bluuebunny/crossref_metadata_2025 huggingface dataset:
Using Computational Quantum Chemistry as a Tool to Understand the Structure of Molecular Crystals and the Nature of their Intermolecular Interactions
Authors: Novoa Juan J.
Published: May 2023

The linear increase in the performance of computers that has taken place year-after-year during the last five decades, nowadays makes possible the accurate computation of the strength of all the symmetry-unique intermolecular interactions present in a molecular crystal in a reasonable amount of time (both human and CPU time). This possibility opens the door to the rationalization of the structure of molecular crystals based on solid quantitative energetic considerations, that is, from the analysis of the strengths of the symmetry-unique intermolecular interactions, which in our procedure are evaluated using a quantum chemical method. The selection of a proper model, computational method and monoelectronic basis set capable of accurately describing all the intermolecular interactions present in that crystal requires of a basic knowledge about these interactions. Therefore, we start this chapter by describing the state-of-the-art regarding the properties of van der Waals and hydrogen bonded interactions. This part will be followed by a description of the computational methods and basis sets most commonly employed in the study of intermolecular interactions. This methodological section will be ended by presenting and discussing a few relevant considerations about how to select a model system that reproduces the environment of the intermolecular interaction in the crystal. Finally, two examples illustrating how to carry out crystal packing analysis will be described in detail on two illustrative cases, a neutral molecular crystal, and an ionic molecular crystal.
Quantitative Determination of the Nature of Intermolecular Bonds by EDA Analysis
Authors: Martín Pendás A. , Casals Sainz J. L. , Francisco E.
Published: May 2023

In this chapter, the most common methods of analysis of the interaction energy between two moieties, as well as how this energy is distributed into components of different type and/or nature (electrostatic, exchange, polarization, charge transfer, etc.) are reviewed. Perturbation methods as well as strategies based on the use of standard supermolecular quantum chemical calculations are surveyed. Two different approaches are considered in the latter case: energy decompositions in the Hilbert (i.e. orbital) or in the real space. The focus is put on comparing allegedly equivalent terms, disclosing their similarities and differences. Advantages and disadvantages of the different schemes are also commented on. After a general discussion, we will focua on analyzing different energy components for different methods in a set of simple systems, going from fully covalent to weak intermolecular interactions.
Choline chloride plus glycerol deep eutectic solvents as non-aqueous absorbents for the efficient absorption and recovery of HCl gas
Authors: Gao Zi-Teng , Li Zhang-Min , Zhou Yan , Shu Xue-Jun , Xu Zhao-Hui , Tao Duan-Jian
Published: May 2023

The use of ChCl-based DESs as non-aqueous absorbents for the efficient absorption and recovery of pure HCl gas.
Biopolymer supported electroanalytical methods for the determination of biomolecules and food additives – a comprehensive perspective
Authors: Rajamani Rejithamol , C. Devu , P. J. Sreelekshmi , V. Devika , P. S. Agraja , K. Maheswari , Balaraman Vedhanarayanan
Published: May 2023

This article addresses the enormous potential for using biopolymers in point-of-care testing and early disease screening for biomolecules. The article highlights the interaction between biopolymers and nanocomposites for the sensitive and selective determination of food additives.
Biomaterial-enabled 3D cell culture technologies for extracellular vesicle manufacturing
Authors: Johnston James , Stone Trevor , Wang Yichun
Published: May 2023

Extracellular vesicles (EVs) are lipid-based particles naturally released from cells and recognized as promising drug delivery vehicles for improving therapeutic outcomes.
An electrical/thermal dual-controlled quad-functional terahertz metasurface absorber
Authors: Ding Zhipeng , Su Wei , Ye Lipengan , Wu Hong , Yao Hongbing
Published: May 2023

Combining the electrical tunability of graphene and phase transition properties of VO2, an electrical/thermal dual-controlled quad-functional terahertz metasurface absorber was proposed, providing a new idea for terahertz device design.
Plant-derived chelators and ionophores as potential therapeutics for metabolic diseases
Authors: Lee Vanessa J. , Janisse Samuel E. , Heffern Marie C.
Published: May 2023

Plant-based molecules are beneficial in treating metabolic disorders. Probing their metal-binding roles are vital to harnessing their function.
57Fe Mössbauer spectroscopy and high-pressure structural analysis for the mechanism of pressure-induced unique magnetic behaviour in (cation)[FeIIFeIII(dto)3] (cation = Ph4P and nPrPh3P; dto = 1,2-dithiooxalato)
Authors: Taniai Ryosuke , Endo Tsubasa , Kanetomo Takuya , Okazawa Atsushi , Kadobayashi Hirokazu , Kawaguchi Saori I. , Enomoto Masaya
Published: May 2023

High-pressure powder X-ray diffraction measurements for (a) (Ph4P)[FeIIFeIII(dto)3] and (b) (nPrPh3P)[FeIIFeIII(dto)3] by synchrotron radiation with a diamond anvil cell.
2D iron/cobalt metal–organic frameworks with an extended ligand for efficient oxygen evolution reaction
Authors: Shang Wenjing , Li Qiulin , Li Xiang , Zhang Ke , Wang Binghao , Lou Yongbing , Chen Jinxi
Published: May 2023

As a homologue of BDC, BPDC was chosen to synthesize 2D Fe/Co MOFs. MOF1 exhibited superior OER performance to MOF2 due to its long conjugate structure.
A separator rich in SnF2 and NO3− directs an ultra-stable interface toward high performance Li metal batteries
Authors: Wen Yucheng , Ding Jieying , Liu Jun , Zhu Min , Hu Renzong
Published: May 2023

This separator abundant in SnF2 and NO3− can form an ultra-stable SEI rich in LiF, Li5Sn2, LiNxOy and Li3N, while featuring a positively charged framework to immobilize the anion to facilitate Li+ transport, contributing to high-performance LMBs.
High reversibility at high current density: the zinc electrodeposition principle behind the “trick”
Authors: Yang Yang , Yang Huijun , Zhu Ruijie , Zhou Haoshen
Published: May 2023

Electric systems show efficiency decline as current density rises due to mass-transport limitations. However, zinc plating/stripping displays high reversibility and maintains in-planar morphology at high current density.
Three-dimensional chiral networks of triboelectric nanogenerators inspired by metamaterial's structure
Authors: Li Xianye , Xu Liang , Lin Pei , Yang Xiaodan , Wang Huamei , Qin Huaifang , Wang Zhong Lin
Published: May 2023

A novel three-dimensional chiral network of TENGs, inspired by mechanical metamaterials, is designed to effectively harvest water wave energy, presenting flexibility, hyper-elasticity in water and wave-absorption behavior like metamaterials.
Development of phytoglycogen-derived core–shell–corona nanoparticles complexed with conjugated linoleic acid
Authors: Wang Ziqi , Hu Xiuting , Hamaker Bruce R. , Zhang Tao , Miao Ming
Published: May 2023

Phytoglycogen-derived core–shell–corona nanoparticles is a promising carrier to improve the environmental stability and targeted delivery effect of conjugated linoleic acid.
Effects of food formulation on bioavailability of phytosterols: phytosterol structures, delivery carriers, and food matrices
Authors: Wang Tong , Ma Chuanguo , Hu Yuyuan , Guo Shujing , Bai Ge , Yang Guolong , Yang Ruinan
Published: May 2023

The low solubility, high crystallinity, and instability of phytosterols restrict their bioavailability in foods. Phytosterol structures, carriers, and food matrices have important effects on the delivery, absorption, and bioactivity of phytosterols.
Advances in the study of the vascular protective effects and molecular mechanisms of hawthorn (Crataegus anamesaSarg.) extracts in cardiovascular diseases
Authors: Lu Mengkai , Zhang Lei , Pan Jinyuan , Shi Huishan , Zhang Muxin , Li Chao
Published: May 2023

This paper reviewed the vasculoprotective effects of hawthorn extracts and their mechanisms. Clinical trials have shown that hawthorn extracts reduce the risk factors for cardiovascular disease and the risk of poor prognosis.
Rapid, room-temperature, solvent-free mechanochemical oxidation of elemental gold into organosoluble gold salts
Authors: Do Jean-Louis , Auvray Thomas , Lennox Cameron B. , Titi Hatem M. , Cuccia Louis A. , Friščić Tomislav
Published: May 2023

A simple mechanochemical strategy provides a mild, straightforward, and rapid route to convert gold metal into organosoluble Au(iii) salts, which can be readily used as precursors for Au(i) salts and gold nanoparticles.
A new copper molybdate-doped aluminium phosphate nanocomposite heterostructure for photoreduction of aqueous 2-NA and 4-NA
Authors: Ghorai Tanmay Kumar , Chakraborty Saumadip , Satpute Nilesh , Mehmood Sajid , Kumar Niteesh , Sahu Sanjay Kumar , Ghosh Mithun Kumar
Published: May 2023

Metal molybdate-doped aluminium phosphate heterostructures have been prepared by a solid solution method and found to be photoluminescence, semiconducting properties and effective catalysts for the photoreduction of o-nitroaniline and p-nitroaniline.
Magneto-electrochemistry driven ultralong-life Zn-VS2 aqueous zinc-ion batteries
Authors: Mao Yunjie , Bai Jin , Si Jianguo , Ma Hongyang , Li Wanyun , Wang Peiyao , Zhang Hongli , Sheng Zhigao , Zhu Xiaoguang , Tong Peng , Zhu Xuebin , Zhao Bangchuan , Sun Yuping
Published: May 2023

Abundant vacancies in VS2 can unlock the transport of Zn2+ along the c-axis, and zinc dendrite growth can be effectively suppressed by an external weak magnetic field, achieving an excellent electrochemical performance.
Electrospun single-phase spinel magnetic high entropy oxide nanoparticles via low-temperature ambient annealing
Authors: Han Xiao , Li Dian , Zhou Jingyi , Zheng Yufeng , Kong Lingyan , Li Lin , Yan Feng
Published: May 2023

High entropy oxide nanoparticles (HEO NPs) with multiple component elements possess improved stability and multiple uses for functional applications, including catalysis, data memory, and energy storage.
Experimental probing of dynamic self-organized columnar assemblies in colloidal liquid crystals
Authors: Hoshino Taiki , Nakayama Masanari , Hosokawa Yoshihiro , Mochizuki Kohei , Kajiyama Satoshi , Kohmura Yoshiki , Kato Takashi
Published: May 2023

Columnar colloidal liquid crystals composed of calcite nanoplates were synthesized by a bioinspired method using organic molecular templates. Their static structures and dynamic properties were revealed by X-ray photon correlation spectroscopy.
Ion exchange behavior of astatine and bismuth
Authors: Tereshatov Evgeny E. , Burns Jonathan D. , Schultz Steven J. , Green Brooklyn D. , Picayo Gabriela A. , McCann Laura A. , McIntosh Lauren A. , Tabacaru Gabriel C. , Abbott Austin , Berko Matthew , Engelthaler Emily , Hagel Kris , Hankins Travis , Harvey Bryan , Hoekstra Lauren , Lofton Kylie , Regener Sebastian , Rider Robert , Sorensen Maxwell , Tabacaru Alexandra , Thomas David , Tobar Justin , Tobin Zachary , Yennello Sherry J.
Published: May 2023

Astatine sorption by ion exchange resins from nitric acid media.
Distalp-benzylic deuterationviaN-heterocyclic carbene catalyzed ring opening ofp-cyclopropylbenzaldehydes
Authors: Qiu Ye , Dai Lei , Gao Zhong-Hua , Ye Song
Published: May 2023

p-Benzylic deuteration was developedviaNHC catalyzed ring-opening of cyclopropylbenzaldehydes and the following addition of MeOD, affording 4-alkylbenzoates with high deuterium incorporation at the benzylic position in moderate to good yields.
Amidic resonance not a barrier for transamidation of N-pivaloyl activated amides: catalyst, base and additive free conditions
Authors: Samuel Rajan Ida Angel Priya , Rajendran Saravanakumar
Published: May 2023

N-Pivaloylation enables amides as reactive substrates for transamidation with a wide array of alkyl amines in the absence of a catalyst, base and additive at room temperature in a short reaction time.
Film-forming, stable, conductive composites of polyhistidine/graphene oxide for electrochemical quantification of trace Pb2+
Authors: Yang Zhe-Han , Lei Xin , Jiang Guangming , Zhang Xianming
Published: May 2023

In situ electrochemical synthesis of poly-histidine on graphene oxide film-modified electrode (PHIS/GO/GCE) was conducted to construct an electrochemical chemical sensor for Pb2+ assay. This method could be extended to the synthesis of other film-forming nanomaterials.
Growth of nanostructured Cu3Al alloy films by magnetron sputtering for non-enzymatic glucose-sensing applications
Authors: Yin Yuqing , Zhang Ting , Feng Lemeng , Ran Junhui , Ma Chao , Tan Yongwen , Song Weitao , Yang Bin
Published: May 2023

The composition and surface morphology of films were modulated by altering the deposition parameters of magnetron sputtering. The Cu3Al alloy films after electrochemical etching showed excellent sensitivity and selectivity in glucose sensing.
Dynamic frustrated charge hotspots created by charge density modulation sequester globular proteins into complex coacervates
Authors: K C Biplab , Nii Teruki , Mori Takeshi , Katayama Yoshiki , Akihiro Kishimura
Published: May 2023

Reducing the charge density of linear synthetic polyion creates frustrated hotspots in complex coacervates, which allow the sequestration of globular proteins electrostatically mimicking “scaffold-client” interaction of biological condensate.
A carbazole-based self-assembled monolayer as the hole transport layer for efficient and stable Cs0.25FA0.75Sn0.5Pb0.5I3solar cells
Authors: Pitaro Matteo , Alonso Javier Sebastian , Di Mario Lorenzo , Garcia Romero David , Tran Karolina , Zaharia Teodor , Johansson Malin B. , Johansson Erik M. J. , Loi Maria Antonietta
Published: May 2023

An analysis is provided of MA-free Sn/Pb-perovskite solar cells fabricated using PEDOT:PSS, 2PACz, and Br-2PACz as the HTL. An efficiency of 19.51% has been reached by using Br-2PACz with improved device stability, thanks to suppressed recombination.
Alkyl fluorene-based cross-linkable hole transport materials with high triplet energy for high-efficiency solution-processed green PHOLEDs
Authors: Li Qianqian , Liu Hongli , Li Xianggao , Wang Shirong
Published: May 2023

Two alkyl fluorene-based cross-linkable hole transport materials with high triplet energies were designed and synthesized, providing a simple molecular design strategy for constructing efficient solution-processed PHOLEDs.
Novel highly efficient Bi3+-activated phosphors for warm WLEDs
Authors: Wu Xiudi , Zhang Xibao , Xu Yonghui , Yin Shuwen , Zhong Chuansheng , Zhou Liang , You Hongpeng
Published: May 2023

A novel highly efficient Bi3+-activated Ca2LuZrScAl2GeO12 phosphor has two kinds of luminescent centers, and exhibits a blue emission and a rare near-ultraviolet emission with a narrow band.
Recent advances in photoresponsive fluorescent materials based on [2+2] photocycloaddition reactions
Authors: Ping Xinni , Pan Junjun , Peng Xin , Yao Chuangye , Li Tian , Feng Hui , Qian Zhaosheng
Published: May 2023

This review summarizes recent advances in photoresponsive fluorescent materials based on intermolecular [2+2] photocycloaddition reactions of four groups of molecular skeletons, and provides an outlook and suggestions for future research directions.
Copy‐paste with self‐adaptation: A self‐adaptive adjustment method based on copy‐paste augmentation
Authors: Yu Xiaoyu , Li Fuchao , Bai Pengfei , Liu Yan , Chen Yinglu
Published: May 2023

Data augmentation diversifies the information in the dataset. For class imbalance, the copy‐paste augmentation generates new class information to alleviate the impact of this problem. However, these methods rely excessively on human intuition. Over‐fitting or under‐fitting can occur while adding the class information, which is inappropriate. The authors propose a self‐adaptive data augmentation: the copy‐paste with self‐adaptation (CPA) algorithm, which improves the phenomenon of over‐fitting and under‐fitting. For the CPA, the evaluation results of a model are taken as an important adjustment basis. The evaluation results are combined with the information of class imbalance to generate a set of class weights. Different number of class information will be replenished according to class weights. Finally, the generated images will be inserted into the training dataset and the model will start formal training. The experimental results show that CPA can alleviate class imbalance. For TT100 K dataset, YOLOv3 is trained with the optimised dataset and its AP is increased by 2% for VOC2007 dataset, the mAP of RetinaNet on optimised dataset is 78.46, which is 1.2% higher than original dataset. For COCO2017 dataset, SSD300 is trained with the optimised dataset and its AP is increased by 1.3%.
Experimental validation of a phaseless, non‐redundant planar spiral scanning for antenna characterisation
Authors: Bevilacqua Florindo , Capozzoli Amedeo , Curcio Claudio , D’Agostino Francesco , Ferrara Flaminio , Gennarelli Claudio , Guerriero Rocco , Liseno Angelo , Migliozzi Massimo , Vardaxoglou Yiannis
Published: May 2023

An effective, probe‐compensated, phaseless Near‐Field‐Far‐Field (NF–FF) transformation technique with planar spiral scanning is presented. The phase retrieval problem is solved by a quadratic inverse process, whose data are the voltage squared amplitudes of the NF samples acquired on two scanning surfaces. The available information on the antenna under test and on the scanning geometry are used to provide efficient representations for both the unknowns and the data, thus improving the accuracy and reliability of the technique. Furthermore, disconnected apertures are dealt with by adopting two different sets of prolate spheroidal wave functions to represent the aperture fields. Experimental results are reported to assess the effectiveness of the proposed approach. A drastic reduction (about 90%) of the required NF samples, as compared to standard λ/4 measurements (λ being the wavelength), is observed. Aggregating the measurements on the two scanning surfaces, the technique uses less samples even when compared to the case of complex, λ/2 measurements performed on a single surface. Our approach exhibits an accuracy comparable to that achieved when adopting complex measurements with non‐redundant sampling or classical, λ/2 plane‐rectangular NF–FF transformations.
Representative modelling of very long HVDC cables
Authors: Schipper Josh , Sim Saijie , Dang Quy , Mukhedkar Radnya
Published: May 2023

A representative frequency dependent model (FDM) of an HVDC cable is important in ensuring HVDC systems are designed harmoniously. A model of the proposed and very long, 4200 km, AAPowerLink cables is implemented in PSCAD/EMTDC. The suitability of approximations required for efficient simulation are evaluated according to the anticipated cable specifications. In practice, a submarine cable of this length has between 40 to 80 field joints (FJ), which can be onerous to individually express and computationally expensive to model. Frequency domain analysis shows a minimum of 8 FJs is sufficient to represent the behaviour of the core voltage. The sensitivity of the FDM to cable parameters and operating conditions is assessed. The FDM is applied to establishing single ended fault location techniques. For a 4200 km cable these techniques can determine fault location to within 200 km (≈5%). Additional methods are explored to refine fault location estimates.
Through-the-scope suture closure of nonampullary duodenal endoscopic mucosal resection defects: a retrospective multicenter cohort study
Authors: Almario Jose Antonio , Zhang Linda Y. , Cohen Jonathan , Haber Gregory B. , Ramberan Hemchand , Storm Andrew C. , Gordon Stuart , Adler Jeffrey M. , Pohl Heiko , Schlachterman Alexander , Kumar Anand , Singh Shailendra , Qumseya Bashar , Draganov Peter V. , Kumta Nikhil A. , Canakis Andrew , Kim Raymond , Aihara Hiroyuki , Shrigiriwar Apurva , Ngamruengphong Saowanee , Khashab Mouen A. ,   Working group
Published: May 2023

Background Delayed bleeding is among the most common adverse events associated with endoscopic mucosal resection (EMR) of nonampullary duodenal polyps. We evaluated the rate of delayed bleeding and complete defect closure using a novel through-the-scope (TTS) suturing system for the closure of duodenal EMR defects.

Methods We reviewed the electronic medical records of patients who underwent EMR for nonampullary duodenal polyps of ≥ 10 mm and prophylactic defect closure with TTS suturing between March 2021 and May 2022 at centers in the USA. We evaluated the rates of delayed bleeding and complete defect closure.

Results 36 nonconsecutive patients (61 % women; mean [SD] age, 65 [12] years) underwent EMR of ≥ 10-mm duodenal polyps followed by attempted defect closure with TTS suturing. The mean (SD) lesion size was 29 (19) mm, defect size was 37 (25) mm; eight polyps (22 %) involved > 50 % of the lumen circumference. Complete closure was achieved in all cases (78 % with TTS suturing alone), using a median of one TTS suturing kit. There were no cases of delayed bleeding and no adverse events attributed to application of the TTS suturing device.

Conclusion Prophylactic closure of nonampullary duodenal EMR defects using TTS suturing resulted in a high rate of complete closure and no delayed bleeding events.
DOTATATE PET Imaging in Olfactory Neuroblastoma and Association with SSTR Expression
Authors: Palmieri Daniel E. , Tadokoro Kent S. , Valappil Benita , Pakala Theja , Muthukrishnan Ashok , Seethala Raja R. , Snyderman Carl H.
Published: May 2023

Introduction Olfactory neuroblastoma (ONB), or esthesioneuroblastoma, is a rare neuroectodermal tumor of the nasal cavity and paranasal sinuses. Most of these tumors express somatostatin receptors (SSTRs), providing a potential target for radionuclide imaging with Ga-68 DOTATATE. However, this imaging modality has not been extensively studied in ONB.

Methods We conducted a retrospective chart review of 96 endoscopic endonasal skull base surgery cases for ONB performed at our institution between 2000 and 2021. Histo (H) scores were assigned to each tumor and normalized DOTATATE standardized uptake values (nSUVs) were measured as well.

Results Nine patients (5 males and 4 females) with ONB were ultimately included in the study. The average age of the patients was 50 years. All ONBs had a positive SSTR2 expression (H-score > 105; mean: 180). All ONBs showed DOTATATE avidity (mean nSUV for ONB: 6.7). However, there was no correlation between H-score and nSUV, with an r
2 of 0.24 (p = 0.18).

Conclusion Our study shows that SSTR2 expression is found in all ONBs with associated DOTATATE avidity, which may serve as a valuable imaging modality to monitor for recurrent and metastatic disease in ONB.
Progress in S–X Bond Formation by Halogen-Mediated Electrochemical Reactions
Authors: Gui Qing-wen , Du Juan , Du Ya-long
Published: May 2023

Sulfur-containing compounds are very common and important heteroatom skeletons and are widely found in natural products, pharmaceuticals and bioactive compounds. Moreover, the development of synthetic routes to organosulfur compounds has attracted considerable attention due to their wide range of applications in organic chemistry, the pharmaceutical industry and in materials science. As one of most powerful, green and eco-friendly research areas, organic electrosynthesis, in contrast to conventional organic synthesis, can avoid the use of harmful stoichiometric external oxidants or reductants. Importantly, halide salts are widely used as supporting electrolytes and redox catalysts in indirect electrosynthesis to avoid the limitations imposed by high overpotentials in direct electrosynthesis. In recent years, significant progress has been made on the halogen-mediated electrosynthesis of organosulfur compounds. In this review, the scope, limitations and mechanisms of halogen-mediated electrochemical transformations of sulfur-containing compounds are presented and discussed.

1 Introduction

2 S–C Bond Formation

2.1 Organic Thiocyanates

2.2 Sulfonyl Compounds

2.3 Other Sulfides

3 Formation of Other S–X (X = N, O, S, P) Bonds

4 Conclusion and Outlook
Oral Health Promotion among Individuals with Intellectual Disabilities: A Systematic Review
Authors: AlJameel AlBandary Hassan , Gulzar Shabnam , Gupta Megha , Alshehri Alhassan Ali. , Almalki Sultan A. , Asiri Faris Y. , Chaudhry Sharmeen J.
Published: May 2023

People with disabilities experience inferior health and poor access to good quality health services as compared with the general population. Optimum oral health is associated with improvement in the quality of life in such patients. As oral diseases are largely preventable, good oral health education can have a positive impact on individuals with disabilities. So, the aim of the study was to review the effectiveness of oral health promotion among individuals with intellectual disabilities (IDs). Seven electronic databases were searched using keywords like intellectual disability/mental retardation/learning disability AND dental health education/health promotion. All records that were identified electronically from this search were subjected to a preliminary review to identify eligible papers. Identified studies were grouped into oral health promotion directed at individuals with IDs, and those aimed at caregivers of people with IDs. Interpretation of the outcomes included the effects on oral health knowledge, attitudes, and behaviors (either observed or self-reported). Eventually, 16 studies were included in the review including five studies that were randomized controlled trials, while the remaining 11 studies were pre-post single group oral health promotion studies. Critical appraisal of each study was conducted with the 21-item criteria by Kay and Locker (1997) to provide a numerical quantification and ranking of the evidence. Positive changes in the behaviors and attitudes were observed, while other studies reported a considerable improvement in the knowledge of caregivers for oral healthcare of individuals with IDs. However, such activities need to be done over a long period of time with constant monitoring.
Neonatal Outcomes of Water Delivery versus Land Delivery: A Retrospective Propensity Score Weighted Study
Authors: Uccella Stefano , Manzoni Paolo , Militello Maria A. , Bosco Mariachiara , Porcari Irene , Lanzo Gabriele , Maraucci Francesca , Violino Chiara , Lo Cicero Tiziana , Biancotto Giulia , Carlo Zorzato Pier , Franchi Massimo P. , Garzon Simone
Published: May 2023

Objective Recent evidence has shown that water delivery is safe for the mother, but high-quality evidence is not available for the newborn. Therefore, obstetric guidelines do not support it. This retrospective study aimed to contribute to the available evidence on maternal and neonatal outcomes associated with water delivery.

Study Design Retrospective cohort study from prospectively collected birth registry data from 2015 to 2019. A total of 144 consecutive water deliveries and 265 land deliveries eligible for waterbirth were identified. The inverse probability of treatment weighting (IPTW) method was applied to address for confounders.

Results We identified 144 women who delivered in water (water group) and 265 women who delivered on land (land group). One (0.7%) neonatal death was observed in the water delivery group. After IPTW adjustment, water delivery was significantly associated with a higher risk of maternal fever in puerperium (odds ratio [OR]: 4.98; 95% confidence interval [CI]: 1.86–17.02; p = 0.004), of neonatal cord avulsion (OR: 20.73; 95% CI: 2.63–2,674; p = 0.001), and of positive neonatal C-reactive protein (CRP > 5 mg/L; OR: 2.59; 95% CI: 1.05–7.24; p = 0.039); delivering in water was associated with lower maternal blood loss (mean difference: 110.40 mL; 95% CI: 191.01–29.78; p = 0.007), a lower risk of major (≥1,000 mL) postpartum hemorrhage (OR: 0.96; 95% CI: 0.92–0.99; p = 0.016), lower risk of manual placenta delivery (OR: 0.18; 95% CI: 0.03–0.67; p = 0.008) and curettage (OR: 0.24; 95% CI: 0.08–0.60; p = 0.002), lower use of episiotomy (OR: 0.02; 95% CI: 0–0.12; p < 0.001), and lower risk of neonatal ward admission (OR: 0.35; 95% CI: 0.25–0.48; p < 0.001).

Conclusion The present study showed that differences are present between water and land delivery, and among them is the risk of cord avulsion, a severe and potentially fatal
event. In women choosing to deliver in water, a trained staffmust be present and immediate recognition of cord avulsion is key for a prompt management to avoid possible serious
complications.

Key Points
Hip Resurfacing is Associated with Significantly Shorter Length of Stay and Increased Postoperative Mobilization than Total Hip Arthroplasty
Authors: Habibi Akram A. , Kugelman David , Bieganowski Thomas , Macaulay William , Schwarzkopf Ran , Marwin Scott E.
Published: May 2023

Metal-on-metal hip resurfacing (HRA) is performed as an alternative for total hip arthroplasty (THA) for symptomatic hip osteoarthritis in young, active male patients. This article seeks to determine if there is a difference in postoperative pain, mobilization, and opioid consumption between HRA and THA. A single-institution total joint arthroplasty database was utilized to identify adult patients who underwent elective HRA or THA between 2016 and 2019. Baseline demographic data along with operative time and Charlson Comorbidity Index (CCI) were collected. Patients were matched by age, sex, race, smoking status, body mass index (BMI), and CCI. Morphine milligram equivalents (MME) and visual analog scale scores were collected. Activity Measure for Post-Acute Care (AM-PAC) was used to determine physical therapy progress. A total of 7,387 cases were identified: 96.59% THA (7,135) and 3.41% HRA (252). HRA patients were significantly younger (52.52 vs. 64.04 years; p < 0.001), had higher BMI (30.03 vs. 29.40; p = 0.029), and were almost exclusively male as compared with the THA cohort (98.8% vs. 42.2%; p < 0.001). HRA patients had lower CCI scores (0.36 vs. 1.14; p < 0.001). Surgical time was greater for HRA (124.81 vs. 103.82 minutes; p < 0.001). HRA patients had significantly shorter length of stay (LOS) than THA patients (1.17 vs. 1.48 days; p < 0.001) and had significantly better AM-PAC scores (21.52 vs. 20.65; p = 0.032). HRA patients exhibited a trend toward home discharge (0.4% vs. 2.4%; p = 0.057). Aggregate opioid consumption (23.63 vs. 27.89 MME; p = 0.321) and pain scores (3.47 vs. 3.28; p = 0.438) were not different between matched cohorts. HRA patients are younger, almost exclusively male, and have lower CCI scores at time of surgery. HRA is associated with significantly shorter LOS and greater mobilization measures. They tended to have a higher rate of home discharge. Both groups had similar pain scores and opioid consumption.

Level III Retrospective Cohort Study.
Soft Tissue Dissection in the Transcondylar Approach: A Modified Layered Technique to Maximize Lateral Access
Authors: Zhao Xiaochun , Prather Kiana Y. , Tavakol Sherwin A. , Pelargos Panayiotis E. , Dunn Ian F.
Published: May 2023

Objective While the transcondylar approach is technically challenging, it provides generous ventral and caudal exposure to the craniovertebral junction. This approach requires navigation around multiple eloquent neurovascular structures including the lower cranial nerves, vertebral artery and its branches, and the brainstem. Superficial exposure, including incision location and muscle dissection, can dramatically affect the surgical angle and maneuverability at depth.

Methods We demonstrate the transcondylar approach in a step-by-step fashion in a formalin-embalmed, latex-injected cadaver head. Dissection within each layer of the suboccipital muscles was performed. A small cohort with an illustrative case is also included herein.

Results The sternocleidomastoid (SCM) muscle was retracted anteriorly; the splenium capitis, semispinalis capitis, and longissimus capitis muscles were disconnected from the superior nuchal line and reflected inferomedially. The suboccipital muscle group was fully exposed. The superior and inferior oblique muscles were disconnected from the transverse process of C1. The superior oblique and the rectus capitis posterior major muscles were then dissected off the inferior nuchal line, and the suboccipital muscle group was retracted inferomedially en bloc. The greater auricular nerve was retracted laterally with the SCM, and the greater occipital nerve was retracted inferomedially with the suboccipital muscle group.

Conclusion This technique avoids the obstructive muscle bulk that results from a myocutaneous approach while maximizing deep exposure. Understanding the detailed muscular anatomical relationship with the insertion location and suboccipital nerves is key to complete and safe extracranial dissection. Diligent dissection helps minimize postoperative pain and muscle spasm while optimizing the closure technique.
Intelligent performance inference: A graph neural network approach to modeling maximum achievable throughput in optical networks
Authors: Matzner Robin , Luo Ruijie , Zervas Georgios , Bayvel Polina
Published: May 2023

One of the key performance metrics for optical networks is the maximum achievable throughput for a given network. Determining it, however, is a nondeterministic polynomial time (NP) hard optimization problem, often solved via computationally expensive integer linear programming (ILP) formulations. These are infeasible to implement as objectives, even on very small node scales of a few tens of nodes. Alternatively, heuristics are used although these, too, require considerable computation time for a large number of networks. There is, thus, a need for an ultra-fast and accurate performance evaluation of optical networks. For the first time, we propose the use of a geometric deep learning model, message passing neural networks (MPNNs), to learn the relationship between node and edge features, the network structure, and the maximum achievable network throughput. We demonstrate that MPNNs can accurately predict the maximum achievable throughput while reducing the computational time by up to five-orders of magnitude compared to the ILP for small networks (10–15 nodes) and compared to a heuristic for large networks (25–100 nodes)—proving their suitability for the design and optimization of optical networks on different time- and distance-scales.
Numerical simulations of the wake and deformations of a flexible rotor blade in a turbulent flow
Authors: Fakhfekh Marwa , Ben Amira Wael , Abid Malek , Maalej Aref
Published: May 2023

We present, for the first time, the mean deflection evolution of a flexible rotor blade using a coupled model based on Navier–Stokes equations, for the fluid flow, and linear elasticity equations for the blade deformation. Three turbulence models are tested to reach Reynolds numbers as high as 8 104. The absolute tip speed ratios are in the range [0,25]. The numerical results are validated by comparisons with available tip displacements from experiments. For the parameter ranges, above mentioned, the elastic behavior of the flexible rotor is characterized, and the vorticity field is compared with results obtained for a rigid rotor. The effects of the pitch, the tip speed ratio (or frequency), and its sign on the blade deformation are reported. Typically, the blade deforms in the downstream direction, and it is shown that this deformation is a non-monotonic function of the rotation frequency and the pitch angle. Furthermore, it is found that, for particular values of the frequency and pitch angle, the blade is subject to deformations in the upstream direction. It is shown also that the flexible rotor could develop a vortex ring state, but not the rigid one, under the same conditions. It is found that there is a supercritical frequency associated with the apparition of this vortex ring state and this frequency occurs for negative pitches only, for the considered blade. The vorticity field revealed, as well, that the tip vortex changes sign with that of the blade deflection. Finally, we present the effect of the pitch and frequency on the twist angle of the blade and characterize its evolution along the span.
Role of minority charge carriers in the formation of the thermo-electromotive force in p-type silicon
Authors: Siewe Kamegni André , Lashkevych Igor
Published: May 2023

The contribution of minority charge carriers (electrons) is taken into account in the evaluation of thermo-electromotive force (thermo-E.M.F.) of a non-degenerate p-type semiconductor in the stationary state and when the quasi-neutrality condition is fulfilled. The results obtained show that the contribution to the thermo-E.M.F. due to the presence of minority electrons is a function of the bandgap and the length of the semiconductor used. It also depends on the minority carriers through their electrical conductivity, thermal conductivity, Seebeck coefficient, and bulk and surface recombinations. That contribution tends to reduce the principal thermo-E.M.F. (αpΔT) of the p-type semiconductor and will, therefore, be called counter-thermo-electromotive force (counter-thermo-E.M.F.). The calculations made in the case of silicon give a counter-thermo-E.M.F. of magnitude generally non-negligible, which decreases when the length of the silicon and the concentration of doping elements increase. Finally, it is shown that the best way to minimize the counter-thermo-E.M.F. is to treat the surface of the semiconductor to promote the recombination of minority carriers there.
Flow and solute transport in dissolutive wetting
Authors: Yang Jinhong , Yuan Quanzi
Published: May 2023

Liquid spreading on a soluble substrate is known as dissolutive wetting, a common phenomenon in the medical and industrial fields. However, the dynamic process of dissolutive wetting is not fully understood due to the complex transport of mass and momentum. In this article, we present a hydrodynamic model that accounts for both Marangoni and buoyancy effects to analyze interface shape, flow, and solute transport in dissolutive wetting. Based on our theoretical analysis and experiments, we propose two dimensionless numbers, Ya and Pe′, to plot a phase diagram of dissolutive wetting. We investigate the evolution of the flow field, concentration field, and solid–liquid interface shape for different types of dissolutive wetting. Furthermore, we discovered a new type of dissolutive wetting resulting from the competition between Marangoni convection and buoyancy, using both experimental and theoretical approaches. Our study provides significant insight into dissolutive wetting, which may has applications in joining processes of materials, material synthesis, structural fabrication, and so on.
Investigation of the microstructure, hardness and electrical conductivity properties of Fe/Graphene compacts
Authors: Altuntas Onur , Ozer Melika , Altuntas Gozde , Ozer Alpay
Published: May 2023

The effects of graphene nanoplatelets added to pure Fe powders at different rates on microstructure, hardness and electrical conductivity were investigated. Prepared mixed powders were compressed at 700 MPa pressure and sintered at 1250°C. Densities of samples were measured Archimedes technique. Scanning electron microscope was used for microstructure investigations. The hardness was measured according to ASTM E384. Phase types, average crystallite size and dislocation density calculations in sintered samples were made. Electrical resistance measurements were made with the four-point probe measurement technique. Powder mixtures containing ≤5 wt-% graphene nanoplatelets were sintered into compact samples. The smallest grain size, highest dislocation density, highest hardness and electrical conductivity values were obtained in samples containing 2 wt-% of graphene nanoplatelets.
CCT-K7.2021: CIPM key comparison of water-triple-point cells
Authors: Peruzzi A , Dedyulin S , Levesque M , Campo D del , Izquierdo B C Garcia , Gomez M E , Quelhas K N , Neto M A P , Lozano B M , Eusebio L , Yang I , Sparasci F , Martin A , Risegari L , Saunders P , Molloy E , Yan X K , Sun J P , Feng X J , Zhang J T , Ho M-K , Nakano T , Widiatmo J V , Saito I , Ejigu E , Pearce J , Rudtsch S , Buenger L , Kalemci M , Uytun A , Bruin-Barendregt C , Panman M , White D R , Possolo A
Published: May 2023

Main text

This is the final report of CCT-K7.2021 key comparison of water-triple-point (TPW) cells. The primary objective of CCT-K7.2021 was a comparison of the participant national realizations of the TPW temperature. Each participant laboratory selected one of its TPW cells for use as a transfer cell, directly compared it against its national reference and delivered it to the pilot (NRC). The pilot then compared all transfer cells against two NRC reference cells and, finally, each participant laboratory retrieved its transfer cell and directly re-compared it against its TPW national reference. The initial measurements at the participant laboratories were started in April 2021. The final measurements at the participants' laboratories were completed in September 2022. The final report was approved by the CCT WG-KC in April 2023. The adaptive weighted average procedure was adopted to compute the Key Comparison Reference Value (KCRV) and the degrees of equivalence (DoEs) were reported for the participant laboratories. The maximum difference between two transfer cells was 92 μK with a standard deviation of 26 µK (almost a factor of two improvement compared to CCT-K7 results (2002-2004). The maximum difference between two TPW national realizations was 111 µK, with a standard deviation of 28 µK (improvement similar to the one reported for the transfer cells). While the pooled distribution of CCT-K7 results was bimodal, indicating the presence of two different sub-populations (the population of laboratories that referred to ocean water definition and the population of laboratories that did not consider it), the pooled distribution of CCT-K7.2021 results was no longer bimodal, but slightly asymmetrical, indicating a more harmonized approach to water isotopic corrections.

To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database https://www.bipm.org/kcdb/.

The final report has been peer-reviewed and approved for publication by the CCT, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).
International comparison CCQM-P189: particle number concentration (100 to 20 000 cm-3) and particle charge concentration (0.15 to 3 fC cm-3)
Authors: Brown Andrew S , Quincey Paul , Ebert Volker , Nowak Andreas , Tompkins Jordan T , Hessey Isabel , Ciupek Krzysztof , Schaefer Carlo , Werhahn Olav , Vasilatou Konstantina , Lüönd Felix , Macé Tatiana , Gaie-Levrel François , Bregonzio-Rozier Lola , Oganyan Narine , Belenkii Dmitrii , Sakurai Hiromu , Murashima Yoshiko , Liu Junjie , Jung Jinsang , Seeger Stefan , Wiedensohler Alfred , Tuch Thomas , Merkel Maik , Weinhold Kay
Published: May 2023

Main text

This report presents the results of CCQM-P189, a pilot comparison between 10 laboratories which tested the participants’ capability to measure particle number concentration (in the range of 100 to 20 000 cm-3) using condensation particle counters (CPCs), and particle charge concentration (in the range of 0.15 to 3 fC cm-3) using aerosol electrometers (AEs).

Measurements of aerosol particle number concentration are needed to demonstrate compliance to vehicle emission legislation and are becoming increasingly important in other areas such as ambient air and workplace monitoring. The measurements are typically carried out using condensation particle counters, which are calibrated using either reference CPCs or reference AEs.

An analogous report is available for the CCQM-K150 comparison. CCQM-K150 was identical to, and used the same experimental data as CCQM-P189 with one exception: data from TROPOS, which is not a National Measurement Institute (NMI) or Designated Institute (DI), were only included in CCQM-P189.

CCQM-P189 was an amount-of-substance Track C comparison.

To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database https://www.bipm.org/kcdb/.

The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).
Josephson current-assisted reversal of a single-domain nanoscale ferromagnet driven by cosine chirp pulse
Authors: Sameh M , Shukrinov Yu M , Ellithi A Y , El-Sherbini Th M , Nashaat M
Published: May 2023

We study the microwave-induced magnetization reversal in two systems, the microwave-driven nanomagnet (NM) and the NM coupled to a Josephson junction (JJ) under the microwave field (NM-JJ-MW). The frequency of the applied cosine chirp pulse changes nonlinearly with time to match the magnetization precession frequency. The coupling between the NM and JJ reduces the magnetization switching time as well as the optimal amplitude of the microwave field as a result of manipulating the magnetization via Josephson-to-magnetic energy ratioG. The reversal effect in NM-JJ-MW is sufficiently robust against changes in pulse amplitude and duration. In this system, the increase ofGdecreases the possibility of the non-reversing magnetic response as the Gilbert damping increases without further increase in the external microwave field. We also discuss the magnetic response of the NM driven by the ac field of two JJs in which the time-dependent frequency is controlled by the voltage across the junctions. Our results provide a controllable scheme of magnetization reversal that might help to realize fast memory devices.
Binder-free boron-doped Si nanowires toward the enhancement of lithium-ion capacitor
Authors: Li Man , Song Seunghyun , Li Yang , Jevasuwan Wipakorn , Fukata Naoki , Bae Joonho
Published: May 2023

Lithium-ion capacitors (LICs) are next-generation electrochemical storage devices that combine the benefits of both supercapacitors and lithium-ion batteries. Silicon materials have attracted attention for the development of high-performance LICs owing to their high theoretical capacity and low delithiation potential (∼0.5 V versus Li/Li+). However, sluggish ion diffusion has severely restricted the development of LICs. Herein, a binder-free anode of boron-doped silicon nanowires (B-doped SiNWs) on a copper substrate was reported as an anode for LICs. B-doping could significantly improve the conductivity of the SiNW anode, which could enhance electron/ion transfer in LICs. As expected, the B-doped SiNWs//Li half-cell delivered a higher initial discharge capacity of 454 mAh g−1 with excellent cycle stability (capacity retention of 96% after 100 cycles). Furthermore, the near-lithium reaction plateau of Si endows the LICs with a high voltage window (1.5–4.2 V), and the as-fabricated B-doped SiNWs//AC LIC possesses the maximum energy density value of 155.8 Wh kg−1 at a battery-inaccessible power density of 275 W kg−1. This study provides a new strategy for using Si-based composites to develop high-performance LIC.
Nonlinear dynamics of nonadiabatic chirping-frequency Alfvén modes in tokamak plasmas
Authors: Wang X , Briguglio S , Bottino A , Falessi M , Hayward-Schneider T , Lauber Ph , Mishchenko A , Villard L , Zonca F
Published: May 2023

Frequency chirping of Alfvén modes, a phenomenon observed in tokamak fusion plasmas driven by energetic particles (EPs), can result in significant losses of EPs. In this study, we use the global gyrokinetic code ORB5 (Lanti et al 2020 Comput. Phys. Commun.
251 107072) to investigate the nonlinear dynamics of non-adiabatic frequency chirping EP modes (EPMs). Our results illuminate non-perturbative features of EPMs caused by the presence of EPs. Additionally, we find that, with a fixed safety factor profile and a single toroidal mode number, the frequency chirping rate is linearly proportional to the mode saturation amplitude, as predicted by the theory (Chen and Zonca 2016 Rev. Mod. Phys.
88 015008).