bluuebunny/crossref_metadata_2025 huggingface dataset:
Impact assessment of river sand resource shortage under different policy scenarios in China
Authors: Xiao Jianzhuang , Zhang Hanghua , Hu Xiaolong , Ding Tao , Xiao Xuwen
Published: May 2023

More than half of the annual global concrete materials were produced in China due to the rapid developing construction industry, which partly led to the shortage of river sand. However, mining rate exceeds the natural replenishment rate of river sand recently, resulting in depletion of natural river sand accumulation. The increasing demand of river sand influences lots of aspects including altered landforms, increasing carbon emissions, ecological deterioration, international trades and disputes. To face the river sand resource shortage in China and to propose possible coping strategies, the data of river sand for construction in China and other related data were collected, and it is suggested that effective policy measures should be taken right now to protect river sand and strictly manage sand mining. Professional solutions for river sand shortage can be summarized as “5Rs” principle, which includes reduce, recycle. reuse, replace and recover. System dynamic model is established to predict the trend of river sand shortage and it was predicted that the gap between river sand supply and demand will come up to 63%. The impact of three policy scenarios is tested in the model, and the gap can be reduced to 35% by single policy scenario, while the scenario with all policy measures is able to reduce the contradiction between supply and demand to 4%. Suggestions are proposed from the aspects of structural and material technology, policy measures and international alliances. Attention should be paid to the shortage of river resources, to realize the sustainable development of the construction industry and other related industries, and to promote the harmonious coexistence of human and nature.
The Rationale and the Perils of Failing to Invoke State Responsibility for Cyber-Attacks: The Case of the EU Cyber Sanctions
Authors: Poli Sara , Sommario Emanuele
Published: May 2023

Malicious cyber activities are on the rise. States and other relevant actors need to constantly adapt to the evolving cyber threat landscape, including by setting up effective deterrence mechanisms. This is what the European Union (EU) has done through the adoption of Common Foreign and Security Policy (CFSP) Decision 2019/797, which allows it to impose targeted sanctions to deter and respond to cyberattacks that constitute an external threat to the EU or its member states. However, in contrast to other horizontal regimes of restrictive measures in force within the EU, foreign governments are not included as potential targets of cyber sanctions. Moreover, the recital of the Decision specifies that the adoption of restrictive measures does not involve attribution of international responsibility for cyber-attacks to a third State. This article aims at identifying the rationale behind the inclusion of these distinctive features. It starts by considering the legal uncertainty that surrounds attribution of international responsibility for cyber operations. Next, it explains why the EU is not well placed to invoke third-State responsibility, and the reasons behind its reluctance to do so. It will then illustrate the risks inherent in the lack of a clear legal framework to attribute the responsibility of cyber-attacks to third countries. This may have serious consequences in terms of legal certainty when a cyber-attack amounts to a breach of the prohibition on the use of force in international relations. Then, we explore recent developments in EU legislation in the area of cyber security and the possibility to strenghten the powers of the European Union Agency for Cybersecurity (ENISA). We draw two conclusions: first, the Union might develop the capacity to attribute cyber attacks to specific actors and there is an interest to do so. However, Member States are probably still reticent to take this step. Two, despite the advantages of establishing a reliable attribution mechanisms, it is submitted that the majority of States prefers to take advantage of a regulative gap that allows them to react to cyber incidents as they see fit.
Patterns of Irish Civil War Memory in Later-Generation Oral Histories
Authors: Foster Gavin
Published: May 2023

No phase of Ireland's 1913–23 revolution has proven as challenging for social remembrance as the 1922–3 civil war. While the conflict structured party politics and fuelled political agendas for decades, its toxic memory was widely regarded as best forgotten. Yet, as Beiner has argued, even ‘when communities try . . . to forget discomfiting historical episodes’, they still ‘retain muted recollections’. Drawing on oral history interviews, this article examines civil war silences and selective memories transmitted across generations among families and communities impacted by the conflict. Themes to be touched on include silence; memories of incidents of violence and other traumatic experiences; partisan animosities and political reverberations of the period; and the material and physical manifestations of civil war memory. Consideration of these patterns illuminates complexities in nationalist memory in Ireland, while it suggests broader insights into how societies and communities make sense of divisive historical episodes.
Case report: 3D-printed model for surface mould preparation on a patient with Down’s syndrome
Authors: Al Amri Iqbal , Inippully Somasundaran Rohit , Al Fishawy Mahmoud , Babu Nirmal , Al Siyabi Hajir Sulaiman , Al Ghafri Mohammad
Published: May 2023

Introduction:

A patient with Down’s syndrome, with dermatofibrosarcoma protuberans, was intended for adjuvant radiotherapy. The lesion was on the parietal region of the head of the patient. Given the proximity of the lesion to the brain, the curvature of the lesion, and potential complications of anaesthesia for a Down’s syndrome patient, brachytherapy was the appropriate treatment. Anaesthesia complications for patients with Down’s syndrome are airway infections, atlanto-occipital dislocation and bradycardia.

Method:

Instead of sedating the patient in order to prepare a mould applicator, a 3D-printed model of the patient’s head was used. This allowed us greater time to prepare the applicator in a more relaxed environment.

Result:

The fit of the mould applicator on the patient was satisfactory. Minimum air gaps were observed. The treatment could be completed with sedation only.

Conclusion:

We were able to achieve an equivalent dose of 44·69 Gy in 5 sessions of brachytherapy, significantly reducing the anaesthesia sessions and the associated risks. A drawback of 3D printing is that it takes several hours to print the model.
Predicting Swarm Equatorial Plasma Bubbles via Machine Learning and Shapley Values
Authors: Reddy S. A. , Forsyth C. , Aruliah A. , Smith A. , Bortnik J. , Aa E. , Kataria D. O. , Lewis G.
Published: May 2023

In this study we present AI Prediction of Equatorial Plasma Bubbles (APE), a machine learning model that can accurately predict the Ionospheric Bubble Index (IBI) on the Swarm spacecraft. IBI is a correlation (R2) between perturbations in plasma density and the magnetic field, whose source can be Equatorial Plasma Bubbles (EPBs). EPBs have been studied for a number of years, but their day‐to‐day variability has made predicting them a considerable challenge. We build an ensemble machine learning model to predict IBI. We use data from 2014 to 2022 at a resolution of 1s, and transform it from a time‐series into a 6‐dimensional space with a corresponding EPB R2 (0–1) acting as the label. APE performs well across all metrics, exhibiting a skill, association and root mean squared error score of 0.96, 0.98 and 0.08 respectively. The model performs best post‐sunset, in the American/Atlantic sector, around the equinoxes, and when solar activity is high. This is promising because EPBs are most likely to occur during these periods. Shapley values reveal that F10.7 is the most important feature in driving the predictions, whereas latitude is the least. The analysis also examines the relationship between the features, which reveals new insights into EPB climatology. Finally, the selection of the features means that APE could be expanded to forecasting EPBs following additional investigations into their onset.
Modeling the Transport and Retention of Nanoparticles in a Single Partially Saturated Pore in Soil
Authors: Jayaraj J. , Seetha N. , Hassanizadeh S. Majid
Published: May 2023

Pore‐network models are powerful tools for studying particle transport in complex porous media, and investigating the role of interfaces in their fate. The first step in simulating particle transport using pore‐network models is to quantitatively describe particle transport in a single pore, and obtain relationships between pore‐averaged deposition rate coefficients and various pore‐scale parameters. So, in this study, a three‐dimensional (3D) mathematical model is developed to simulate the transport and retention of nanoparticles within a single partially saturated pore with an angular cross‐section. The model accounts for particle deposition at solid‐water interfaces (SWIs), air‐water interfaces (AWIs), and air‐water‐solid (AWS) contact regions. We provide a novel formulation for particle diffusive transport from AWI to AWS, where particles are assumed to be retained irreversibly by capillary forces. The model involves 12 dimensionless parameters representing various physicochemical conditions. The 3D model results are averaged over the pore cross‐section and then fitted to breakthrough curves from one‐dimensional (1D) advection‐dispersion‐sorption equations with three‐site kinetics to estimate 1D‐averaged deposition rate coefficients at interfaces. We find that half‐corner angle, particle size, radius of curvature of AWI, and mean flow velocity have a significant effect on those coefficients. In contrast, chemical parameters such as ionic strength and surface potentials of particles and interfaces have negligible effects. AWS is found to be the major retention site for particles, especially for hydrophobic particles. We develop algebraic relationships between 1D‐averaged deposition rate coefficients at interfaces vis‐à‐vis various pore‐scale parameters. These relationships are needed for pore‐network models to upscale nanoparticle transport to continuum scale.
Restoring the Mesopotamian Rivers for Future Generations: A Practical Approach
Authors: Hossain Faisal , Alwash Azzam , Minocha Sanchit , Eldardiry Hisham
Published: May 2023

It is not an understatement to say that a thriving and healthy river system for the Mesopotamian region means a thriving economy for all with a productive agriculture and a sustainable manufacturing base that needs reliable water supply and cheap power. When looked at from a 30,000 feet from the ground, the Mesopotamian region began experiencing a steady decline in the health of its rivers from the 1980s with a series of unfortunate man‐made events ranging from wars to uncoordinated dam development. While there have been many analyses and historical dissection of the current water situation, one question that we all need to ask now is How can we restore the Mesopotamian rivers?
An unusual tandem kinase fusion protein confers leaf rust resistance in wheat
Authors: Wang Yajun , Abrouk Michael , Gourdoupis Spyridon , Koo Dal-Hoe , Karafiátová Miroslava , Molnár István , Holušová Kateřina , Doležel Jaroslav , Athiyannan Naveenkumar , Cavalet-Giorsa Emile , Jaremko Łukasz , Poland Jesse , Krattinger Simon G.
Published: May 2023

The introgression of chromosome segments from wild relatives is an established strategy to enrich crop germplasm with disease-resistance genes1. Here we use mutagenesis and transcriptome sequencing to clone the leaf rust resistance gene Lr9, which was introduced into bread wheat from the wild grass species Aegilops umbellulata2. We established that Lr9 encodes an unusual tandem kinase fusion protein. Long-read sequencing of a wheat Lr9 introgression line and the putative Ae. umbellulata Lr9 donor enabled us to assemble the ~28.4-Mb Lr9 translocation and to identify the translocation breakpoint. We likewise cloned Lr58, which was reportedly introgressed from Aegilopstriuncialis3, but has an identical coding sequence compared to Lr9. Cytogenetic and haplotype analyses corroborate that the two genes originate from the same translocation event. Our work sheds light on the emerging role of kinase fusion proteins in wheat disease resistance, expanding the repertoire of disease-resistance genes for breeding.
Fertilization altered co-occurrence patterns and microbial assembly process of ammonia-oxidizing microorganisms
Authors: Ma Mingchao , Zhao Yubin , Jiang Xin , Guan Dawei , Yuan Ming , Cao Fengming , Li Li , Zhou Jing , Ding Jianli , Li Jun
Published: May 2023

Ammonia-oxidizing archaea and bacteria (AOA and AOB, respectively) are important intermediate links in the nitrogen cycle. Apart from the AOA and AOB communities in soil, we further investigated co-occurrence patterns and microbial assembly processes subjected to inorganic and organic fertilizer treatments for over 35 years. The amoA copy numbers and AOA and AOB communities were found to be similar for the CK and organic fertilizer treatments. Inorganic fertilizers decreased the AOA gene copy numbers by 0.75–0.93-fold and increased the AOB gene copy numbers by 1.89–3.32-fold compared to those of the CK treatment. The inorganic fertilizer increased Nitrososphaera and Nitrosospira. The predominant bacteria in organic fertilizer was Nitrosomonadales. Furthermore, the inorganic fertilizer increased the complexity of the co-occurrence pattern of AOA and decreased the complexity pattern of AOB comparing with organic fertilizer. Different fertilizer had an insignificant effect on the microbial assembly process of AOA. However, great difference exists in the AOB community assembly process: deterministic process dominated in organic fertilizer treatment and stochastic processes dominated in inorganic fertilizer treatment, respectively. Redundancy analysis indicated that the soil pH, NO3−N, and available phosphorus contents were the main factors affecting the changes in the AOA and AOB communities. Overall, this findings expanded our knowledge concerning AOA and AOB, and ammonia‐oxidizing microorganisms were more disturbed by inorganic fertilizers than organic fertilizers.
Hybrid quantum-classical machine learning for generative chemistry and drug design
Authors: Gircha A. I. , Boev A. S. , Avchaciov K. , Fedichev P. O. , Fedorov A. K.
Published: May 2023

Deep generative chemistry models emerge as powerful tools to expedite drug discovery. However, the immense size and complexity of the structural space of all possible drug-like molecules pose significant obstacles, which could be overcome with hybrid architectures combining quantum computers with deep classical networks. As the first step toward this goal, we built a compact discrete variational autoencoder (DVAE) with a Restricted Boltzmann Machine (RBM) of reduced size in its latent layer. The size of the proposed model was small enough to fit on a state-of-the-art D-Wave quantum annealer and allowed training on a subset of the ChEMBL dataset of biologically active compounds. Finally, we generated 2331 novel chemical structures with medicinal chemistry and synthetic accessibility properties in the ranges typical for molecules from ChEMBL. The presented results demonstrate the feasibility of using already existing or soon-to-be-available quantum computing devices as testbeds for future drug discovery applications.
GPU accelerated digital twins of the human heart open new routes for cardiovascular research
Authors: Viola Francesco , Del Corso Giulio , De Paulis Ruggero , Verzicco Roberto
Published: May 2023

The recruitment of patients for rare or complex cardiovascular diseases is a bottleneck for clinical trials and digital twins of the human heart have recently been proposed as a viable alternative. In this paper we present an unprecedented cardiovascular computer model which, relying on the latest GPU-acceleration technologies, replicates the full multi-physics dynamics of the human heart within a few hours per heartbeat. This opens the way to extensive simulation campaigns to study the response of synthetic cohorts of patients to cardiovascular disorders, novel prosthetic devices or surgical procedures. As a proof-of-concept we show the results obtained for left bundle branch block disorder and the subsequent cardiac resynchronization obtained by pacemaker implantation. The in-silico results closely match those obtained in clinical practice, confirming the reliability of the method. This innovative approach makes possible a systematic use of digital twins in cardiovascular research, thus reducing the need of real patients with their economical and ethical implications. This study is a major step towards in-silico clinical trials in the era of digital medicine.
Adaptive fuzzy sliding mode control of an actuator powered by two opposing pneumatic artificial muscles
Authors: Duong Minh-Duc , Pham Quang-Thuyet , Vu Tuan-Chien , BUI Ngoc-Tam , Dao Quy-Thinh
Published: May 2023

Pneumatic artificial muscle (PAM) is a potential actuator in human–robot interaction systems, especially rehabilitation systems. However, PAM is a nonlinear actuator with uncertainty and a considerable delay in characteristics, making control challenging. This study presents a discrete-time sliding mode control approach combined with the adaptive fuzzy algorithm (AFSMC) to deal with the unknown disturbance of the PAM-based actuator. The developed fuzzy logic system has parameter vectors of the component rules that are automatically updated by an adaptive law. Consequently, the developed fuzzy logic system can reasonably approximate the system disturbance. When operating the PAM-based system in multi-scenario studies, experimental results confirm the efficiency of the proposed strategy.
Unlocking multidimensional cancer therapeutics using geometric data science
Authors: Parashar Deepak
Published: May 2023

Personalised approaches to cancer therapeutics primarily involve identification of patient sub-populations most likely to benefit from targeted drugs. Such a stratification has led to plethora of designs of clinical trials that are often too complex due to the need for incorporating biomarkers and tissue types. Many statistical methods have been developed to address these issues; however, by the time such methodology is available research in cancer has moved on to new challenges and therefore in order to avoid playing catch-up it is necessary to develop new analytic tools alongside. One of the challenges facing cancer therapy is to effectively and appropriately target multiple therapies for sensitive patient population based on a panel of biomarkers across multiple cancer types, and matched future trial designs. We present novel geometric methods (mathematical theory of hypersurfaces) to visualise complex cancer therapeutics data as multidimensional, as well as geometric representation of oncology trial design space in higher dimensions. The hypersurfaces are used to describe master protocols, with application to a specific example of a basket trial design for melanoma, and thus setup a framework for further incorporating multi-omics data as multidimensional therapeutics.
Intra-group competition and social dynamics regarding dispersal and maturation in wild Javan gibbon (Hylobates moloch)
Authors: Choi Ahyun , Yi Yoonjung , Mardiastuti Ani , Choe Jae C.
Published: May 2023

Natal dispersal is an important life-history trait in all animal taxa. In pair-living species, parent–offspring competition derived from the offspring’s maturity can motivate the natal dispersal of offspring. However, not much has been known about the dispersal mechanisms of pair-living gibbons. To test food and mate competition as potential reasons for dispersal, we investigated the effect of the offspring age and sex on relationships between parents and offspring in wild Javan gibbon (Hylobates moloch) in Gunung Halimun-Salak National Park, Indonesia. We collected behavioral data for two years between 2016 and 2019. We found that aggression from parents toward offspring increased in both feeding and non-feeding context as the offspring got older. Offspring received more aggression from the parent of the same sex in the general context. While offspring decreased co-feeding and grooming time with parents as they got older, there was no change in the proximity and approach to parents. The results imply the presence of both intra-group food and mate competition which increase with the offspring’s age. We highlight that increased competition between maturing offspring and parents changes their social relationships and peripheralizes offspring from the natal group which will eventually motivate offspring to disperse in Javan gibbons.
Using remotely monitored patient activity patterns after hospital discharge to predict 30 day hospital readmission: a randomized trial
Authors: Patel Mitesh S. , Volpp Kevin G. , Small Dylan S. , Kanter Genevieve P. , Park Sae-Hwan , Evans Chalanda N. , Polsky Daniel
Published: May 2023

Hospital readmission prediction models often perform poorly, but most only use information collected until the time of hospital discharge. In this clinical trial, we randomly assigned 500 patients discharged from hospital to home to use either a smartphone or wearable device to collect and transmit remote patient monitoring (RPM) data on activity patterns after hospital discharge. Analyses were conducted at the patient-day level using discrete-time survival analysis. Each arm was split into training and testing folds. The training set used fivefold cross-validation and then final model results are from predictions on the test set. A standard model comprised data collected up to the time of discharge including demographics, comorbidities, hospital length of stay, and vitals prior to discharge. An enhanced model consisted of the standard model plus RPM data. Traditional parametric regression models (logit and lasso) were compared to nonparametric machine learning approaches (random forest, gradient boosting, and ensemble). The main outcome was hospital readmission or death within 30 days of discharge. Prediction of 30-day hospital readmission significantly improved when including remotely-monitored patient data on activity patterns after hospital discharge and using nonparametric machine learning approaches. Wearables slightly outperformed smartphones but both had good prediction of 30-day hospital-readmission.
The first-trimester serum high-temperature requirement protease A4 and uterine artery Doppler for the prediction of preeclampsia
Authors: Siricharoenthai Patcharaporn , Phupong Vorapong
Published: May 2023

The objective of this study was to investigate the predictive value of serum high-temperature requirement protease A4 (HtrA4) and the first-trimester uterine artery in predicting preeclampsia in singleton pregnancy. Pregnant women at gestational age 11–13+6 weeks, who visited the antenatal clinic at King Chulalongkorn Memorial Hospital, Department of Obstetrics and Gynecology, Faculty of Medicine, Chulalongkorn University during April 2020–July 2021 were included. Serum HtrA4 levels and transabdominal uterine artery Doppler ultrasound were performed to evaluate this combination for calculating the predictive value of preeclampsia. While 371 singleton pregnant women enrolled in this study, 366 completed it. Thirty-four (9.3%) women had preeclampsia. Mean serum HtrA4 levels were higher in the preeclampsia group than in the control group (9.4 ± 3.9 vs 4.6 ± 2.2 ng/ml, p < 0.001). The mean uterine artery pulsatility index (UtA-PI) was higher in the group with early onset preeclampsia than in the control group (2.3 ± 0.5 vs 1.7 ± 0.5, p = 0.002). The sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV) were 76.5%, 90.7%, 45.6%, and 97.4%, respectively, when using serum HtrA4 levels above 1.8 multiples of the median for the gestational age as a cut-off value for predicting preeclampsia. A combination of serum HtrA4 levels and UtA-PI > 95th percentile yielded sensitivity, specificity, PPV, and NPV of 79.4%, 86.1%, 37% and 97.6%, respectively, for the prediction of preeclampsia. A combination of serum HtrA4 levels and uterine artery Doppler in the first trimester had good sensitivity for predicting preeclampsia.
Deep learning to detect macular atrophy in wet age-related macular degeneration using optical coherence tomography
Authors: Wei Wei , Southern Joshua , Zhu Kexuan , Li Yefeng , Cordeiro Maria Francesca , Veselkov Kirill
Published: May 2023

Here, we have developed a deep learning method to fully automatically detect and quantify six main clinically relevant atrophic features associated with macular atrophy (MA) using optical coherence tomography (OCT) analysis of patients with wet age-related macular degeneration (AMD). The development of MA in patients with AMD results in irreversible blindness, and there is currently no effective method of early diagnosis of this condition, despite the recent development of unique treatments. Using OCT dataset of a total of 2211 B-scans from 45 volumetric scans of 8 patients, a convolutional neural network using one-against-all strategy was trained to present all six atrophic features followed by a validation to evaluate the performance of the models. The model predictive performance has achieved a mean dice similarity coefficient score of 0.706 ± 0.039, a mean Precision score of 0.834 ± 0.048, and a mean Sensitivity score of 0.615 ± 0.051. These results show the unique potential of using artificially intelligence-aided methods for early detection and identification of the progression of MA in wet AMD, which can further support and assist clinical decisions.
Research on the spatial correlation and formation mechanism between traditional villages and rural tourism
Authors: Li ZiYang , Yang MeiYu , Zhou XianLan , Li ZhiGang , Li HaiDong , Zhai FeiFei , Zhang Yan , Zhang YunXing
Published: May 2023

In recent years, the survival and development of traditional villages in China have been serious challenges. Rural tourism is regarded as an important way to solve rural problems, and the combination of rural culture and tourism has become a new power point for rural development. Therefore, it is necessary to explore the spatial distribution structure between traditional villages and rural tourism. In this paper, rural tourism was represented by the rural tourism characteristic village (RTCV), and Henan Province, China, was taken as a study area to analyze the distribution pattern and spatial correlation of rural tourism and traditional village (TV) and discuss the relationship between the spatial correlation and regional natural environment and socioeconomic factors. The results show that the coupling of the spatial correlation between RTCVs and TVs in Henan was clear. They could be divided into 5 regions based on geographical factors. In addition, the research summarized 4 typical spatial structures between TVs and RTCVs in Henan based on the regional symbiosis theory, and the spatial pattern formation mechanism of TVs and RTCVs was discussed based on three driving mechanisms. The spatial structure of the two can provide reference value for other developing countries and regions to achieve sustainable rural development.
Low-temperature solution-processed LaNiO3 hole-transport layer for UV-stable inverted perovskite solar cells
Authors: Cui Xiaxia , Jin Junjun , Zhu Zhenkun , Guo Tonghui , Tang Qiang , Zhou Yuan , Li Lin , Wang Zhen , Tang Guanqi , Tai Qidong
Published: May 2023

We report a solution-processed method to prepare an inorganic LaNiO3 HTL at low temperature (<150 °C) for the first time. A PCE of 17.15% is obtained with 2PACz surface passivation. Moreover, the LNO-based PSCs exhibit excellent UV stability.
Visible-light-driven photoreforming of poly(ethylene terephthalate) plastics via carbon nitride porous microtubes
Authors: Guo Shuhui , Huang Yuanyong , Li Di , Xie Zhongkai , Jia Yujing , Wu Xiaojie , Xu Dongbo , Shi Weidong
Published: May 2023

The CN0.14PM photocatalyst presents the first example of visible-light-driven photoreforming of PET over a completely metal-free single-component semiconductor without any co-catalyst.
The spin caloritronic transport properties of newly designed devices consisting of a sawtooth graphene nanoribbon and its derived five-member ring structure
Authors: Ni Yun , Chen Kun , Hu Ni , Deng Gang , Liu Jian , Chen Mingyan
Published: May 2023

The metal–semiconductor junction exhibits outstanding spin Seebeck effects and thermally induced giant magnetoresistance. The metal–semiconductor–metal junction achieves nearly 100% spin polarization and perfect thermally induced pure spin-currents.
Reactions of oxygen atoms with fluoroform and its radiolysis products: matrix isolation and ab initio study
Authors: Sosulin Ilya S. , Shiryaeva Ekaterina S. , Tyurin Daniil A. , Feldman Vladimir I.
Published: May 2023

The reactions of “hot” singlet oxygen atoms with fluoroform molecules in low-temperature matrices result in prompt formation of COF2 molecules and their complexes with HF.
A comparative study of H2 sensing performance of stoichiometric polymorphs of titanium carbide MXenes loaded with Pd nanodots
Authors: Yang Zhiwei , Dong Lijuan , Chen Qian , Wang Zeyi , Cao Jiacheng , Dong Mengwei , Wang Jian , Zhang Jian , Huang Xiao
Published: May 2023

MXenes loaded with Pd nanodots were prepared using a facile photoreduction method, and the enhanced sensing properties of Pd/Ti2CTx were attributed to more effective modulation of the interfacial barrier height.
Biocatalytic reduction of alkenes in micro-aqueous organic solvent catalysed by an immobilised ene reductase
Authors: Villa Rocio , Ferrer-Carbonell Claudia , Paul Caroline E.
Published: May 2023

Immobilised TsOYE on Celite carrier catalyses the bioreduction of activated alkenes in pure organic solvent, providing full conversion to (chiral) products.
Scalable synthesis of porous graphite/silicon@pitch carbon nanocomposites derived from wastes of silica fume for high-performance lithium storage
Authors: Wang Bo , Li Yue , Wu Nan , Liu Kun , Yin Liujie , Han Ziyi
Published: May 2023

A novel porous SG/Si@C nanocomposites was fabricated with a scalable and cost-effective method, including the processes of mechanical ball milling, spray-drying, and followed by simultaneously magnesiothermic reduction and carbonization processes.
Synthesis of N-Phenylcarbamate by C–N Coupling Reaction without Metal Participation
Authors: Ablajan Keyume , Ji Long
Published: May 2023

We have developed a new method for the synthesis of carbamates from amine and hydrazine formate. The reaction occurs in the presence of iodine and tert-butyl hydroperoxide, in which carbazates are produced via alkoxycarbonyl radical formation for cross-coupling reaction. The method exhibits broad functional group tolerance and affords a series of N-phenylcarbamates in moderate to good yields. Remarkably, our approach is metal free and utilizes cheap, readily available raw materials and relatively universal substrates.
Spectral and Electrochemical Properties of Common Photocatalysts in Water: A Compendium for Aqueous Photoredox Catalysis
Authors: Gary Samuel , Landry Melinda , Bloom Steven
Published: May 2023

Electrochemical potentials of photocatalysts are solvent dependent. One of the largest discrepancies is observed when water is used in place of organic solvents as the reaction media. Unfortunately, the redox potentials for many photocatalysts in water have not been determined, at least under one unifying set of conditions, and this greatly hinders the rational design of sustainable and biocompatible photoredox reactions. Herein, we measure the spectral and electrochemical properties of the most common photoredox catalysts in water and catalog their absorption and fluorescence maxima and ground- and excited-state potentials.
Early Postpartum Hospital Encounters among Patients with Genitourinary and Wound Infections during Hospitalization for Birth
Authors: Leonard Stephanie A. , Girsen Anna I. , Trepman Paula , Carmichael Suzan L. , Darmawan Kelly , Butwick Alexander J. , Gibbs Ronald S.
Published: May 2023

Objectives This study aimed to assess the associations between genitourinary and wound infections during the birth hospitalization and early postpartum hospital encounters, and to evaluate clinical risk factors for early postpartum hospital encounters among patients with genitourinary and wound infections during the birth hospitalization.

Study Design We conducted a population-based cohort study of births in California during 2016 to 2018 and postpartum hospital encounters. We identified genitourinary and wound infections using diagnosis codes. Our main outcome was early postpartum hospital encounter, defined as a readmission or emergency department (ED) visit within 3 days after discharge from the birth hospitalization. We evaluated the association of genitourinary and wound infections (overall and subtypes) with early postpartum hospital encounter using logistic regression, adjusting for sociodemographic factors and comorbidities and stratified by mode of birth. We then evaluated factors associated with early postpartum hospital encounter among patients with genitourinary and wound infections.

Results Among 1,217,803 birth hospitalizations, 5.5% were complicated by genitourinary and wound infections. Genitourinary or wound infection was associated with an early postpartum hospital encounter among patients with both vaginal births (2.2%; adjusted risk ratio [aRR[: 1.26; 95% confidence interval [CI]: 1.17–1.36) and cesarean births (3.2%; aRR: 1.23; 95% CI: 1.15–1.32). Patients with a cesarean birth and a major puerperal infection or wound infection had the highest risk of an early postpartum hospital encounter (6.4 and 4.3%, respectively). Among patients with genitourinary and wound infections during the birth hospitalization, factors associated with an early postpartum hospital encounter included severe maternal morbidity, major mental health condition, prolonged postpartum hospital stay, and, among cesarean births, postpartum hemorrhage (p-value < 0.05).

Conclusion Genitourinary and wound infections during hospitalization for birth may increase risk of a readmission or ED visit within the first few days after discharge, particularly among patients who have a cesarean birth and a major puerperal infection or wound infection.

Key Points
Application and realization of Norland optical adhesive 73 novel photosensitive macromolecular material for the rapid preparation of periodically tunable nanoscale gratings
Authors: Nan Xueli , Wang Xin , Zhang Jiale , Kang Tongtong , Dong Lanxiao , Duan Qikai , Dong Jinfeng , Cao Xinxin , Xu Zhikuan , Qin Bolin , Jia Qikun , Hao Jinjin , Mei Shixuan
Published: May 2023

Periodically tunable nano-gratings have an irreplaceable role in spectral scanning and optical communication, but the performance of gratings manufactured from different materials varies considerably, and the development of superior materials has energized the preparation of high-precision devices. This paper presents a nanoscale preparation process based on Norland Optical Adhesive 73 (NOA73), which enables the rapid preparation of periodically tunable nano-gratings with up to 100% light transmission. The powerful fluidity and shear rate of NOA73 make it uniquely suited to the preparation of precision devices, allowing the production of up to dense grating structures and offering the possibility of making nanoscale gratings. This paper uses multi-angle hierarchical lithography, die stretching, and replication to achieve further improvements in accuracy and successfully prepare gratings with a period of 500 nm. The successful preparation of NOA73 nano-gratings demonstrates the practicality of NOA73 as a material for precision device fabrication.
Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes
Authors: Paz Amiel S. P. , Glover William J.
Published: May 2023

We present efficient analytical gradients of property-based diabatic states and couplings using a Lagrangian formalism. Unlike previous formulations, the method achieves a computational scaling that is independent of the number of adiabatic states used to construct the diabats. The approach is generalizable to other property-based diabatization schemes and electronic structure methods as long as analytical energy gradients are available and integral derivatives with the property operator can be formed. We also introduce a scheme to phase and reorder diabats to ensure their continuity between molecular configurations. We demonstrate this for the specific case of Boys diabatic states obtained from state-averaged complete active space self-consistent field electronic structure calculations with GPU acceleration in the TeraChem package. The method is used to test the Condon approximation for the hole transfer in an explicitly solvated model DNA oligomer.
Interfacial origin of dielectric constant enhancement in high-temperature polymer dilute nanocomposites
Authors: Chen Xin , Qin Hancheng , Liu Yang , Lin Yen-Ting , Zhang Bing , Lu Wenchang , Kim Seong H. , Bernholc J. , Wang Qing , Zhang Q. M.
Published: May 2023

The origin of dielectric constant enhancement in high-temperature (high glass transition temperature Tg) polymer dilute nanocomposites is investigated via Infrared (IR) Spectroscopy applied through Atomic Force Microscope (AFM) and density functional theory (DFT) calculations. The dielectric constant can be greatly enhanced by trace nanofiller loadings (<0.5 vol. %) in a broad class of high-temperature polymers without affecting or even with a positive influence on breakdown strength and dielectric loss. This avenue provides attractive polymer systems for high-performance polymer-based capacitive energy storage in a wide temperature range. In the dilute nanocomposites, the interface regions between the polymers and trace nanofillers are the key to the observed dielectric constant enhancement. This Letter employs AFM-IR to study chain packing in the interface regions of polyetherimide (PEI) dilute nanocomposites. The experimental results and DFT calculations indicate that flexible linkages, i.e., ether groups in PEI, play a crucial role in inducing heterogeneous morphologies in the interface regions. These results are confirmed by studies of PI(PDMA/ODA) and other dilute polymer nanocomposites in the literature as well as by lack of dielectric constant enhancement in PI(Matrimid® 5218) that does not contain flexible linkages.
Discovery of sparse hysteresis models for piezoelectric materials
Authors: Chandra Abhishek , Daniels Bram , Curti Mitrofan , Tiels Koen , Lomonova Elena A. , Tartakovsky Daniel M.
Published: May 2023

This article presents an approach for modeling hysteresis in piezoelectric materials that leverages recent advancements in machine learning, particularly in sparse-regression techniques. While sparse regression has previously been used to model various scientific and engineering phenomena, its application to nonlinear hysteresis modeling in piezoelectric materials has yet to be explored. The study employs the least squares algorithm with a sequential threshold to model the dynamic system responsible for hysteresis, resulting in a concise model that accurately predicts hysteresis for both simulated and experimental piezoelectric material data. Several numerical experiments are performed, including learning butterfly shaped hysteresis and modeling real-world hysteresis data for a piezoelectric actuator. The presented approach is compared to traditional regression-based and neural network methods, demonstrating its efficiency and robustness.
Generation and detection of sound at the effect of femtosecond pulses on a metal film on a dielectric substrate
Authors: Danilov E. A. , Uryupin S. A.
Published: May 2023

The excitation of sound by a femtosecond laser pulse in a metal layer on a dielectric substrate has been studied. The modulations of the reflection coefficient of the metal, which arise due to the propagation of sound in it, are described in detail. It is shown that, in addition to oscillations corresponding to odd harmonics of sound waves, oscillations corresponding to even harmonics can be present on the profile of the Fourier image of the reflection coefficient change. The efficiency of even harmonic generation depends on the substrate material and the metal film thickness. The dependence of the reflection coefficient change on time has been studied. It has been established that if the electron heat flux reaches the metal–dielectric interface before the energy of the electrons is transferred to the lattice, then modulations are present both due to sound that occurs at the metal–vacuum interface and at the metal–dielectric interface. The wavelength of probe radiation also affects the reflection coefficient change. If real and imaginary parts of the permittivity at the wavelength of probing radiation are comparable in magnitude, then the Fourier image of the reflection coefficient change contains a smaller number of maxima, and the change in the reflection coefficient over time is accompanied by splitting of peaks.
An accurate interatomic potential for the TiAlNb ternary alloy developed by deep neural network learning method
Authors: Lu Jiajun , Wang Jinkai , Wan Kaiwei , Chen Ying , Wang Hao , Shi Xinghua
Published: May 2023

The complex phase diagram and bonding nature of the TiAl system make it difficult to accurately describe its various properties and phases by traditional atomistic force fields. Here, we develop a machine learning interatomic potential with a deep neural network method for the TiAlNb ternary alloy based on a dataset built by first-principles calculations. The training set includes bulk elementary metals and intermetallic structures with slab and amorphous configurations. This potential is validated by comparing bulk properties—including lattice constant and elastic constants, surface energies, vacancy formation energies, and stacking fault energies—with their respective density functional theory values. Moreover, our potential could accurately predict the average formation energy and stacking fault energy of γ-TiAl doped with Nb. The tensile properties of γ-TiAl are simulated by our potential and verified by experiments. These results support the applicability of our potential under more practical conditions.
Reduced-order modeling of fluid flows with transformers
Authors: Hemmasian AmirPouya , Barati Farimani Amir
Published: May 2023

Reduced-order modeling (ROM) of fluid flows has been an active area of research for several decades. The huge computational cost of direct numerical simulations has motivated researchers to develop more efficient alternative methods, such as ROMs and other surrogate models. Similar to many application areas, such as computer vision and language modeling, machine learning and data-driven methods have played an important role in the development of novel models for fluid dynamics. The transformer is one of the state-of-the-art deep learning architectures that has made several breakthroughs in many application areas of artificial intelligence in recent years, including but not limited to natural language processing, image processing, and video processing. In this work, we investigate the capability of this architecture in learning the dynamics of fluid flows in a ROM framework. We use a convolutional autoencoder as a dimensionality reduction mechanism and train a transformer model to learn the system's dynamics in the encoded state space. The model shows competitive results even for turbulent datasets.
Low-voltage solution-processed P-type Mg-doped CuI thin film transistors with NAND logic function
Authors: Jiang Guanggang , Dou Wei , Gan Xiaomin , Lei Liuhui , Yuan Xing , Hou Wei , Yang Jia , Zhou Weichang , Tang Dongsheng
Published: May 2023

Low-voltage electric-double-layer (EDL) p-channel Mg-doped CuI thin-film-transistors (TFTs) have been fabricated on glass substrates at low temperatures. Electrical properties of the solution-processed CuI TFTs with different Mg doping concentrations were investigated. It is observed that compared to undoped CuI TFTs and Mg0.1Cu0.9Ix TFTs, Mg0.05Cu0.95Ix TFTs exhibit an excellent current on/off ratio of 1.1 × 105, a steep subthreshold swing of 21.78 mV/dec, a higher saturation field-effect mobility of 0.95 cm2 V−1 s−1, and the threshold voltage of 1.81 V. The high specific capacitance of 4.7 μF/cm2 is obtained in solution-processed chitosan dielectrics; when it was used as the gate dielectric instead of traditional SiO2, the operating voltage of TFTs can be reduced to 2.5 V. It is noteworthy that the NAND logic function has been realized on the dual in-plane-gate structure of such Mg0.05Cu0.95Ix-based TFTs. Finally, the effects of laser (λ = 638 nm) and negative bias stress (NBS) were observed on Mg0.05Cu0.95Ix TFTs. The transfer curves of the TFT drifted positively as the power of the laser progressively increased; the OFF-state current gradually increased as the NBS time became longer. This paper provides an effective way to improve the performance of p-channel CuI TFTs and indicates that Mg0.05Cu0.95Ix as a promising p-type material for next-generation high-performance low-power-consumption logic circuit applications.
Low-frequency noise in Au-decorated graphene–Si Schottky barrier diode at selected ambient gases
Authors: Smulko J. , Drozdowska K. , Rehman A. , Welearegay T. , Österlund L. , Rumyantsev S. , Cywiński G. , Stonio B. , Krajewska A. , Filipiak M. , Sai P.
Published: May 2023

We report results of the current–voltage characteristics and low-frequency noise in Au nanoparticle (AuNP)-decorated graphene–Si Schottky barrier diodes. Measurements were conducted in ambient air with addition of either of two organic vapors, tetrahydrofuran [(CH2)4O; THF] and chloroform (CHCl3), as also during yellow light illumination (592 nm), close to the measured particle plasmon polariton frequency of the Au nanoparticle layer. We observed a shift of the DC characteristics at forward voltages (forward resistance region) when tetrahydrofuran vapor was admitted (in a Au-decorated graphene–Si Schottky diode), and a tiny shift under yellow irradiation when chloroform was added (in not decorated graphene–Si Schottky diode). Significantly larger difference in the low-frequency noise was observed for the two gases during yellow light irradiation, compared with no illumination. The noise intensity was suppressed by AuNPs when compared with noise in graphene–Si Schottky diode without an AuNP layer. We conclude that flicker noise generated in the investigated Au-decorated Schottky diodes can be utilized for gas detection.