bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors
Authors: Zhugayevych Andriy , Lin Kun-Han , Andrienko Denis 
Published: July 2023

By considering only one electronic state per molecule, charge transport models of molecular solids neglect intramolecular charge transfer. This approximation excludes materials with quasi-degenerate spatially separated frontier orbitals, such as non-fullerene acceptors (NFAs) and symmetric thermally activated delayed fluorescence emitters. By analyzing the electronic structure of room-temperature molecular conformers of a prototypical NFA, ITIC-4F, we conclude that the electron is localized on one of the two acceptor blocks with the mean intramolecular transfer integral of 120 meV, which is comparable with intermolecular couplings. Therefore, the minimal basis for acceptor–donor–acceptor (A–D–A) molecules consists of two molecular orbitals localized on the acceptor blocks. This basis is robust even with respect to geometry distortions in an amorphous solid, in contrast to the basis of two lowest unoccupied canonical molecular orbitals withstanding only thermal fluctuations in a crystal. The charge carrier mobility can be underestimated by a factor of two when using single site approximation for A–D–A molecules in their typical crystalline packings.
Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics
Authors: Ding Zhutian , Selloni Annabella 
Published: July 2023

Amorphous titanium dioxide (a-TiO2) is widely used as a coating material in applications such as electrochemistry and self-cleaning surfaces where its interface with water has a central role. However, little is known about the structures of the a-TiO2 surface and aqueous interface, particularly at the microscopic level. In this work, we construct a model of the a-TiO2 surface via a cut-melt-and-quench procedure based on molecular dynamics simulations with deep neural network potentials (DPs) trained on density functional theory data. After interfacing the a-TiO2 surface with water, we investigate the structure and dynamics of the resulting system using a combination of DP-based molecular dynamics (DPMD) and ab initio molecular dynamics (AIMD) simulations. Both AIMD and DPMD simulations reveal that the distribution of water on the a-TiO2 surface lacks distinct layers normally found at the aqueous interface of crystalline TiO2, leading to an ∼10 times faster diffusion of water at the interface. Bridging hydroxyls (Ti2–ObH) resulting from water dissociation decay several times more slowly than terminal hydroxyls (Ti–OwH) due to fast Ti–OwH2 → Ti–OwH proton exchange events. These results provide a basis for a detailed understanding of the properties of a-TiO2 in electrochemical environments. Moreover, the procedure of generating the a-TiO2-interface employed here is generally applicable to studying the aqueous interfaces of amorphous metal oxides.
Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li2OHBr)2 and LiBr(Li3OBr)2
Authors: Li Congcong , Lian Sen , Kang Chen , Ren Junfeng , Chen Meina 
Published: July 2023

Due to high ion conductivity, low cost, and adjustable composition, antiperovskite has attracted much attention as a potentially useful material in solid-state batteries. Compared with simple antiperovskite, Ruddlesden–Popper (R–P) antiperovskite is an updated material, which is not only more stable but also reported to significantly enhance conductivity when added to simple antiperovskite. However, systematic theoretical research on R–P antiperovskite is scarce, hindering its further development. In this study, the recently reported easily synthesized R–P antiperovskite LiBr(Li2OHBr)2 is calculated for the first time. Comparative calculations were conducted on the transport performance, thermodynamic properties, and mechanical properties of H-rich LiBr(Li2OHBr)2 and H-free LiBr(Li3OBr)2. Our results indicate that due to the presence of protons, LiBr(Li2OHBr)2 is more prone to defects, and synthesizing more LiBr Schottky defects can improve its Li-ion conductivity. Young’s modulus of the LiBr(Li2OHBr)2 is as low as 30.61 GPa, which is beneficial for its application as a sintering aid. However, the calculated Pugh’s ratio (B/G) of 1.28 and 1.50, respectively, indicates that R–P antiperovskites LiBr(Li2OHBr)2 and LiBr(Li3OBr)2 exhibit mechanical brittleness, which is not conducive to its application as solid electrolytes. Through quasi-harmonic approximation, we found that the linear thermal expansion coefficient of LiBr(Li2OHBr)2 is 2.07 × 10−5 K−1, which is more advantageous in matching electrodes than LiBr(Li3OBr)2 and even simple antiperovskites. Overall, our research provides comprehensive insights into the practical application of R–P antiperovskite in solid-state batteries.
Carcass traits and meat lipid profile of cull cows fed palm kernel cake
Authors: Soares Camila , Santos Laize V. , Silva Fabiano F. , Barroso Daniele S. , Rocha Wéder J. B. , Santos Marceliana C. , Silva João W. D. , Paixão Tarcísio R. , Silva Ana P. G. , Carvalho Gleidson G. P. , Lima Júnior Dorgival M. , Silva Robério R. 
Published: July 2023

Context Among the by-products derived from oilseeds, palm kernel cake (PKC) contains high concentrations of protein, fat, and fibre, which allows some flexibility in the use of this ingredient in ruminant diets. Aim This study examined the effects of including palm kernel cake (PKC) in high-grain diets for cull cows on production performance, carcass traits, and meat fatty acid profile. Methods Thirty-six ½ Girolando cows at 83 ± 5 months of age, with an average liveweight of 384.88 kg ± 59.18, were confined in collective stalls for 90 days. The animals were distributed into the following four diet groups: 0% (control), 8%, 16%, or 24% inclusion of PKC in the diet dry matter (DM). Key results On the basis of regression analysis, the highest slaughter weight and carcass weight were at PKC inclusion levels of 11.5% and 10.3% respectively. Backfat thickness was greatest (8.8 mm, P < 0.01) in the carcasses of cows fed the diet with 15.1% PKC (on the basis of regression analysis), whereas the total lipid content in the meat decreased linearly (P < 0.05) with PKC inclusion. The C10:0, C12:0, C14:0, C14:1, C16:0, C16:1, C17:1, C18:0, C18:2n6t, and C20:5n3 fatty acids in the longissimus thoracis muscle responded quadratically (P < 0.05) to the inclusion of PKC. The highest concentration of desirable fatty acids was obtained with the inclusion of 11% PKC in the diet (on the basis of regression analysis). There was a linear increase in C14:1, C20:2, and C22:2 fatty acids and Δ9 desaturase 14 and 16 activity indices in the muscle of cows fed PKC. Conclusion We recommend the inclusion of 10% PKC in the diet of cull cows fed high-grain diets. Intramuscular fatty-acid proportions were appreciably different from those reported for young B. taurus steers and heifers finished on high-concentrate diets. Implications Therefore, inclusion of PKC is an excellent alternative to reduce production costs, having the availability and quality of the product as a limiting factor, since PKC is an industrial by-product.
Resonant photoemission spectroscopy of atomic layer Fe2N on Cu(111) with continuous angular rotation of linearly polarized light
Authors: Horio M , Kudo Y , Wada T , Sumi T , Hirata Y , Niibe M , Komori F , Matsuda I 
Published: July 2023

Abstract
Linearly polarized soft x-rays provide information about electronic or magnetic anisotropy through absorption into materials or generation of photoelectrons. In order to change the relative angle between linear polarization and sample crystalline axes, either x-ray polarization or the sample needs to be rotated. Due to difficulties of polarization control in the soft x-ray range, a conventional approach was to rotate the sample. However, this method is not compatible, for example, with operando measurements on non-uniform samples where sample size and rotational motion are severely restricted. At BL07LSU of SPring-8, we developed a new method to rotate the linear polarization angle using a segmented cross undulator. We report an application of this linear polarization rotation to resonant photoemission spectroscopy on an magnetic atomic layer Fe2N on Cu(111) to probe the electronic anisotropy of the 3d states in the vicinity of the Fermi level.
Topological phases of graphene-Kagome systems
Authors: Felix de Souza A B , Spreafico L , Faria D , Latgé A 
Published: July 2023

Abstract
The growing skill in the synthesis processes of new materials has intensified the interest in exploring the properties of systems modeled by more complex lattices. Two-dimensional super-honeycomb lattices, have been investigated in metallic organic frameworks. They turned out as a significant route to the emergence of localized electronic responses manifested as flat bands in their structure with topological isolating behavior. A natural inquiry is a complete analysis of their topological phases in the presence of electronic correlation effects. Here we analyze the electron–electron correlation effects via Hubbard mean-field approximation on the topological phases of 2D and quasi-1D graphene-Kagome lattices. The 2D spin conductivity phase’s diagrams describe metallic, trivial, and topological insulating behaviors, considering different energy coupling and electronic occupations. Our results pave the way to smart-engineered nanostructured devices with relevant applications in spintronics and transport responses.
Measuring height of poured concrete via fiber-optic temperature sensing
Authors: Tian Wei , Zhu Hao , Liu Zhiang , Huang Can , Zheng Jianxin , Yang Huadong 
Published: July 2023

Abstract
Currently, there is no automatic method available to measure the height of poured concrete during concreting of underground diaphragm walls (UDWs), and the conventional manual method interrupts the operation. To address this issue, a distributed fiber-optic sensing-based method for measuring the height of poured concrete during the concreting of UDWs was developed and successfully applied to the real-time measurement of the height of poured concrete. The proposed method was verified by performing a scale mode test, wherein an acrylic circular tube was used to simulate a UDW steel cage and a temperature-sensing fiber-optic cable was laid spirally to increase the spatial resolution of measurement to 0.1 m. The temperature distribution in the tube and real-time measurements of the height of the poured concrete during concreting were obtained. The proposed method was applied to the construction of a real UDW. A total of 3360 data points representing the spatiotemporal temperature distribution in the UDW steel cage were obtained. The results indicated that the temperature of the mud in the steel cage was approximately 25 °C–26 °C when no concreting operation was performed and that the temperature of the concrete layer increased to approximately 28 °C–31 °C during concreting. The height of the poured concrete was the boundary representing the transition from the temperature of the mud to that of the concrete, and the measurement precision reached ±0.5 m. The measurement results obtained via the proposed method were consistent with those obtained manually using a plumb bob, thus confirming the effectiveness of the proposed method for high-precision, real-time measurement of the height of poured concrete during the concreting of UDWs.
Operational and engineering experiences of gas injection to JET for TT and DT operational campaigns
Authors: Bickerton Sarah , Felton Rob , Medley Sarah , Shaw Rebecca C R , Todd Hannah , Sanni Fatimah , King Damien , Romanelli Sandra 
Published: July 2023

Abstract
Following the first deuterium–tritium experiment (DTE1) at UKAEA, modifications were investigated to the Joint European Torus’ (JET) gas introduction (GI) systems to increase the gas feed capabilities of the JET facility to better support future campaigns. The GI systems comprise the GI and gas distribution system in the Active Gas Handling System (AGHS), and neutral beam injection and the tritium injection modules on the torus. During DTE1 about 100 g of tritium was supplied from AGHS to JET users. During the second deuterium–tritium experiment (DTE2) and the tritium–tritium experiment (TT) just over 373 g and 630 g of tritium respectively was supplied to JET users for the campaigns. The tritium and deuterium gas supply systems of the fuel cycle can be underestimated as having fewer technical or scientific challenges based on the mechanical simplicity of equipment that they consist of. However, operational experience has shown these systems have the potential to bottleneck a campaign programme. This publication outlines the upgrade requirements foreseen, following DTE1, for operations in the DTE2 and TT campaigns, how these changes impacted the gas supply operations, and where limitations were encountered. The areas discussed include—challenges of upgrading and maintaining equipment designed for a short operating life; the impact of having differences between user requirements and gas supply capabilities; the logistics of gas supply involving multiple control room locations; communication routes between gas supply systems and teams; and safely controlling and tracking tritium gas movements. The latest JET tritium campaigns highlighted a number of challenges for future facilities looking to operate in both batch and continuous gas injection operational modes. The recommendations from this publication intend to provide a starting point for how to address these challenges and optimise gas supply in support of future fusion programmes. This work has been carried out within the framework of the contract for the operation of the JET Facilities and has received funding from the European Union’s Horizon 2020 research and innovation programme. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Climate change-related mass migration requires health system resilience
Authors: Clark-Ginsberg Aaron , Chandra Anita 
Published: July 2023

Abstract
Mass migration driven by climate change-related shocks and stresses is already occurring. We argue for a need for resilient health systems to ensure migration is adaptive, not detrimental, to health. We make this argument for two reasons. First, without resilience, large and sudden population increases such as from migration may strain health systems. Second, while health system resilience-building efforts are occurring, these tend to focus on crises that are substantially different from climate change-related mass migration—most notably because migrants are not threats but instead people with resources and capacity as well as needs. Then, articulating a health system as a large and complex sociotechnical infrastructure, we outline three salient features of health systems resilient to climate change-related mass migration: rapid ability to shift and adapt, multi-stakeholder collaboration, and transformation. We conclude by suggesting the resources, which policymakers need for achieving health system resilience from this sociotechnical perspective.
Pollution hot spots and the impact of drive-through COVID-19 testing sites on urban air quality
Authors: Mendoza Daniel L , Benney Tabitha M , Olson Casey S , Crosman Erik T , Gonzales Shawn A , Chaudhari Mamta , Anderson Corbin 
Published: July 2023

Abstract
To be successful, commitments to climate change and environmental policy will require critical changes in human behavior and one important example is driving and idling. Idling is defined as running a vehicle’s motor while not in motion. Idling studies have repeatedly demonstrated that this behavior is costly, harmful to human health, and highly polluting. However, with the onset of COVID-19, the use of drive-through services to provide food, pharmaceuticals, and medical testing has increased. To understand this phenomenon further, we worked cooperatively with our government partners to compare the concentrations of PM2.5 at three regulatory sensor locations with nearby drive-through COVID-19 testing sites during average to elevated pollution days. Salt Lake City, UT (USA), where this study was undertaken, has seen a dramatic rise in drive-through services since the onset of the pandemic and community concern is also high due to poor local air quality. More importantly, the Salt Lake Valley is home to one of the largest research grade air quality networks in the world. Fine particulate matter sensors were installed or already in place at or adjacent to COVID-19 testing sites in the area, and we used data from nearby Utah Division of Air Quality monitors to provide comparative PM2.5 concentrations. Due to their placement (e.g., further distance from large roads and other emitting sources), we found that testing sites showed lower PM2.5 concentrations during average air quality days despite increased idling rates. However, when urban pollution rates were elevated due to atmospheric inversions, extensive idling around testing sites led to hyper local PM2.5 concentrations or pollution hot spots. This suggests that idling has serious compounding effects in highly polluted urban areas and policies minimizing vehicle emissions from idling and congestion could conceivably curtail pollutant exposure in a range of settings.
Topical Tranexamic Acid in Primary Breast Augmentation Surgery: Short- and Long-term Outcomes
Authors: Lonie Sarah , Abesamis Gerald Marion , Law Jenaleen , Mohaghegh Mohammad Hassan , Vickery Karen , Deva Anand , Tavakoli Kourosh 
Published: July 2023

Abstract

Background
Breast augmentation mammaplasty (BAM) remains the most popular cosmetic procedure done worldwide. Bleeding in this procedure increases the chance of capsular contracture. Tranexamic acid (TXA), an antifibrinolytic, has been widely used by other surgical specialties to reduce bleeding.

Objectives
We aimed to evaluate the use of TXA in BAM surgery.

Methods
This was a single-surgeon case series of all patients who underwent primary BAM from March 2017 to March 2018 and received topical TXA spray to the implant pocket before implant insertion. Early postoperative complications and long-term outcomes, such as capsular contracture and revisional surgery, were recorded and described.

Results
Two hundred and eighty-eight patients were included in the study with an overall complication rate of 2.8% over 5 years. No patients had postoperative bleeding or hematoma formation. One patient had a seroma, managed with ultrasound drainage. Complications requiring reoperation included rippling (3, 1.0%), pocket revision (2, 0.7%), capsule contracture (1, 0.3%) and rupture (1, 0.3%).

Conclusions
This study highlights the safety and potential benefits of the use of topical TXA in breast augmentation, with low bleeding and capsular contracture rates.

Level of Evidence: 4
Confronting intergenerational harm: Care experience, motherhood and criminal justice involvement
Authors: Fitzpatrick Claire , Hunter Katie , Shaw Julie , Staines Jo 
Published: July 2023

Abstract
Prior research highlights how criminalized mothers may be particularly at risk of negative judgements, but little work to date explores how criminalisation, care experience and motherhood may intersect to produce multi-faceted structural disadvantage within both systems of care and punishment. This paper attends to this knowledge gap, drawing on interviews with imprisoned women who have been in care (e.g. foster care or children’s homes), care-experienced girls and young women in the community, and professionals who work with them. Key findings include: a desire to break cycles of intergenerational stigma and social care involvement; lack of support and a fear of asking for help, and the care-less approach to pregnancy and motherhood that may be faced in prison and beyond.
Metastasis-directed therapy for oligometastases in breast cancer
Authors: Ishiba Toshiyuki , Nishibuchi Ikuno , Hara Fumikata , Shikama Naoto , Shien Tadahiko , Iwata Hiroji 
Published: July 2023

Abstract
The concept of oligometastases was first proposed to describe a disease state between localized cancer and extensive metastasis. After the emergence of variations in the definition of oligometastasis, in April 2020 the European Society for Radiotherapy and Oncology and the European Organization for Research and Treatment of Cancer defined oligometastases as the presence of one to five metastatic lesions that can be safely treated. However, the pathogenesis of oligometastases remains unknown, and it is uncertain which patients will benefit from metastasis-directed therapy. Breast cancer with oligometastases is generally managed with systemic therapy. Retrospective studies have suggested that the addition of metastasis-directed therapy, such as surgery, radiofrequency ablation and stereotactic body radiation therapy, may increase overall survival in breast cancer patients with oligometastases, but as yet there have been no prospective studies. Phase II trials of stereotactic body radiation therapy or fractionated irradiation for oligometastases of breast cancer have demonstrated impressive rates of local control and overall survival. Although the efficacy of stereotactic body radiation therapy in the SABR-COMET was largely anticipated, it is noteworthy that only 18% of the patient population had breast cancer. For this reason, various trials were planned or are being conducted globally to investigate the efficacy of metastasis-directed therapy for oligometastases of breast cancer. Metastasis-directed therapy for oligometastases has been shown to be effective, and stereotactic body radiation therapy and other therapies are commonly used internationally and are considered to be safe. However, the efficacy of metastasis-directed therapy for oligometastases has not yet been proven. The results of future clinical trials are thus eagerly awaited.
G-quadruplex DNA contributes to RNA polymerase II-mediated 3D chromatin architecture
Authors: Yuan Jun , He Xiaomei , Wang Yinsheng 
Published: July 2023

Abstract
High-order chromatin organization plays an important role in biological processes and disease development. Previous studies revealed a widespread occurrence of guanine quadruplex (G4) structures in the human genome, with enrichment in gene regulatory regions, especially in promoters. However, it remains unclear whether G4 structures contribute to RNA polymerase II (RNAPII)-mediated long-range DNA interactions and transcription activity. In this study, we conducted an intuitive overlapping analysis of previously published RNAPII ChIA-PET (chromatin interaction analysis with paired-end tag) and BG4 ChIP-seq (chromatin immunoprecipitation followed by sequencing using a G4 structure-specific antibody) data. We observed a strong positive correlation between RNAPII-linked DNA loops and G4 structures in chromatin. Additionally, our RNAPII HiChIP-seq (in situ Hi-C followed by ChIP-seq) results showed that treatment of HepG2 cells with pyridostatin (PDS), a small-molecule G4-binding ligand, could diminish RNAPII-linked long-range DNA contacts, with more pronounced diminutions being observed for those contacts involving G4 structure loci. RNA sequencing data revealed that PDS treatment modulates the expression of not only genes with G4 structures in their promoters, but also those with promoters being connected with distal G4s through RNAPII-linked long-range DNA interactions. Together, our data substantiate the function of DNA G4s in RNAPII-associated DNA looping and transcription regulation.