bluuebunny/crossref_metadata_2025 huggingface dataset:
Examining individual- versus population-level social determinants of health in a cluster randomized trial of health coaches for patients with multiple chronic conditions
Authors: Charlson Mary E. , Wells Martin T. , Hollenberg James , Ramos Rosio , Martinez Guillerma Maritza , Gerard Martin J. , Cassells Andrea , Lin T.J. , Mittleman Ilana , Eggleston Alice , Tobin Jonathan N.
Published: November 2024

Introduction:

Social determinants of health (SDOH) are an important contributor to health status and health outcomes. In this analysis, we compare SDOH measured both at the individual and population levels in patients with high comorbidity who receive primary care at Federally Qualified Health Centers in New York and Chicago and enrolled in the Tipping Points trial.

Methods:

We analyzed individual- and population-level measures of SDOH in 1,488 patients with high comorbidity (Charlson Comorbidity Index ≥ 4) enrolled in Tipping Points. At the individual level, we used a standardized patient-reported questionnaire. At the population level, we employed patient addresses to calculate the Social Deprivation Index (SDI) and Area Deprivation Index. Multivariable regressions were conducted in addition to qualitative feedback from stakeholders.

Results:

Individual-level SDOH are distinct from population-level measures. Significant component predictors of population SDI are being unhoused, unable to pay for utilities, and difficulty accessing medical transportation. Qualitative findings mirrored these results. High comorbidity patients report significant SDOH challenges at the individual level. Fitting a binomial generalized linear model, the comorbidity score is significantly predicted by the composite individual SDOH index (p < 0.0001) controlling for age and race/ethnicity.

Conclusions:

Individual- and population-level SDOH measures provide different risk assessments. The use of community-level SDI data is informative in the aggregate but should not be used to identify patients with individual unmet social needs. Health systems should implement a standardized individualized assessment of unmet SDOH needs and build strong, enduring partnerships with community-based organizations that can provide those services.
On level line fluctuations of SOS surfaces above a wall
Authors: Caddeo Patrizio , Kim Yujin H. , Lubetzky Eyal
Published: November 2024

We study the low-temperature

$(2+1)$

D solid-on-solid model on with zero boundary conditions and nonnegative heights (a floor at height

$0$

). Caputo et al. (2016) established that this random surface typically admits either

$\mathfrak h $

or

$\mathfrak h+1$

many nested macroscopic level line loops

$\{\mathcal L_i\}_{i\geq 0}$

for an explicit

$\mathfrak h\asymp \log L$

, and its top loop

$\mathcal L_0$

has cube-root fluctuations: For example, if

$\rho (x)$

is the vertical displacement of

$\mathcal L_0$

from the bottom boundary point

$(x,0)$

, then

$\max \rho (x) = L^{1/3+o(1)}$

over . It is believed that rescaling

$\rho $

by

$L^{1/3}$

and

$I_0$

by

$L^{2/3}$

would yield a limit law of a diffusion on

$[-1,1]$

. However, no nontrivial lower bound was known on

$\rho (x)$

for a fixed

$x\in I_0$

(e.g.,

$x=\frac L2$

), let alone on

$\min \rho (x)$

in

$I_0$

, to complement the bound on

$\max \rho (x)$

. Here, we show a lower bound of the predicted order

$L^{1/3}$

: For every

$\epsilon>0$

, there exists

$\delta>0$

such that

$\min _{x\in I_0} \rho (x) \geq \delta L^{1/3}$

with probability at least

$1-\epsilon $

. The proof relies on the Ornstein–Zernike machinery due to Campanino–Ioffe–Velenik and a result of Ioffe, Shlosman and Toninelli (2015) that rules out pinning in Ising polymers with modified interactions along the boundary. En route, we refine the latter result into a Brownian excursion limit law, which may be of independent interest. We further show that in a

$ K L^{2/3}\times K L^{2/3}$

box with boundary conditions

$\mathfrak h-1,\mathfrak h,\mathfrak h,\mathfrak h$

(i.e.,

$\mathfrak h-1$

on the bottom side and

$\mathfrak h$

elsewhere), the limit of

$\rho (x)$

as

$K,L\to \infty $

is a Ferrari–Spohn diffusion.
The shape of the corpus callosum is different in bipolar disorder
Authors: Namli Mustafa Nuray , Baykara Sema , Gul Ozlem , Baykara Murat
Published: November 2024

Objective:

Bipolar disorder (BD) is a recurrent chronic disorder characterised by fluctuations in mood and energy disposition. Diseases could lead to degenerative alterations in brain structures such as corpus callosum (CC). Studies demonstrated that abnormalities in CC are associated with BD symptoms. The present study aims to analyse the CC of the patients with statistical shape analysis (SSA) and compare the findings with healthy controls.

Methods:

Forty-one BD patients and 41 healthy individuals in similar age groups, which included 23 female and 18 male subjects, participated in the study. CC was marked with landmarks on the mid-sagittal images of each individual. The mean ‘Procrustes’ point was calculated, and shape deformations were analysed with thin-plate spline analysis.

Results:

Significant differences were observed in the shape of CC between the two groups, where maximum CC deformation was observed in posterior region marks in BD patients. There was no significant difference between the CC area of the BD patients and controls.

Conclusions:

CC analysis conducted with SSA revealed significant differences between patients and healthy controls. The study findings emphasised the abnormal distribution of white matter in CC and the variable subregional nature of CC in BD patients. This study may enable the development of more targeted and effective treatment strategies by taking into account biological factors and understanding the differences in the brain regions of individuals with BD.
Insights into the synergistic effects of tectonics and climate from the formation and evolution of the Hongwen allochthonous deposit, southwestern China
Authors: Li Yuchao , Chen Jianping , Wang Qing , Li Zhihai , Zhang Yansong , Yan Jianhua
Published: November 2024

The formation and evolution of large-scale deposits generated by mass movement are often closely related to tectonic and climatic conditions. Investigating deposits under the influence of complex geological conditions can aid in reconstructing paleoenvironmental characteristics and fluvial geomorphic evolution. The First Bend of the Yangtze River (FBYR), located in the Jinsha River basin in southwest China, represents a significant section characterized by abundant allochthonous deposits. We conducted a detailed investigation of the Hongwen allochthonous deposit (HAD) and the river sediments in the First Bend. Through terrain interpretation, dating, and paleoenvironmental analysis, the HAD was determined to be a complex deposit with multiple sources and stages (46.4–33.5 ka), formed under the combined influence of tectonic activity and climate. Three mass-movement events occurred during the interglacial stage of the last glacial period or its transitional period, coinciding with the rapid uplift stage of the Tibetan Plateau since the late Pleistocene. Prominent features of this period include significant rainfall and tectonic activities. By dating fluvial sediments and examining the evolution of the HAD, we revealed a river incision rate of 2.30 mm/yr for the Jinsha River, providing a basis for analyzing periodic river cutting and the development pattern of surface processes.
THE SHARP BOUND OF THE SECOND HANKEL DETERMINANT OF LOGARITHMIC COEFFICIENTS FOR STARLIKE AND CONVEX FUNCTIONS
Authors: ALLU VASUDEVARAO , SHAJI AMAL
Published: November 2024

Let

$\mathcal {S}$

denote the class of univalent functions in the open unit disc

$\mathbb {D}:=\{z\in \mathbb {C}:\, |z|<1\}$

with the form

$f(z)= z+\sum _{n=2}^{\infty }a_n z^n$

. The logarithmic coefficients

$\gamma _{n}$

of

$f\in \mathcal {S}$

are defined by

$F_{f}(z):= \log (f(z)/z)=2\sum _{n=1}^{\infty }\gamma _{n}z^{n}$

. The second Hankel determinant for logarithmic coefficients is defined by

$$ \begin{align*} H_{2,2}(F_f/2) = \begin{vmatrix} \gamma_2 & \gamma_3 \\ \gamma_3 & \gamma_4 \end{vmatrix} =\gamma_2\gamma_4 -\gamma_3^2. \end{align*} $$

We obtain sharp upper bounds of the second Hankel determinant of logarithmic coefficients for starlike and convex functions.
Associations between an energy-adjusted inflammatory diet index and incident depression: a cohort study
Authors: Zhai Yinghong , Hu Fangyuan , Yuan Lei , Wang Lei , Ye Xiaofei , Cao Yang , He Jia , Sun Jinhai , Xu Feng
Published: November 2024

Growing evidence indicates a link between diet and depression risk. We aimed to examine the association between an inflammatory diet index and depression utilising extensive data from UK biobank cohort. The energy-adjusted dietary inflammation index (E-DII) was calculated to quantify the potential of daily diet, with twenty-seven food parameters utilised. The E-DII scores were classified into two categories (low v. high) based on median value. To mitigate bias and ensure comparability of participant characteristics, propensity score matching was employed. To ascertain the robustness of these associations, sensitivity analyses were conducted. Subgroup analyses were performed to evaluate the consistency of these associations within different subpopulations. Totally, 152 853 participants entered the primary analyses with a mean age of 56·11 (sd 7·98) years. Employing both univariate and multivariate logistic regression models, adjustments were made for varying degrees of confounding factors (socio-demographics, lifestyle factors, common chronic medical conditions including type 2 diabetes and hypertension). Results consistently revealed a noteworthy positive correlation between E-DII and depression. In the context of propensity score matching, participants displaying higher E-DII scores exhibited an increased likelihood of experiencing incident depression (OR = 1·12, 95 % CI: 1·05, 1·19; P = 0·000316). Subgroup analysis results demonstrated variations in these associations across diverse subpopulations. The E-value for the point-estimate OR calculated from the propensity score matching dataset was 1·48. Excluding individuals diagnosed with type 2 diabetes or hypertension, the findings consistently aligned with the positive association in the primary analysis. These findings suggested that consumption of a diet with higher pro-inflammatory potential might associated with an increase of future depression risk.
Development of a seat support mechanism for guiding users to an appropriate posture in a seated-style echocardiography robot
Authors: Shida Yuuki , Morita Mayu , Shiotani Tetsunori , Iwata Hiroyasu
Published: November 2024

This paper proposes a seat support mechanism to solve the problem of misalignment between the chest examination and probe scanning areas when the patient is bent in a seated-style echocardiography robot. To guide the patient to an appropriate body position where their chest is within the examination range of the chest examination unit while minimizing the physical load of the patient, the posture of the patient must satisfy the three following conditions. (i) The breech must be in contact with the seat surface, (ii) the legs must be vertical to the floor, and (iii) the chest and mechanism must be parallel while the probe scanning and chest examination ranges must match. The human body was modeled to derive a posture that satisfies the aforementioned conditions for the height of each individual, and a seat support mechanism with four degrees of freedom was installed to guide the user to the derived posture. By installing this mechanism, the body load of the left biceps brachii, right biceps brachii, left latissimus dorsi, and right latissimus dorsi was reduced to 64.7%, 52.7%, 86.4%, and 80.2%, respectively. The sharpness of the image contours was improved to 103.8%.
Gritty Philadelphia: Orientation to local ideology as a predictor of sound change
Authors: Sneller Betsy
Published: November 2024

Local orientation has been shown to influence speakers’ participation in local dialect norms and ongoing sound changes since the beginning of modern sociolinguistics (e.g., Labov, 1963). I argue here that local orientation is best understood as an orientation to the ideological imagined place, rather than to the actual physical hometown itself. Analysis of the effect of orientation to the imagined Philadelphia shows that speakers’ personal orientation impacts their adoption of an ongoing change. This change is best understood when orientation is considered alongside a major structural influence on young speakers—secondary school attendance—using a bipartite network analysis. The sound change under investigation, a change in the conditioning of a split in /æ/, is highly abstract and complex, making it an unlikely candidate for overt or intentional identity work. Nevertheless, a regression analysis finds strong effects of both structural influences and personal orientation on speakers’ advancement in this abstract change.
Dosimetry evaluation of 192Ir Flexisource using gafchromic EBT3 film
Authors: Oustous Aziz , Airouss Zouhair , EL Attaoui Yacine , Oustous Yassine , Khalis Mohammed , Sebihi Rajaa
Published: November 2024

Introduction:

Brachytherapy is a widely used cancer treatment technique requiring precise dose delivery for optimal outcomes. This study evaluates the dosimetric properties of the

${{\rm{\;}}^{192}}$

Ir Flexisource using Gafchromic EBT3 film, adhering to American Association of Physicists in Medicine guidelines.

Methods:

The EBT3 film was calibrated with a linear accelerator to establish the relationship between optical density and absorbed dose. Measurements were conducted in a water-equivalent solid phantom to simulate human tissue. The dosimetric properties measured included the dose rate constant, radial dose function and anisotropy function.

Results:

The results showed a close alignment with reference data: a maximum deviation of 3·1% for the dose rate constant, 2·3% for the radial dose function and 5·67% for the anisotropy function. These deviations are within acceptable limits, indicating high accuracy.

Conclusions:

Gafchromic EBT3 film demonstrates reliable dosimetric measurement in high-dose rate brachytherapy. The film’s accuracy in evaluating the

${{\rm{\;}}^{192}}$

Ir Flexisource ensures precise treatment delivery and enhances patient safety, supporting its continued use in clinical practice.
Gysel combiners with high-selectivity filtering characteristics: analysis and design
Authors: Fahmi Mohamed M. , Ruiz-Cruz Jorge A. , Mansour Raafat R.
Published: November 2024

This paper provides the details of a novel systematic design methodology for two-way in-phase filtering Gysel splitter/combiner networks with high selectivity, which finds application in high power amplifier modules. It simultaneously realizes a filtering function and a two-way splitter/combiner function. The proposed five-port filtering device, based on the Gysel topology, is transformed into a ring of coupled resonators. A rigorous coupling matrix describing the network is used to synthesize the integrated filtering and combining functions. This general network can be implemented in any of the available filter technologies. In this paper, a few design examples are provided, and a six-pole prototype utilizing compact combline coaxial resonators is demonstrated. The proposed design provides an integrated dual function module, reducing component counts and system complexity. A design was fabricated and tested demonstrating good experimental results.
Metasurface loaded twin-port microstrip antenna with circular polarization features for UHF RFID applications
Authors: Bhalla Anand Vardhan , Mishra Agya
Published: November 2024

This communication designs and investigates a twin-port microstrip antenna loaded with a metasurface (MS). The proposed MS works in two ways: (i) artificial ground plane for radiator and (ii) as an ideal absorber of normal incoming waves at the same time. A stair shaped slot is loaded on rectangular patch for creating circularly polarized wave in between 835–894 MHz. Antenna port slots oriented in a mirror manner increase isolation by 25 dB. To act as a validation tool, the suggested antenna was built and its executions in individually operating modes evaluated by statistical and experimental analysis. It is shown that combining the patch and absorber results in a well-matched antenna in between 710–980 MHz with improved gain (more than 3.0 dBi). The proposed antenna design effectively used for UHF (Ultra High Frequency)radio-frequency identification (RFID) applications, which is due to its ability to mitigate multipath reflection issues and incorrectRFID reading.
The Shifting Distribution of Arctic Daily Temperatures Under Global Warming
Authors: Giesse Céline , Notz Dirk , Baehr Johanna
Published: November 2024

We examine daily surface air temperatures (SAT) in the Arctic under global warming, synthesizing changes in mean temperature, variability, seasonality, and extremes based on five Earth system model large ensembles from the Coupled Model Intercomparison Project Phase 6. Our analysis shows that the distribution of daily Arctic SAT changes substantially, with Arctic mean temperatures being distinguishable from pre‐industrial levels on 84% and 97% of days at 1.5 and 2°C of global warming, respectively, and on virtually every day at 3°C of global warming. This shift is primarily due to the rapid rise in average temperature resulting from Arctic amplification and is exacerbated by a decrease in the variability of daily Arctic SAT of approximately 8.5% per degree of global warming. The changes in mean temperature and variability are more pronounced in the cold seasons than in summer, resulting in a weakened and shifted seasonal cycle of Arctic SAT. Moreover, the intensity and frequency of warm and cold extreme events change to varying degrees. The hottest days warm slightly more, while the coldest days warm 4–5 times more than the global average temperature, making extreme cold events rare. Changes in local SAT vary regionally across the Arctic and are most significant in areas of sea‐ice loss. Our findings underscore the Arctic's amplified sensitivity to global warming and emphasize the urgent need to limit global warming to mitigate impacts on human and natural systems.
A See‐Saw of Subduction Rate in the North Pacific Western and Eastern Subtropical Mode Water Formation Areas Induced by the Aleutian Low
Authors: Wang Jianing , Liu LingLing , Lin YongFu , Yu JinYi , Wang Fan
Published: November 2024

Subduction of water masses serves as a critical linkage between the surface and subsurface ocean, playing a crucial role in redistributing heat, carbon, and nutrients in the ocean. This process significantly influences global climate and marine ecosystem dynamics. Analyzing five ocean reanalysis data sets, we reveal a distinctive see‐saw pattern in anomalous subduction rates between western and eastern Subtropical Mode Water (STMW) formation areas. This pattern is predominantly driven by variations in latent heat flux, which modulates the late‐winter mixed layer depth. We demonstrate that late‐winter Aleutian Low (AL) activity induces these anti‐phase variations through its impact on latent heat flux. Notably, the Pacific Decadal Oscillation (PDO) significantly influences this subduction see‐saw pattern. During PDO warm phases, AL southward shift intensifies the anti‐correlated variations. Conversely, during cold phases, AL northward shift weakens its influence on ESTMW area, resulting in a less stable anti‐phase relationship.
Homozygous synonymous FAM111A variant underlies an autosomal recessive form of Kenny-Caffey syndrome
Authors: Bonde Loisa Dana , Abdelrazek Ibrahim M. , Seif Lara , Alawi Malik , Matrawy Khaled , Nabil Karim , Abdalla Ebtesam , Kutsche Kerstin , Harms Frederike Leonie
Published: November 2024

FAM111A (family with sequence similarity 111 member A) is a serine protease and removes covalent DNA-protein cross-links during DNA replication. Heterozygous gain-of-function variants in FAM111A cause skeletal dysplasias, such as the perinatal lethal osteocraniostenosis and the milder Kenny-Caffey syndrome (KCS). We report two siblings born to consanguineous parents with dysmorphic craniofacial features, postnatal growth retardation, ophthalmologic manifestations, hair and nail anomalies, and skeletal abnormalities such as thickened cortex and stenosis of the medullary cavity of the long bones suggestive of KCS. Using exome sequencing, a homozygous synonymous FAM111A variant, NM_001312909.2:c.81 G > A; p.Pro27=, that affects the last base of the exon and is predicted to alter FAM111A pre-mRNA splicing, was identified in both siblings. We identified aberrantly spliced FAM111A transcripts, reduced FAM111A mRNA levels, and near-complete absence of FAM111A protein in fibroblasts of both patients. After treatment of patient and control fibroblasts with different concentrations of camptothecin that induces covalent DNA-protein cross-links, we observed a tendency towards a reduced proportion of metabolically active cells in patient compared to control fibroblasts. However, under these culture conditions, we did not find consistent and statistically significant differences in cell cycle progression and apoptotic cell death between patient and control cells. Our findings show that FAM111A deficiency underlies an autosomal recessive form of FAM111A-related KCS. Based on our results and published data, we hypothesize that loss of FAM111A and FAM111A protease hyperactivity, as observed for gain-of-function patient-variant proteins, may converge on a similar pathomechanism underlying skeletal dysplasias.
Origins and impact of extrachromosomal DNA
Authors: Bailey Chris , Pich Oriol , Thol Kerstin , Watkins Thomas B. K. , Luebeck Jens , Rowan Andrew , Stavrou Georgia , Weiser Natasha E. , Dameracharla Bhargavi , Bentham Robert , Lu Wei-Ting , Kittel Jeanette , Yang S. Y. Cindy , Howitt Brooke E. , Sharma Natasha , Litovchenko Maria , Salgado Roberto , Hung King L. , Cornish Alex J. , Moore David A. , Houlston Richard S. , Bafna Vineet , Chang Howard Y. , Nik-Zainal Serena , Kanu Nnennaya , McGranahan Nicholas ,   Genomics England Consortium, Ambrose J. C. , Arumugam P. , Bevers R. , Bleda M. , Boardman-Pretty F. , Boustred C. R. , Brittain H. , Brown M. A. , Caulfield M. J. , Chan G. C. , Giess A. , Griffin J. N. , Hamblin A. , Henderson S. , Hubbard T. J. P. , Jackson R. , Jones L. J. , Kasperaviciute D. , Kayikci M. , Kousathanas A. , Lahnstein L. , Lakey A. , Leigh S. E. A. , Leong I. U. S. , Lopez F. J. , Maleady-Crowe F. , McEntagart M. , Minneci F. , Mitchell J. , Moutsianas L. , Mueller M. , Murugaesu N. , Need A. C. , O’Donovan P. , Odhams C. A. , Patch C. , Perez-Gil D. , Pereira M. B. , Pullinger J. , Rahim T. , Rendon A. , Rogers T. , Savage K. , Sawant K. , Scott R. H. , Siddiq A. , Sieghart A. , Smith S. C. , Sosinsky A. , Stuckey A. , Tanguy M. , Taylor Tavares A. L. , Thomas E. R. A. , Thompson S. R. , Tucci A. , Welland M. J. , Williams E. , Witkowska K. , Wood S. M. , Zarowiecki M. , Flanagan Adrienne M. , Mischel Paul S. , Jamal-Hanjani Mariam , Swanton Charles
Published: November 2024

Extrachromosomal DNA (ecDNA) is a major contributor to treatment resistance and poor outcome for patients with cancer1,2. Here we examine the diversity of ecDNA elements across cancer, revealing the associated tissue, genetic and mutational contexts. By analysing data from 14,778 patients with 39 tumour types from the 100,000 Genomes Project, we demonstrate that 17.1% of tumour samples contain ecDNA. We reveal a pattern highly indicative of tissue-context-based selection for ecDNAs, linking their genomic content to their tissue of origin. We show that not only is ecDNA a mechanism for amplification of driver oncogenes, but it also a mechanism that frequently amplifies immunomodulatory and inflammatory genes, such as those that modulate lymphocyte-mediated immunity and immune effector processes. Moreover, ecDNAs carrying immunomodulatory genes are associated with reduced tumour T cell infiltration. We identify ecDNAs bearing only enhancers, promoters and lncRNA elements, suggesting the combinatorial power of interactions between ecDNAs in trans. We also identify intrinsic and environmental mutational processes linked to ecDNA, including those linked to its formation, such as tobacco exposure, and progression, such as homologous recombination repair deficiency. Clinically, ecDNA detection was associated with tumour stage, more prevalent after targeted therapy and cytotoxic treatments, and associated with metastases and shorter overall survival. These results shed light on why ecDNA is a substantial clinical problem that can cooperatively drive tumour growth signals, alter transcriptional landscapes and suppress the immune system.
Intermittent rate coding and cue-specific ensembles support working memory
Authors: Panichello Matthew F. , Jonikaitis Donatas , Oh Yu Jin , Zhu Shude , Trepka Ethan B. , Moore Tirin
Published: November 2024

Persistent, memorandum-specific neuronal spiking activity has long been hypothesized to underlie working memory1,2. However, emerging evidence suggests a potential role for ‘activity-silent’ synaptic mechanisms3–5. This issue remains controversial because evidence for either view has largely relied either on datasets that fail to capture single-trial population dynamics or on indirect measures of neuronal spiking. We addressed this controversy by examining the dynamics of mnemonic information on single trials obtained from large, local populations of lateral prefrontal neurons recorded simultaneously in monkeys performing a working memory task. Here we show that mnemonic information does not persist in the spiking activity of neuronal populations during memory delays, but instead alternates between coordinated ‘On’ and ‘Off’ states. At the level of single neurons, Off states are driven by both a loss of selectivity for memoranda and a return of firing rates to spontaneous levels. Further exploiting the large-scale recordings used here, we show that mnemonic information is available in the patterns of functional connections among neuronal ensembles during Off states. Our results suggest that intermittent periods of memorandum-specific spiking coexist with synaptic mechanisms to support working memory.
Autonomous mobile robots for exploratory synthetic chemistry
Authors: Dai Tianwei , Vijayakrishnan Sriram , Szczypiński Filip T. , Ayme Jean-François , Simaei Ehsan , Fellowes Thomas , Clowes Rob , Kotopanov Lyubomir , Shields Caitlin E. , Zhou Zhengxue , Ward John W. , Cooper Andrew I.
Published: November 2024

Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making1,2. Most autonomous laboratories involve bespoke automated equipment3–6, and reaction outcomes are often assessed using a single, hard-wired characterization technique7. Any decision-making algorithms8 must then operate using this narrow range of characterization data9,10. By contrast, manual experiments tend to draw on a wider range of instruments to characterize reaction products, and decisions are rarely taken based on one measurement alone. Here we show that a synthesis laboratory can be integrated into an autonomous laboratory by using mobile robots11–13 that operate equipment and make decisions in a human-like way. Our modular workflow combines mobile robots, an automated synthesis platform, a liquid chromatography–mass spectrometer and a benchtop nuclear magnetic resonance spectrometer. This allows robots to share existing laboratory equipment with human researchers without monopolizing it or requiring extensive redesign. A heuristic decision-maker processes the orthogonal measurement data, selecting successful reactions to take forward and automatically checking the reproducibility of any screening hits. We exemplify this approach in the three areas of structural diversification chemistry, supramolecular host–guest chemistry and photochemical synthesis. This strategy is particularly suited to exploratory chemistry that can yield multiple potential products, as for supramolecular assemblies, where we also extend the method to an autonomous function assay by evaluating host–guest binding properties.
Improvements for the solution of crack evolution using extended finite element method
Authors: Wang Yuxiao , Javadi Akbar A. , Fidelibus Corrado , Liang Huiqi
Published: November 2024

It is demonstrated that the eXtended Finite Element Method (XFEM) is of remarkable efficiency in simulating crack evolution by eliminating the need for remeshing and refinement. In this paper, it is shown how to enhance the solution efficiency through a comprehensive mathematical investigation of the solution process using XFEM. A typical example is presented to illustrate the disparities in nodal displacements along the two symmetric faces of the crack resulting from the approximation of XFEM. By analysing the structure and components of the global stiffness matrix, the underlying causes of these discrepancies are identified. Building upon these findings, two improvements of the solution are proposed to gain an acceptable accuracy in computing the nodal displacements. The first improvement consists of the subdivision of the enriched elements depending on the characteristic of the distribution of Gauss points. The second improvement is set by determining the optimal number of Gauss points in each sub-element near the crack tip. To calculate the stress intensity factor of the crack under surface pressure, such improvements are applied in conjunction with the interaction integral method, which significantly reduces computational time and eliminates the influence of surface tractions. The numerical solution is validated by comparing it with the analytical solution and the standard XFEM solution. The proposed improvements can enhance both the accuracy of the solution and the computational efficiency of XFEM.
Reflectance mapping with microsphere-assisted white light interference nanoscopy
Authors: Marbach Sébastien , Claveau Rémy , Montgomery Paul , Flury Manuel
Published: November 2024

The characterisation of novel materials presents a challenge that requires new and original developments. To face some of these demands for making measurements at the nanoscale, a new microsphere-assisted white light interference nanoscope performing local reflectance mapping is presented. This technique presents the advantages of being non-destructive, full-field and label-free. A 145 μm diameter microsphere, glued to the end of an optical fiber, is inserted inside the white light interference microscope to improve the lateral resolution from 940 nm to 520 nm. The acquisition and the Fourier transform processing of a stack of interference images superimposed on the virtual image produced by the microsphere allows the extraction of the local reflectance over a wavelength range of 460 nm to 900 nm and a field of view of 8 μm in diameter. The enhancement in the lateral resolution of the reflectance is demonstrated through the spectral distinction of neighboring ripples on a laser-textured colored stainless-steel sample that cannot be resolved without the microsphere, on regions with a surface of 279 × 279 nm2 horizontally spaced 279 nm apart. Future improvements could potentially lead to a lateral resolution of reflectance measurement over a 100 nm diameter area in air, paving the way to sub-diffraction reflectance mapping.
Investigation on CuO nanoparticle enhanced mahua biodiesel/diesel fuelled CI engine combustion for improved performance and emission abetted by response surface methodology
Authors: Muniyappan Sinnappadass , Krishnaiah Ravi
Published: November 2024

In this study, the characteristics of diesel engines were tested with in-house produced mahua biodiesel blended with diesel and copper oxide nanoparticles (CuO NP) catalyst. The preliminary investigation used mahua biodiesel-diesel blends (M10, M20, and M30) among them M20 outperformed. Further M20 and CuO NP with concentrations of 25, 50, and 75 ppm are studied. Finally, the response surface methodology (RSM) was used to determine the appropriate NP concentration for M20. The findings showed that the blend of M20 with 60 ppm NP at 80% load had the highest desirability (0.9740), and the developed RSM model predicted engine responses with a mean absolute percentage error (MAPE) of 3.0962% to the confirmation test confirming the model’s accuracy. The optimized M20NP60 blend demonstrated superior combustion, performance and emission characteristics.
A green approach for dyeing cotton fabrics using synthesized reactive disperse dyes and their mixtures under supercritical CO2 medium
Authors: Elsisi Hanan , Abouelenin Shahinaz , Elmaaty Tarek Abou , Negm Elham
Published: November 2024

Dyeing natural fabrics using supercritical carbon dioxide is challenging, especially without essential color hues. This work demonstrated that two newly developed reactive disperse dyes with distinct colors and shades were generated, one of which featured from the anthraquinone family and the other yellow, containing a pyrazole moiety. These new dyes and their combinations were used to dye cotton fabric using supercritical carbon dioxide and the highest K/S values were achieved at 8.73 for the mixture of (blue dye: yellow dye 80:20), however the lowest K/S was observed at 7.71 for (blue dye: yellow dye 20:80). The new dyes’ chemical compositions were identified using elemental and spectroscopic analyses. The effectiveness of these dyes and their mixtures for cotton dyeing was discussed. The dyed samples were tested for color fastness, and the results indicated that they had excellent color retention and were highly durable in washing. The increasing patterns in both dyeing rate and build-up curves show good compatibility. Furthermore, desirable shades of green can be achieved by mixing blue and yellow dyes at various ratios in supercritical CO2. The compatibility test involves calculating color difference index values for dyed cotton fabrics by utilizing various ratios of a binary mixture of dyes. Furthermore, the dyes under study and dyed samples displayed superior antibacterial properties against gram-positive and gram-negative bacteria compared to certain antibiotics used as a control. These results aligned with the quality and eco-friendly standards required by the industry without the use of water.
Enhanced performance and functionality in spintronic sensors
Authors: Leitao Diana C. , Riel Floris J. F. van , Rasly Mahmoud , Araujo Pedro D. R. , Salvador Maria , Paz Elvira , Koopmans Bert
Published: November 2024

Spintronic sensors are uniquely positioned to deliver the next generation of high-performance magnetic field measurement tools with re-configurable key features. In this perspective article, we focus on giant and tunnel magnetoresistance sensors that exploit changes in the electrical resistance of thin films in response to an external magnetic field. We discuss strategies to address ongoing open challenges to improve operation limits. The goal is to meet current technological needs and thus expand the scope of existing applications. We also propose innovative approaches to design sensors with adaptable characteristics and embedded multifunctionality, aiming to create opportunities for future magnetic sensing applications. These solutions leverage the versatility of spintronic sensors, from the thin-film multilayers that form their building blocks, to device fabrication methods and potential integration with other technologies. The outlook of novel applications spans multiple areas, including electric vehicles, robotics, remote detection, or biomedicine.
Connecting physics to systems with modular spin-circuits
Authors: Selcuk Kemal , Bunaiyan Saleh , Singh Nihal Sanjay , Sayed Shehrin , Ganguly Samiran , Finocchio Giovanni , Datta Supriyo , Camsari Kerem Y.
Published: November 2024

An emerging paradigm in modern electronics is that of CMOS+ $${\mathsf{X}}$$
X
requiring the integration of standard CMOS technology with novel materials and technologies denoted by $${\mathsf{X}}$$
X
. In this context, a crucial challenge is to develop accurate circuit models for $${\mathsf{X}}$$
X
that are compatible with standard models for CMOS-based circuits and systems. In this perspective, we present physics-based, experimentally benchmarked modular circuit models that can be used to evaluate a class of CMOS+ $${\mathsf{X}}$$
X
systems, where $${\mathsf{X}}$$
X
denotes magnetic and spintronic materials and phenomena. This class of materials is particularly challenging because they go beyond conventional charge-based phenomena and involve the spin degree of freedom which involves non-trivial quantum effects. Starting from density matrices—the central quantity in quantum transport—using well-defined approximations, it is possible to obtain spin-circuits that generalize ordinary circuit theory to 4-component currents and voltages (1 for charge and 3 for spin). With step-by-step examples that progressively become more complex, we illustrate how the spin-circuit approach can be used to start from the physics of magnetism and spintronics to enable accurate system-level evaluations. We believe the core approach can be extended to include other quantum degrees of freedom like valley and pseudospins starting from corresponding density matrices.
Rotaxane Polymer Complexes
Authors: Osakada K.
Published: November 2024

This chapter focuses on recent research progress of rotaxane polymers, including their synthesis, structures, and properties. Macrocyclic molecules, such as cyclodextrins, crown ethers, and paraquats, form rotaxane polymers consisting of the macrocycles and linear molecules. The cyclic and axle component molecules are not connected by covalent bonds, but interact via hydrogen bonds, π–π interactions, and weak coordination bonds. Many rotaxane polymers that contain transition metals exhibit unique properties, such as selective and effective catalysis, and energy transfer caused by photo-irradiation. Analogy between the rotaxane polymer complexes and biomolecules is discussed in recent papers of this field.
Functional Coordination Polymers That Self-assemble in Solution
Authors: Kimizuka N.
Published: November 2024

By converting pseudo-one-dimensional metal complexes to amphiphilic nanowire structures, a new research field of coordination polymers with strongly correlated electron systems has emerged, which allows control of electronic and spin states based on reversible self-assembly in solution. Lipid-packaged one-dimensional complexes have been obtained by introducing lipid counterions to ionic, halogen-bridged, mixed-valence complexes. They become soluble in organic media and can be dispersed as nanowires, with the electronic structures significantly controlled depending on the lipid molecular structures. In addition, spin conversion phenomena were first observed by thermally controlled self-assembly of Fe(ii) 1,2,4-triazole complexes in organic media. Lipophilic bridging ligands such as N-alkylated 1,2,4-triazoles also afford lipophilic coordination polymers, and those of Co(ii) complexes showed the first example of heat-set organogel formation. The electrophoretic orientation of halogen-bridged diruthenium mixed-valence complexes allowed controlled macroscopic orientation of the coordination main chain in response to an applied electric field. The covalent introduction of triplet sensitizers and emitters to lipophilic one-dimensional complexes also leads to triplet energy migration-based photon upconversion properties. The design of lipophilic coordination polymers has led to a new family of self-assembling functional materials with unique functionalities unavailable in conventional solid-state coordination chemistry.
Two-dimensional Polymer Complexes: Coordination Nanosheets
Authors: Maeda H. , Nishihara H.
Published: November 2024

Coordination nanosheets, which are two-dimensional polymer complexes consisting of metal ions and organic ligands, have attracted attention due to their diverse chemical structures and functions. This chapter summarizes the design and synthesis methods of coordination nanosheets and their applications in electrocatalysts, energy-storage materials, separation membranes, and sensors by utilizing their conductivities, redox properties, and porous structures.
Development of Artificial O2 Carriers as Red Blood Cell Substitutes
Authors: Morita Y. , Komatsu T.
Published: November 2024

A decline in blood donors attributable to the low birthrate and aging demographic poses a substantial risk of inadequate blood supply. The development and implementation of artificial O2 carriers designed as red blood cell (RBC) substitutes represent a powerful solution to the impending blood shortage crisis. A hemoglobin–albumin cluster was engineered through the covalent conjugation of a hemoglobin (Hb) with three human serum albumins (HSAs). This Hb–HSA3 cluster is a promising candidate as an RBC alternative demonstrating significant potential for practical application across multiple domains, owing to its facile synthesis, structural stability, prolonged blood retention, safety profile, and efficacy. Our overview delineates the synthesis, structure, and application of various artificial O2 carriers using not only hemoglobin, but also synthetic hemes.
Multimers and Assemblies of Porphyrins and Hemoproteins
Authors: Onoda A. , Hayashi T.
Published: November 2024

Porphyrins are “pigments of life” due to their diverse biological functions. They have a stable 18-electron aromatic ring structure, which is responsible for their characteristic absorption and luminescent properties. Moreover, their ability to bind with various metals enables a diverse range of functions. This chapter describes representative examples of multimers and assemblies of porphyrins by means of chemical synthesis, as well as hemoprotein polymers and assemblies.
Polymer Complex Dynamic Gels
Authors: Yoshida R.
Published: November 2024

In 1996, “self-oscillating” polymer gels that spontaneously repeat swelling–deswelling changes in a closed solution without any on–off switching by external stimuli, similar to heart muscle, were developed by the author. They have since attracted considerable attention as a new type of gel with an autonomous function that is clearly different from conventional stimuli-responsive gels. The gel has an energy-conversion system involving an oscillatory chemical reaction (called the Belousov–Zhabotinsky (BZ) reaction), which allows periodic mechanical motion of the polymer chain. Since the first report, the author has systematically developed self-oscillating polymer gels from fundamental behavior to construction and demonstration of material systems for potential applications in biomimetic materials, such as autonomous soft actuators, automatic transport systems, and functional fluids exhibiting autonomous sol–gel oscillations similar to those of amoebas. In this chapter, the research developments and recent progress in self-oscillating polymer gels from the author’s group are summarized.
Separation Membranes Based on Polymer Complexes
Authors: Yamato M. , Kawakami H.
Published: November 2024

Due to the issue of global warming, research on gas separation membranes is of high interest around the world. Mixed matrix membranes (MMMs), which combine inorganic materials, such as metal complexes or metal–organic frameworks (MOFs), with gas separation polymers, have emerged as a research hotspot for gas separation membranes. Co-porphyrin as a carrier fixed in the polymer membrane indicated both significantly high oxygen permeability and (oxygen/nitrogen) selectivity because of high oxygen diffusion based on Langmuir adsorption between the Co-porphyrin and the oxygen. MOFs such as zeolite imidazolate are widely used to prepare MMMs owing to their easy functionalization or various pore channels. In this chapter, the gas separation performance of MMMs is described in detail.
Precision Chemical Synthesis Using MOFs
Authors: Uemura T.
Published: November 2024

Among coordination polymers obtained by self-assembly of metal ions and organic ligands, metal–organic frameworks (MOFs), which have high specific surface area and designable nanoporous structures, are being developed as new organic–inorganic hybrid-type porous materials with various functions. In these systems, the size, shape, and interactive sites of the nanospaces can be designed at the Å level by changing the combination of components. Unlike the conventional catalytic systems, acceleration of reactions with high selectivity can be achieved using the MOF nanospaces as reaction fields. In addition, MOF nanospaces enable highly regulated polymerization reactions to give various types of functional polymers.
Dual molecular tweezers extending from a nanohoop
Authors: Mirzaei M. Saeed , Mirzaei Saber , Espinoza Castro Victor M. , Lawrence Charlotte , Hernández Sánchez Raúl
Published: November 2024

Merging ideas of fullerene tweezers and nanohoops.
Origin of anisotropic thermal transport in CsPbBr3
Authors: Gunatilleke Wilarachchige D. C. B. , Ojo Oluwagbemiga P. , Nolas George S.
Published: November 2024

We reveal the specific structural and bonding features that result in anisotropic thermal transport for CsPbBr3 by directional single-crystal measurements and elucidate the bases for the low Debye temperature and speed of sound.
Insights into the photoswitch based on 5-deazaFMN and LOV2 from Avena sativa: a combined absorption and NMR spectroscopy study
Authors: Panter Sabrina , Wörner Jakob , Chen Jing , Illarionov Boris , Bacher Adelbert , Fischer Markus , Weber Stefan
Published: November 2024

By exchanging the native FMN cofactor with 5-deazaFMN in LOV2 from Avena sativa, a robust photoswitch protein is formed. The structure of the adduct is confirmed by solution NMR spectroscopy.
Synergizing between interband and intraband defect states in prolonging the charge carrier lifetime of InSe/SiH heterojunctions
Authors: Zhao Qi , He Jinlu
Published: November 2024

Interband electron trapping states can capture photo-generated electrons, and intraband hole trapping states accelerate hole transfer. The synergy between inter and intraband defect states significantly suppresses the charge recombination.
Structure searching and phase relationships in MnN up to 50 GPa: a DFT study
Authors: Sagatov Nursultan E. , Omarkhan Aitolkyn S. , Bazarbek Assyl-Dastan B. , Akilbekov Abdirash T. , Sagatova Dinara N.
Published: November 2024

Based on density functional theory and evolutionary algorithms the thermodynamically stable structures of MnN and their P–T stability fields were revealed in the pressure range of 0–50 GPa.
Correction: Impact of lanthanide ion complexation and temperature on the chemical reactivity of N,N,N′,N′-tetraoctyl diglycolamide (TODGA) with the dodecane radical cation
Authors: Horne Gregory P. , Celis-Barros Cristian , Conrad Jacy K. , Grimes Travis S. , McLachlan Jeffrey R. , Rotermund Brian M. , Cook Andrew R. , Mezyk Stephen P.
Published: November 2024

Correction for ‘Impact of lanthanide ion complexation and temperature on the chemical reactivity of N,N,N′,N′-tetraoctyl diglycolamide (TODGA) with the dodecane radical cation’ by Gregory P. Horne et al., Phys. Chem. Chem. Phys., 2023, 25, 16404–16413, https://doi.org/10.1039/D3CP01119D.
Computational discovery of SARS-CoV-2 main protease inhibitors via a virtual screening, molecular docking, molecular dynamics and MM/PBSA calculation-driven approach
Authors: Huang Sheng-Qi , Zhang Yan-Jun , Wang Zhong-Hua , Xiong Fei
Published: November 2024

Computer-aided drug design was used to investigate the interaction patterns between the SARS-CoV-2 main protease and small molecule ligands and identify potential anti-coronavirus drugs.
Mechanical properties of soft hydrogels: assessment by scanning ion-conductance microscopy and atomic force microscopy
Authors: Tikhonova Tatiana N. , Efremov Yuri M. , Kolmogorov Vasilii S. , Iakovlev Aleksei P. , Sysoev Nikolay N. , Timashev Peter S. , Fadeev Victor V. , Tivtikyan Alexander S. , Salikhov Sergey V. , Gorelkin Petr V. , Korchev Yuri E. , Erofeev Alexander S. , Shirshin Evgeny A.
Published: November 2024

The morphological and mechanical properties of hydrogels with different stiffness have been assessed by SICM and AFM.