on thiourea SAMs over nano-gold particles–CNTs composite
Authors: Atta Nada F. , Galal Ahmed , El-Gohary Asmaa R. M.
Published: May 2022

TU-SAMs form in one-step over Aunano/CNTs to determine four drugs simultaneously.
Reactions of linear conjugated dienone structures with arenes under superelectrophilic activation conditions. An experimental and theoretical study of intermediate multicentered electrophilic species
Authors: Kochurin Matvei A. , Ismagilova Alina R. , Zakusilo Dmitriy N. , Khoroshilova Olesya V. , Boyarskaya Irina A. , Vasilyev Aleksander V.
Published: May 2022

Reactions of conjugated dienones with arenes under superelectrophilic activation conditions result in the formation of conjugated enones, indanes, and carbocyclic structures.
Rationale design, synthesis, cytotoxicity evaluation, andin silicomechanistic studies of novel 1,2,3-triazoles with potential anticancer activity
Authors: Othman Esraa M. , Fayed Eman A. , Husseiny Ebtehal M. , Abulkhair Hamada S.
Published: May 2022

A new set of 1,2,3-triazoles was designed and synthesized to evaluate their potential to inhibit the growth of cancer cells.
Engineering fungal terpene biosynthesis
Authors: Yin Zhiyong , Dickschat Jeroen S.
Published: May 2022

This review summarises recent research on metobolic engineering approaches towards terpenes, including work to investigate unknown pathways and to improve accessibility of known compounds.
Superparamagnetic-blocked state transition under alternating magnetic fields: towards determining the magnetic anisotropy in magnetic suspensions
Authors: Cabrera David , Yoshida Takashi , Rincón-Domínguez Teresa , Cuñado J. L. F. , Salas Gorka , Bollero Alberto , Morales María del Puerto , Camarero Julio , Teran Francisco J.
Published: May 2022

The potential of magnetic nanoparticles for acting as efficient catalysts, imaging tracers or heating mediators relays on modulating their superparamagnetic behaviour by alternating magnetic fields.
Highly stable, stretchable, and versatile electrodes by coupling of NiCoS nanosheets with metallic networks for flexible electronics
Authors: Zhong Yu , Liang Jionghong , Zhang Bolun , Wang Fengming , Huang Weiqing , Cai Guofa , Zhang Chi , Xin Yue , Chen Bohua , He Xin
Published: May 2022

Flexible electrodes based on Ag@NiCo NWs-NiCoS were developed for wearable and waterproof supercapacitor and stable capacitive sensor.
A benzothiazole-based dual reaction site fluorescent probe for the selective detection of hydrazine in water and live cells
Authors: Maiti Anwesha , Manna Saikat Kumar , Halder Satyajit , Mandal Moumi , Karak Anirban , Banik Dipanjan , Jana Kuladip , Mahapatra Ajit Kumar
Published: May 2022

A novel “turn-on” fluorescent probe, BTC, was designed and synthesized for the detection of hydrazine via a hydrazine induced lactone ring opening reaction.
Trap column-based intact mass spectrometry for rapid and accurate evaluation of protein molecular weight
Authors: Lim Gyu-Min , Kim Byung-Gee , Jeong Hee-Jin
Published: May 2022

Trap column-based intact mass spectrometry for estimating the molecular weight of proteins.
Bioinspired nacre-like PEEK material with superior tensile strength and impact toughness
Authors: Zhu Shu , Yan Tianwen , Huang Xinlin , Hassan Elwathig A. M. , Zhou Jianfeng , Zhang Sen , Xiong Mengyun , Yu Muhuo , Li Zhaomin
Published: May 2022

A bioinspired PEEK material with hard “bricks” of nanoscale lamellae and micron-scale deformed spherulites bonded by soft “mortar” of a rigid amorphous fraction was produced with a pressure-induced flow (PIF) processing applied in the solid-state.
Nitrogen-doped graphene–poly(hydroxymethylated-3,4-ethylenedioxythiophene) nanocomposite electrochemical sensor for ultrasensitive determination of luteolin
Authors: Yu Shanshan , Chen Yining , Yang Ying , Yao Yuanyuan , Song Haijun
Published: May 2022

A sensitive and selective electrochemical sensor was constructed by one-step co-electropolymerization of hydroxymethylated-3,4-ethylenedioxythiophene and nitrogen-doped graphene for the trace-level analysis of luteolin in Thymus vulgaris, Lonicera japonica, and Lamiophlomis rotata.
Correlating the effect of preparation methods on the structural and magnetic properties, and reducibility of CuFe2O4 catalysts
Authors: Khunphonoi Rattabal , Khemthong Pongtanawat , Luadthong Chuleeporn , Kuboon Sanchai , Kongmark Chanapa , Viriya-empikul Nawin , Kidkhunthod Pinit , Pinitsoontorn Supree , Faungnawakij Kajornsak
Published: May 2022

The preparation method plays an important role in the structural properties and catalytic performance of CuFe2O4 catalysts.
Systematic study of physicochemical and electrochemical properties of carbon nanomaterials
Authors: Ahmad Hilal , Khan Rais Ahmad , Koo Bon Heun , Alsalme Ali
Published: May 2022

Carbon nanomaterials exhibit exceptional properties and broad horizon applications, where graphene is one of the most popular allotropes of this family due to its astounding performance in every stratum vis-à-vis other classical materials.
Adapting gaze-transition entropy analysis to compare participants’ problem solving approaches for chemistry word problems
Authors: Nahlik Philip , Daubenmire Patrick L.
Published: May 2022

A method is adapted for calculating two measures of entropy for gaze transitions to summarize and statistically compare eye-tracking data. A review of related eye-tracking studies sets the context for this approach. We argue that entropy analysis captures rich data that allows for robust statistical comparisons and can be used for more subtle distinctions between groups of individuals, expanding the scope and potential for eye-tracking applications and complementing other analysis methods. Results from two chemistry education studies help to illuminate this argument and areas for further research. The first experiment compared the viewing patterns of twenty-five undergraduate students and seven instructors across word problems of general chemistry topics. The second experiment compared viewing patterns for eighteen undergraduate students divided into three intervention groups with a pre- and post-test of five problems involving periodic trends. Entropy analysis of the data from these two experiments revealed significant differences between types of questions and groups of participants that complement both visualization techniques like heat maps and quantitative analysis methods like fixation counts. Finally, we suggest several considerations for other science education researchers to standardize entropy analyses including normalizing entropy terms, choosing between collapsed sequences or transitions within areas of interest, and noting if fixations in blank spaces are included in the analysis. These results and discussion help to make this powerful analysis technique more accessible and valuable for eye-tracking work in the field of science education research.
Water as a monomer: synthesis of an aliphatic polyethersulfone from divinyl sulfone and water
Authors: Ratzenböck Karin , Ud Din Mir Mehraj , Fischer Susanne M. , Žagar Ema , Pahovnik David , Boese A. Daniel , Rettenwander Daniel , Slugovc Christian
Published: May 2022

This study describes the first example of the polymerization of water as one of two monomers. The obtained polymer allows for a solvent-free preparation of polymer electrolyte membranes exhibiting a high oxidative stability.
A novel lithium-impregnated hollow MOF-based electrolyte realizing an optimum balance between ionic conductivity and the transference number in solid-like batteries
Authors: Tao Fencheng , Tian Li , Liu Zixin , Cui Ruixue , Liu Meiying , Kang Xiaomin , Liu Zhiliang
Published: May 2022

A novel lithium-impregnated hollow MOFs as the electrolyte to assemble solid-state battery, presenting excellent ionic conductivity and high Li+ transference number.
Design and development of nucleobase modified sulfonated poly(ether ether ketone) membranes for high-performance direct methanol fuel cells
Authors: Wu Juan , Nie Shijun , Liu Hai , Gong Chunli , Zhang Quanyuan , Xu Zushun , Liao Guangfu
Published: May 2022

This work prepared a series of novel nucleobase modified sulfonated poly(ether ether ketone) membranes for high-performance direct methanol fuel cells.
A Deep Learning Approach for Quantifying Vocal Fold Dynamics During Connected Speech Using Laryngeal High-Speed Videoendoscopy
Authors: Yousef Ahmed M. , Deliyski Dimitar D. , Zacharias Stephanie R. C. , de Alarcon Alessandro , Orlikoff Robert F. , Naghibolhosseini Maryam
Published: May 2022

Purpose:

Voice disorders are best assessed by examining vocal fold dynamics in connected speech. This can be achieved using flexible laryngeal high-speed videoendoscopy (HSV), which enables us to study vocal fold mechanics with high temporal details. Analysis of vocal fold vibration using HSV requires accurate segmentation of the vocal fold edges. This article presents an automated deep-learning scheme to segment the glottal area in HSV from which the glottal edges are derived during connected speech.

Method:

Using a custom-built HSV system, data were obtained from a vocally healthy participant reciting the “Rainbow Passage.” A deep neural network was designed for glottal area segmentation in the HSV data. A recently introduced hybrid approach by the authors was utilized as an automated labeling tool to train the network on a set of HSV frames, where the glottis region was automatically annotated during vocal fold vibrations. The network was then tested against manually segmented frames using different metrics, intersection over union (IoU), and Boundary F1 (BF) score, and its performance was assessed on various phonatory events on the HSV sequence.

Results:

The designed network was successfully trained using the hybrid approach, without the need for manual labeling, and tested on the manually labeled data. The performance metrics showed a mean IoU of 0.82 and a mean BF score of 0.96. In addition, the evaluation assessment of the network's performance demonstrated an accurate segmentation of the glottal edges/area even during complex nonstationary phonatory events and when vocal folds were not vibrating, thus overcoming the limitations of the previous hybrid approach that could only be applied to the vibrating vocal folds.

Conclusions:

The introduced automated scheme guarantees accurate glottis representation in challenging color HSV data with lower image quality and excessive laryngeal maneuvers during all instances of connected speech. This facilitates the future development of HSV-based measures to assess the running vibratory characteristics of the vocal folds in speakers with and without voice disorder.

Supplemental Material:

https://doi.org/10.23641/asha.19798864
Heterogeneous RAN slicing resource allocation using mathematical program with equilibrium constraints
Authors: Ma Tengteng , Zhang Yong , Han Zhu , Li Chen
Published: May 2022

Network slicing is considered to be a key feature of the 5th generation mobile networks. It permits multiple tenants, i.e. mobile virtual network operators, to share virtual resources. However, each tenant only considers the individual slice utility, which leads to unfair resource allocation among tenants. To achieve the aim that the infrastructure provider can fairly allocate virtual resources to tenants, a two‐layer resource allocation architecture in a heterogeneous radio access network (RAN) is proposed and it is formulated as a mathematical program with equilibrium constraints (MPEC). The existence of the solution in the lower layer is proved via the properties of the quasi‐variational problem, indicating that the MPEC is solvable. Combining the two‐layer architecture and successive convex approximation method, a fair algorithm is proposed, which provides fair resource allocation strategies for the infrastructure provider. Compared with the existing static slicing and social optimal methods, the analysis and simulation results confirm that the proposed algorithm weighs the utilities of the total network system and each tenant. In addition, regarding their utilities, the gap between the proposed method and the social optimal is within 5%, which outperforms static slicing.
The origin of close massive binaries in the M17 star-forming region
Authors: Bordier E. , Frost A. J. , Sana H. , Reggiani M. , Mérand A. , Rainot A. , Ramírez-Tannus M. C. , de Wit W. J.
Published: May 2022

Context.Spectroscopic multiplicity surveys of O stars in young clusters and OB associations have revealed that a large portion (∼70%) of these massive stars (Mi > 15M⊙) belong to close and short-period binaries (with a physical separation of less than a few astronomical units). Follow-up VLT(I) high-angular-resolution observations led to the detection of wider companions (up tod ∼ 500 au), increasing the average companion fraction to > 2. Despite the recent and significant progress, the formation mechanisms leading to such close massive multiple systems remain to be elucidated. As a result, young massive close binaries (or higher-order multiple systems) are unique laboratories for determining the pairing mechanism of high-mass stars.

Aims.We present the first VLTI/GRAVITY observations of six young O stars in the M17 star-forming region (≲1 Myr) and two additional foreground stars. VLTI/GRAVITY provides theK-band high-angular-resolution observations needed to explore the close environment of young O-type stars, and, as such, offers an excellent opportunity to characterise the multiplicity properties of the immediate outcome of the massive star formation process.

Methods.From the interferometric model fitting of visibility amplitudes and closure phases, we search for companions and measure their positions and flux ratios. Combining the resulting magnitude difference with atmosphere models and evolutionary tracks, we further constrain the masses of the individual components.

Results.All six high-mass stars are in multiple systems, leading to a multiplicity fraction of 100% and yielding a 68% confidence interval of 94–100%. We detect a total of nine companions with separations of up to 120 au. Including previously identified spectroscopic companions, the companion fraction of the young O stars in our sample reaches 2.3 ± 0.6. The derived masses span a wide range, from 2.5 to 50M⊙, with a great tendency towards high-mass companions. However, we do not find a significant correlation between the mass of the companions and their separation.

Conclusions.While based on a modest sample, our results clearly indicate that the origin of the high degree of multiplicity is rooted in the star formation mechanism of the sample stars. No clear evidence for one of the competing concepts of massive star formation (core accretion or competitive accretion) could be found. However, given that we find all of the companions within ∼120 au, our results are compatible with migration as a scenario for the formation of close massive binaries.
Type IIP supernova SN2016X in radio frequencies
Authors: Ruiz-Carmona R. , Sfaradi I. , Horesh A.
Published: May 2022

Context. The study of radio emission from core-collapse supernovae (SNe) probes the interaction of the ejecta with the circumstellar medium (CSM) and reveals details of the mass-loss history of the progenitor.

Aims. We report observations of the type IIP supernova SN 2016X during the plateau phase, at ages between 21 and 75 days, obtained with the Karl G. Jansky Very Large Array (VLA) radio observatory.

Methods. We modelled the radio spectra as self-absorbed synchrotron emission, and we characterised the shockwave and the mass-loss rate of the progenitor. We also combined our results with previously reported X-ray observations to verify the energy equipartition assumption.

Results. The properties of the shockwave are comparable to other type IIP supernovae. The shockwave expands according to a self-similar law R ∝ tm with m = 0.76 ± 0.08, which is notably different from a constant expansion. The corresponding shock velocities are approximately 10700–8000 km s−1 during the time of our observations. The constant mass-loss rate of the progenitor is Ṁ = (7.8 ± 0.9) × 10−7 α−8/19 (ϵB/0.1)−1 M⊙ yr−1, for an assumed wind velocity of 10 km s−1. We observe spectral steepening in the optically thin regime at the earlier epochs, and we demonstrate that it is caused by electron cooling via the inverse Compton effect. We show that the shockwave is characterised by a moderate deviation from energy equipartition by a factor of ϵe/ϵB ≈ 28, being the second type IIP supernova to show such a feature.
Volatile profile of two monovarietal white wines under different antioxidant environments during storage in bottle
Authors: Almeida Santos Cátia V. , da Silva Marco Gomes , Cabrita Maria João
Published: May 2022

The volatile organic compounds (VOCs) formed during winemaking can be modulated by several additives, namely by the use of sulphur dioxide (SO2) which has been well-accepted on winemaking as a preservative agent. However, some drawbacks associated with SO2wine application led to the need to reduce or replace its use. In this work, VOCs profile after storage in bottle under different antioxidant conditions of two Portuguese monovarietal wines (‘Arinto’ and ‘Síria’) was studied. Wines were obtained by different winemaking environments (0, 50, 100 mg/L of SO2and 100 mg/L ascorbic acid for ‘Síria’ and 15, 30, 45 mg/L of SO2and 100 mg/L of ascorbic acid for ‘Arinto’ both with and without bentonite). After alcoholic fermentation, a second SO2treatment was applied: 0 and 60 mg/L of SO2to ‘Arinto’ wines and 30 and 60 mg/L of SO2to ‘Síria’ wines. Wines were kept over lees for three months, bottled and analysed after three months in bottle. The VOCs present were analysed by HS-SPME-GC/MS six months after fermentation. The maturation conditions did not influence the evolution of free and total SO2. Regarding the VOCs profile evolution, the ANOVA analysis showed that esters are the most important group, presenting significant differences among samples. Through the PCA analysis, using wines after fermentation as reference, 74.13 % and 54.92 % of the variation were explained by the first two principal components for ‘Arinto’ and ‘Síria’, respectively. VOCs profile evolution of wines seems to be mainly influenced by the fermentation conditions.
Évolution récente et future de la ressource en eau dans les Alpes. Résultats d’une modélisation hydrologique spatialisée sur le bassin de l’Isère à Grenoble
Authors: Le Lay Matthieu , Brenot Agnès , Gailhard Joël , Bernard Pierre
Published: May 2022

Comment évoluent les ressources en eau dans les Alpes sous l’effet du changement climatique ? Diminution de l’enneigement, fonte des glaciers, étiages plus sévères : autant de questions aujourd’hui cruciales pour l’ensemble des usages de l’eau dans ces régions, parmi lesquels la production hydro-électrique. Y répondre suppose à la fois de savoir modéliser finement le fonctionnement de ces hydro-systèmes et de savoir quantifier l’évolution du climat à ces échelles. Une nouvelle version spatialement distribuée du modèle hydrologique MORDOR d’EDF [1] a été déployée sur l’ensemble du bassin versant de l’Isère à Grenoble, en valorisant l’ensemble des données hydro-nivologiques disponibles sur ce bassin (mesures de débit, d’enneigement, images satellites de surfaces enneigées, bilans glaciaires…). Elle a pour objectif de répondre aux nombreux enjeux que pose l’exploitation hydro-électrique de la vallée, en simulant la réponse hydrologique en tout point du bassin et dans différents contextes climatiques. Forcée par des scénarios climatiques préalablement dé-biaisés et régionalisés, elle permet de simuler l’évolution des débits en rivière, les changements de régimes saisonniers, ou encore l’évolution des contributions glaciaires. Autant de données d’entrée précieuses pour quantifier finement les changements déjà observés et adapter au mieux la gestion et l’exploitation des aménagements de la vallée.
Integrated System for Multi-Usage Reservoir Management in Sri Lanka
Authors: Welt Francois , Lawal Semiu , Manjula Nimanthi , Galappathi Sandun
Published: May 2022

The Mahaweli Authority of Sri Lanka (MASL) is responsible for planning the water allocation across five major River systems in Sri Lanka. This includes providing water to the 15 major hydro plants and over 32 irrigation areas. MASL has been using computer models since the1980’s to meet the various water demands over the entire system and establish the right balance between the multiple stakeholders as part of the calculation of a seasonal plan (SOP). This includes an evaluation of the risk associated with water shortages for irrigation. As part of an on-going modernization effort, a fully integrated system for multi-use reservoir management (Vista DSSTM) has been developed and implemented to help produce the seasonal plan on an operational basis. It includes a multi objective long and shortterm optimization model, extensive data acquisition capability as well as inflow and irrigation water demand forecasting. The system has been designed to dynamically address changes in conveyance maximum capacities due to outages or other unplanned maintenance activities, along with changes in water supply due to expected near-term rain events. The new implementation has been in operation over the last 12 months and is expected to provide greater flexibility in conducting the various analyses, promote higher data integration, and further optimize the use of the country’s water resources.
Hydropower as a catalyst for the energy transition within the European Green Deal Part I: urgency of the Green Deal and the role of Hydropower
Authors: Fry Jean-Jacques , Schleiss Anton J. , Morris Mark
Published: May 2022

The European Union has the ambition to be the first carbonneutral continent by 2050. To fulfil this objective and integrate into the grid the large amount of power from solar and wind, Europe can rely upon the high storage and flexible capacity of hydropower. Thus, new reservoirs and innovative use of current reservoirs will be needed to provide an effective contribution to this unprecedented European Green Deal. The project Hydropower Europe, funded by the H2020 research programme, is tasked with identifying innovative uses of reservoirs and prioritizing the associated innovation actions targeting an energy system with high flexibility and renewable share. The project deliverables are a Research and Innovation Agenda (RIA) listing the top strategic research and innovation directions and a Strategic Industry Roadmap (SIR) addressing non-technical actions and requests for the hydropower sector. This paper describes the vision of the project: “Hydropower as a catalyst for the energy transition”. In this paper (Part I), the Green Deal and the role of hydropower are outlined and discussed. In Part II of the paper, after highlighting the complex environment that hydropower is situated within in Europe, and the challenges of biodiversity, the main innovation and research directions (extracted from the RIA) and the main steps for combining multipurpose hydropower, in a sustainable, efficient and cost-effective manner (extracted from the SIR), are presented.
Circular Economic Modelling: Barriers and opportunities in turning circular within the construction sector
Authors: Andersen Birgitte Holt , Komkova Anastasija
Published: May 2022

Drawing on the findings and insights from two on-going research projects WOOL2LOOP and URBCON, we have developed a model to assess the circular economic potential while using secondary raw materials (SRMs) to substitute OPC (Ordinary Portland cement) partly or fully within the building materials and construction industry. Applying our Circular Economy model (CEM), we have assessed the business case at each step of the value circle from sourcing, pre-treatment, production, and sales. At each step we describe the baseline, intervention, costs, and benefit flows identified as a result of introducing intervention. Furthermore, we assess the externalities and identify potential barriers preventing the business case to un-fold. While WOOL2LOOP focus on the usage of mineral wool waste, URBCON has a broader scope on different industrial residuals and waste streams suitable to produce geopolymer cement. Our analysis shows that pre-treatment costs of the various SRMs, future supply and geographical availability of SRMs, constitute critical factors to the overall business case for using SRMs. On the demand side, the main critical factors identified relate to building standards and resistance to change within the construction sector itself. However, there are also very strong macro trends encouraging for different reasons the various stakeholders to shift towards climate-neutral production and consumption. The paper concludes by discussing different scenarios for the evolution of new value chains and industry structures likely to happen in a ‘perfect’ circular economy reality.
Environmental and socio-economic benefits of circularity in real estate management
Authors: Rydberg Tomas , Andersson Johanna , Gerhardsson Hanna , Kultje Eva , Lewrén Adam , Loh Lindholm Carina , Löfving Joel , Moberg Sandra
Published: May 2022

The environmental potential of reusing interior and building products (notably furniture, lighting, doors, windows, flooring and ceilings) has been calculated by a rather basic model based on life cycle approach. By making a calculation model available to housing and renovation companies in Sweden, a total of over 43000 items have been included in calculations as objects for reuse, stemming from about 130 renovation projects with a total waste saving of 800 tonnes of waste in the renovation stage. The first calculations of the corresponding avoided climate impact, from avoided waste management and avoided new product extraction and manufacturing, corresponds to around 1600 tonnes of CO2-equivalents. Translating this and other environmental aspects to monetary values with the EPS system, socio-economic savings is around 2.3 million Euro. Assuming the same composition of items for potential reuse from all renovation activities in Sweden and extrapolating to the total annual amount of building waste, the potential annual savings on the national scale is estimated to be 900000 tons of building waste and 1.3 million tons of CO2 equivalents, corresponding to around 7% of the total annual greenhouse gas emissions of the Swedish building sector. With the EPS evaluation, the total annual environmental benefit adds up to 600 million Euro. The calculation model is currently being refined to include a better coverage of logistics and refurbishment activities.
Prospective LCA and LCC applied on different Power-to-Gas technologies
Authors: Christian Koj Jan , Harzendorf Freia , Zapp Petra , Görner Klaus
Published: May 2022

Power-to-Gas technologies enable the integration of non-dispatchable renewable energy sources into several sectors and help decarbonize and transform them. This study investigates to which extent an increase in Power-to-Gas technology applications affects their prospective environmental and economic performance. A first combined prospective LCA and LCC for different Power-to-Gas technologies based on the learning curve concept is presented. For the considered case study of future electrolysis and methanation, the applicability of the concept is demonstrated and prospective LCA and LCC results are obtained. Under assumed conditions, highest decreases in environmental impacts and costs occur between the years 2025 and 2030. Polymer electrolyte membrane electrolysis shows prospective advantages over alkaline water electrolysis. All results indicate that an extension of Power-to-Gas deployment and accompanying learning effects until the year 2050 can lead to significant reductions of more than 70 % in terms of environmental impacts and life cycle costs.
Sustainability and Future Trajectories: How is Prospectivity Integrated into Life Cycle Sustainability Assessment?
Authors: Brand Urte , Papantoni Veatriki , Gómez Trillos Juan Camilo , Tippe Mareike , Lütkehaus Hauke , Oswald Matthias , Pade Christian , Vogt Thomas
Published: May 2022

The energy transition and associated objectives like climate change mitigation, economic efficiency, social acceptance and security of supply require technologies that are sustainable. With the help of a Life Cycle Sustainability Assessment (LCSA), such a holistic evaluation of energy technologies can be carried out. This in itself is very complex, since criteria of the different sustainability dimensions have to be compiled and integrated to give an overall result. However, LCSA often only considers the current development status of technologies and not their potential future developments. Particularly in the case of emerging technologies, possible future improvements or even negative impacts may occur in the course of technology development, which could significantly change the initial LCSA results. An early consideration of future developments of technologies in the context of so-called prospective LCSA is therefore highly relevant, but also of high complexity and associated with uncertainties. We evaluated how this complex topic of prospectivity has been dealt with in the LCSA community so far by conducting a literature review. Focusing on LCSA of energy technologies, we present our findings related to commonly used prospective methods and data, the underling motivation of their application as well as research gaps and potentials for further development.
Cascading Wood-based Construction Products – A Guideline for Product Development
Authors: Wagner Anna , Ott Stephan
Published: May 2022

From an overall perspective, the circular use of wood-based construction products can significantly contribute to the mitigation of climate change. To support the development of specific circular wood-based construction products, a general guideline for wood product industry has been created in this research. The guideline is based on the principle of cascade use describing the sequential use of a wooden resource for different purposes before its final incineration for energy use. To enable cascade use, guidance is given on fostering the development of recyclable products as well as on the use of secondary materials in wood-based construction products.
Green and circular procurement in public organizations – from single use to reuse and prolonged lifetime in the City of Malmö
Authors: Brunklaus Birgit , Wickman Clara , Börjesson Emma , Pedersen Lisa , Tunlid Johanna
Published: May 2022

The procurement in public organisations has traditionally been performed in a linear way. Using circular solutions could help public organisations to save resources and tackle climate change. The Swedish City of Malmö strives to include circular solutions and become a circular municipality. The goal of the study was to explore activities for increased reuse and visualise how circular material flows can reduce environmental impacts. The goal was also to develop a method for mapping material flows that can be used in the City of Malmö and other public organisations. The studied activities included in this study are the reuse of furniture and replacement of single use plastic with reuse alternatives, as well as prolonged lifetime of IT products and textiles. Life cycle analysis (LCA) based methods were used to estimate the reduction in environmental impact from the studied activities. The perception of circular activities within the City of Malmö was analysed with a survey. The results showed that the purchasing agreements with increased lifetime for clothing and IT products, lead to reduced environmental impacts. The results also showed that most employees are interested in using a digital sharing platform. Additionally, the results pointed out the need for a circular manager.
Making an impact through joint efforts - values, outcomes and lessons learned from 25 years of collaboration
Authors: Palander Sara , Wikström Anna , Rydberg Maria
Published: May 2022

The Swedish Life Cycle Center brings together Swedish life cycle competence and front-running companies. It has been instrumental in developing and adopting life cycle approaches in the Swedish society, whilst making important contributions to international initiatives. This paper describes results from the Centre’s 25-year long history and presents its core values and principles, which have been crucial for collaboration and development over the years.
Discussion of the triple bottom line benefits of server refurbishment
Authors: Kenny Rich , Wynne Astrid , Andrews Deborah
Published: May 2022

With a growing legislative push towards circularity and benefits in terms of staff attraction and retention, investment and turnover to companies who can display good sustainability credentials, more and more companies in the data centre sector are interested in adopting circular economy practices. This paper outlines the benefits of this on the triple bottom line of social, environmental and cost impacts. It also identifies the best use cases for refurbished components and remanufactured machines.
Sustainable product development by means of personalization – paradox or solution?
Authors: Briem Ann-Kathrin , Ziegler Daniel , Mathis Lesley-Ann , Wehner Daniel
Published: May 2022

Personalization of products and services entails not only risks but also potentials for sustainability. During the product development process, it is crucial to take into account future usage patterns and their variability. Even if the product itself is not personalized, a user-centered approach during the entire life cycle can unlock many potentials. Avoiding unnecessary functions and tailoring a product precisely to its user’s needs can lead to optimized sustainability performance during its use. Moreover, by developing and offering personalizable products that meet the requirements of the respective user, companies can tap into new market opportunities and increase their competitiveness. As a methodological basis, we introduce a combination of the Stuttgart models of personalization and personalized product development with life cycle thinking aspects and circularity strategies. In an interactive workshop the integrated model is discussed and participants can locate their own work and perspective within the broader personalization scheme. Different opportunities of personalization are highlighted from an environmental point of view.
The Circular Data Centre Compass – modelling and assessing data centre sustainability
Authors: Andrews Deborah , Bademci Bahattin , Adibi Naeem , Whitehead Beth , Ye Zhihui , Kerwin Kristina , Szablewski Carolina , Chenadec Julie
Published: May 2022

Data centres (DC) house electrical and electronic data processing and storage equipment. The data centre industry has grown from zero in the late 1980s into a global service provider with over 7 million sites in 2021. This rapid sectoral growth presents many challenges to environmental, social, and economic sustainability including the generation of large quantities of e-waste, (which is exacerbated by an under-developed recycling infrastructure, and a limited market for second life products) and potential threat to material supply chains, specifically Critical Raw Materials. There is an urgent need to improve sectoral sustainability, which includes development of a Circular Economy. The CEDaCI (a Circular Economy for the Data Centre Industry) project was launched in 2018 to initiate this by demonstrating its viability though business case studies, physical prototypes and digital tools, a key example being the Circular Data Centre Compass (CDCC) – a unique online tool that includes original primary source data. This tool allows users to compare and assess the overall life cycle sustainability of different servers, the criticality of embodied materials and the circularity of current and proposed designs. Therefore, the CDCC improves overall life cycle management of data centres, which increases supply chain security and reduces risk of DC service interruption.
On the numerical approximation of some inverse problems governed by nonlinear delay differential equation
Authors: Nachaoui Mourad , Nachaoui Abdeljalil , Tadumadze Tamaz
Published: May 2022

The paper deals with the approximate solving of an inverse problem for the nonlinear delay differential equation, which consists of finding the initial moment and delay parameter based on some observed data. The inverse problem is considered as a nonlinear optimal control problem for which the necessary conditions of optimality are formulated and proved. The obtained optimal control problem is solved by a method based on an improved parallel evolutionary algorithm. The efficiency of the proposed approach is demonstrated through various numerical experiments.
Liver tumor ablation enhancement by induction-heating system with bitter-like deep magnetic field coil
Authors: Hung Chia-Ming , Tai Cheng-Chi
Published: May 2022

The heated metal needle used for tumor thermotherapy is considered crucial for enhancing the practicality of cauterization using electromagnetic induction-heating techniques. In this study, a novel coil capable of producing a deep magnetic field is designed. In the proposed design, the coil structure is improved to enhance the intensity of the coil’s deep magnetic field and its suitability for deep-tissue cauterization. Furthermore, a series of experiments are conducted using a single and consistent input current. The heating experiments are conducted at varying depths by placing the needle beneath the coil. The proposed coil significantly increases the induction-heating temperature and provides a solution to the long-standing problem of insufficient needle temperature. This research has also improved the usability of the induction-heating equipment in the field of deep tumor ablation.
Mechanism of remote epitaxy of stanene on Cu(111) substrate through monolayer graphene linking
Authors: Wu Pingru , Liu Xingen , Liang Qifeng , Liu Zhun
Published: May 2022

Graphene-coated substrates have a significant effect on regulating the commensurate epilayer growth of ionic thin-films, which has demonstrated that the polarity of atomic binding in ionic-bonded materials is strong enough to penetrate through a few-layer graphene, but that from the covalent-bonded material is screened even by a monolayer graphene (MLG). However, recent studies have demonstrated that the covalent-bonded stanene film can also be obtained by the remote heteroepitaxy on the monolayer graphene-covered Cu(111) substrate. In this work, we use first-principles calculations to uncover the microscopic mechanism of the unusual remote interactions, which facilitate the Sn adatom growth on the MLG-covered Cu substrate. Our calculations suggest that the lattice sites of MLG determine the adatom registry and provide an essential mediator role in the extended adatom-linking-substrate interactions, whereas the Cu substrate under the MLG reinforces the adsorption on the entire surface by the extended hybridization of MLG/Cu(111) interfacial states with the Sn adatom localized states. This finding provides a novel insight into the remote epitaxial mechanism of 2D films on the MLG-covered metal substrates, which opens the opportunity in the field of vdW (van der Waals) epitaxial of low-dimensional element crystalline and their transferable integration.
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Authors: Yuan Xiang , Visscher Lucas , Gomes André Severo Pereira
Published: May 2022

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). In this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H2Z2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.
The role of intramolecular relaxations on the structure and stability of vapor-deposited glasses
Authors: Zhang Aixi , Moore Alex R. , Zhao Haoqiang , Govind Shivajee , Wolf Sarah E. , Jin Yi , Walsh Patrick J. , Riggleman Robert A. , Fakhraai Zahra
Published: May 2022

Stable glasses (SGs) are formed through surface-mediated equilibration (SME) during physical vapor deposition (PVD). Unlike intermolecular interactions, the role of intramolecular degrees of freedom in this process remains unexplored. Here, using experiments and coarse-grained molecular dynamics simulations, we demonstrate that varying dihedral rotation barriers of even a single bond, in otherwise isomeric molecules, can strongly influence the structure and stability of PVD glasses. These effects arise from variations in the degree of surface mobility, mobility gradients, and mobility anisotropy, at a given deposition temperature (Tdep). At high Tdep, flexible molecules have access to more configurations, which enhances the rate of SME, forming isotropic SGs. At low Tdep, stability is achieved by out of equilibrium aging of the surface layer. Here, the poor packing of rigid molecules enhances the rate of surface-mediated aging, producing stable glasses with layered structures in a broad range of Tdep. In contrast, the dynamics of flexible molecules couple more efficiently to the glass layers underneath, resulting in reduced mobility and weaker mobility gradients, producing unstable glasses. Independent of stability, the flattened shape of flexible molecules can also promote in-plane orientational order at low Tdep. These results indicate that small changes in intramolecular relaxation barriers can be used as an approach to independently tune the structure and mobility profiles of the surface layer and, thus, the stability and structure of PVD glasses.
Multi-objective optimization of micro-energy network considering exergy efficiency
Authors: Cheng Jiawei , Mu Longhua , Liang Ziwen
Published: May 2022

Compared with energy networks that only distribute a single kind of energy, the unique feature of micro-energy networks lies in the efficient and coordinated utilization of heterogeneous energy. To measure the quality of energy and to compare the capability of different energy sources or systems, exergy is a generally accepted tool in thermodynamics. Therefore, it is of great significance to introduce exergy to analyze energy utilization in quality. First, based on exergy analysis of a micro-energy network, a multi-objective optimal scheduling strategy considering exergy efficiency and economic costs is proposed, and a multi-objective optimal scheduling model is established. Second, the specified weights cannot be adjusted flexibly during the scheduling process; the optimal model can update the weights hourly and find the multi-objective optimal solution. The hunting algorithm is used to solve the optimization problem of this scheduling model, which has multiple constraints and variables. Finally, the simulation results show that the operating cost of the multi-objective scheduling model is reduced by 3.93% in summer, 7.87% in winter, and the overall exergy efficiency of the proposed model is increased by 1.92% in summer, 2.46% in winter, compared to single-objective optimization models. The results prove that the proposed multi-objective optimal scheduling strategy is effective and feasible.
Rheology of supercooled P–Se glass-forming liquids: From networks to molecules and the emergence of power-law relaxation behavior
Authors: Yuan Bing , Aitken Bruce G. , Sen Sabyasachi
Published: May 2022

The effect of the network-to-molecular structural transformation with increasing phosphorus content in PxSe100−x (30 ≤ x ≤ 67) supercooled liquids on their shear-mechanical response is investigated using oscillatory shear rheometry. While network liquids with 30 ≤ x ≤ 40 are characterized by shear relaxation via a network bond scission/renewal process, a Maxwell scaling of the storage (G′) and loss (G″) shear moduli, and a frequency-independent viscosity at low frequencies, a new relaxation process emerges in liquids with intermediate compositions (45 ≤ x ≤ 50). This process is attributed to an interconversion between network and molecular structural moieties. Predominantly molecular liquids with x ≥ 63, on the other hand, are characterized by a departure from Maxwell behavior as the storage modulus shows a linear frequency scaling G′(ω) ∼ ω over nearly the entire frequency range below the G′–G″ crossover and a nearly constant ratio of G″/G′ in the terminal region. Moreover, the dynamic viscosity of these rather fragile molecular liquids shows significant enhancement over that of network liquids at frequencies below the dynamical onset and does not reach a frequency-independent regime even at frequencies that are four orders of magnitude lower than that of the onset. Such power-law relaxation behavior of the molecular liquids is ascribed to an extremely broad distribution of relaxation timescales with the coexistence of rapid rotational motion of individual molecules and cooperative dynamics of transient molecular clusters, with the latter being significantly slower than the shear relaxation timescale.
Computational assessment of the nasal air conditioning and paranasal sinus ventilation from nasal assisted breathing therapy
Authors: Khamooshi Mehrdad , Fletcher David F. , Salati Hana , Vahaji Sara , Gregory Shaun , Inthavong Kiao
Published: May 2022

Nasal cannula oxygen therapy is a common treatment option for patients with respiratory failure but needs further investigation to understand its potential for use for assisted breathing. Air with a high oxygen level is introduced into the nasal cavity using a nasal cannula during assisted breathing via oxygen therapy. The treatment impacts the nasal airflow dynamics and air-conditioning function. This study aims to investigate the nasal heat and mass transfer and sinus ventilation during assisted breathing at different operating conditions using computational fluid dynamics simulations. The nasal geometry was reconstructed from high-resolution computed tomography scans of a healthy subject. A constant inhalation flow rate of 15 LPM (liters per minute) was used, and the nasal cannula flow rate was set to between 5 and 15 LPM. The results demonstrated that assisted breathing at a high flow rate impacted sinus ventilation. It also changed the mucosal surface heat and mass transfer, thus inhaled air temperature and humidity. The high flow assisted breathing at 36 °C affected the nasal heat flux the most compared with other breathing conditions, while the low flow assisted breathing had minimal effect and, therefore, could be considered ineffective for any relevant treatment.