bluuebunny/crossref_metadata_2025 huggingface dataset:
The possibility of using Ig Y-antibodies in immunotherapy
Authors: Sboichakov Viktor , Borisenko Sergey , Reshetnikova Olga , Razumkova Galina , Osipova Tatiana
Published: January 2023

The importance of yolk antibodies (IgY) for their use in the diagnosis and treatment of human diseases is shown. The structural features of IgY compared to human immunoglobulins were studied. The disadvantages of obtaining hyperimmune sera from mammalian animals were revealed. A feature of IgY is its resistance to trypsin and chymotrypsin, which can contribute to more effective treatment of diseases. Data on optimization of the technology for obtaining yolk antibodies (IgY) from various bird species are presented. It is shown that 25-50 mg of highly purified immunoglobulin can be obtained from one bird egg. Obtaining immunoglobulins from eggs is more humane than using mammals for this purpose. Compared to ion exchange chromatography, gel chromatography, and ultrafiltration, the methods of precipitation with various chemicals (ammonium sulfate) were found to be simpler in terms of methodology. The results of electrophoresis revealed two types of proteins with a molecular weight of about 65 kDa and 30 kDa, which corresponds to the mass of the «heavy» and «light» IgY chains. Quail species Coturnix coturnix japonica as a producer of biological raw materials for the production of diagnostic immunoglobulins have great advantages over chickens (Gallus domesticus).
Prevalence and molecular characterization of Cryptosporidium sp. in pigs in Northwestern Russia
Authors: Kryazhev Andrey , Novikov Artyom
Published: January 2023

Cryptosporidiosis is a widespread parasitic disease of many species of domestic and wild animals, as well as humans, which is a significant problem in the field of veterinary medicine and medicine. Farm animals, in particular piglets, are most often susceptible to this disease, however, the species composition of representatives of the genus Cryptosporidium in this animal species in the Russian Federation has remained unknown to this day. For the first time in the Russian Federation, in the conditions of the North-West, on the example of the Vologda region in pig farms with industrial technology of maintenance, as well as in private farms using the latest molecular genetic techniques, namely, using high-performance sequencing of amplicon libraries of fragments of the 18S rRNA gene obtained as a result of nested (nested) PCR, we have established the parasitism of C. scrofarum in all age groups of the examined animals. The infection rate of animals kept in pig farms was 34% (51/150), in farms – 32.4% (81/250). The most susceptible to infection are animals that are fattening at the age of 13-24 weeks.
Countering threats to quality of life
Authors: Golovin Dmitry , Deniskina Antonina , Pocebneva Irina , Polity Violetta
Published: January 2023

The article considers the use of quality management methods for the safety of industrial, transport and municipal facilities in the face of modern challenges: international strategic instability, hybrid war and the coronavirus pandemic.
Corporative environmental management system (EMS) in the natural capital rational use and national transition to sustainable economy (the case of Thailand)
Authors: Ushakov Denis
Published: January 2023

Currently, environmental management standards’ incorporation in many countries is a national socio-economic progress priority, is considered as a factor ensuring not only the national welfare growth, but also a guarantee of high standards of the quality of life. Based on the results of a survey of 612 representatives of large and medium-sized businesses in the Kingdom of Thailand, this paper highlights the main delusions that limit the prospects for country's business community accelerated modernization, as well as motives that have the potential of their own application in the strategy of the widespread implementation of EMS in business practice; the main principles and tools of the national strategy for stimulating the greening of the Thai companies activities in the interrelation of the dominants of business efficiency growth and ensuring the strategic security of the state and society are also given.
Of rats and rocks: using pre-clinical PET imaging facilities in core analysis
Authors: Brattekås Bergit , Fernø Martin A. , Haugen Malin , Føyen Tore , Steinsbø Marianne , Graue Arne , Brekke Njål , Holm Adamsen Tom Christian , Rygh Cecilie Brekke , Espedal Heidi
Published: January 2023

Positron emission tomography (PET) is routinely used for medical imaging; a current surge in published geoscientific research utilizing this modality also infer increasing interest for in-situ PET imaging in core analysis. Excellent signal to noise ratio coupled with high temporal and spatial resolution suggest that PET might become the new method-of-choice for core analysis. Obstacles related to production, transfer and handling of radioactive fluids and gases must, however, be dealt with for PET to become a widely used core scale imaging technique. This paper describes an ongoing, true multidisciplinary collaboration, where pre-clinical PET imaging facilities are routinely used in core analysis to investigate dynamic fluid flow at high pressure conditions. We detail challenges and opportunities related to porous media research in established pre-clinical laboratory facilities designed for small-animal imaging, and demonstrate the significant potential of PET imaging in core scale analysis in a context related to long-term porous media carbon storage.

Explicit imaging of several fluid phases is possible by PET imaging using a range of readily available radiotracers. Relevant radiotracers to carbon storage in porous media are e.g. the carbon radioisotope 11C and water-soluble tracer 18F. These are both short-lived tracers (20 - 110 min) and must be used in high doses of radiation, which present challenges related to safe transfer and handling. Although there are several obstacles to conduct advanced core analysis in hospital imaging facilities (some of which are detailed in this paper), significant advantages include trained personnel on-site to operate a local cyclotron, procedures in place to ensure safe and efficient transfer of short-lived radiopharmaceuticals from the cyclotron, and advanced image analysis capabilities available. Cyclotrons are widely available worldwide (currently more than 1200 operating cyclotrons), often located in close proximity to medical and pre-clinical imaging facilities and academic institutions. Similar collaborations may therefore also be possible elsewhere, reducing the need for allocated geophysical PET-scanners and lowering the threshold for routinely using PET imaging in core analysis.
Evolution of electrical resistivity and NMR during early-stage maturation of an organic-rich chalk
Authors: Vinegar Eva G. , Rosenberg Yoav O. , Nguyen Scott V. , Lake Larry W. , Vinegar Harold J.
Published: January 2023

This paper studies the changes in the electrical resistivity of an organic-rich source rock chalk containing a Type-IIs kerogen during early-stage maturation of the kerogen. As bitumen is generated during maturation, the chalk changes from water wet to a complex mixed-wet pore system, with the micritic pore space remaining water wet while the bitumen expelled into the macro pores converts some pores to oil wet. This mixed-wet system results in non-Archie electrical behavior with pronounced curvature of the I-Sw curve. We find that this curvature is well fit by connectivity theory. The connectivity theory parameters are determined both on native state core and from artificial laboratory pyrolysis which generates bitumen. NMR is used to distinguish the brine in micritic, water-wet pore spaces from that in the intergranular, mixed-wet pore spaces, from which the observed connectivity parameters may be independently estimated. Comparison between electrical resistivity and dielectric logs show that the connectivity parameters match the laboratory results over a calcareous section more than 300 m thick.
Evaluation of the interFoam solver in the prediction of immiscible two-phase flow in imbibition and drainage on the pore-doublet system
Authors: Derijani Hosein , James Lesley A. , Haynes Ronald D.
Published: January 2023

Drainage and imbibition at low to moderate capillary number, are very important phenomena, in which the SCAL data are derived. In this venue, there is an increasing trend to apply computational fluid dynamic models at pore scale to extract the required parameters for multiphase flow study. Before applying these methods, their abilities to capture the real performance of fluids at the pore scale with corresponding capillary numbers should be validated. Moreover, due to the dimensional difference from pore to core scale, rigorous statistical methods are required to successfully extract the corresponding SCAL parameters. Hence for any model, before constructing any SCAL data via digital methods, validation at the pore scale along with the investigation of the possible effect of the dimensional change from pore to core scale are significant priorities. In this study, the performance of interFoam, a solver for immiscible two-phase flow from OpenFOAM, at the pore scale is evaluated. An image of the pore doublet system is digitized and meshed with different resolutions to capture the contact angle movement. The average pore diameters are different, and the pore diameter pathway varies. The experimental results are extracted from an article, which extensively performed the tests for different imbibition and drainage regime on this pore doublet system. Moreover, a sensitivity analysis on mesh geometry, refinement near boundaries, and contact angle is conducted. The drainage simulation and experimental results in the pore doublet system are in good agreement with each other. As expected, the displacement happens in the larger diameter and bypasses the wetting fluid in the narrow constriction. In imbibition, the displacement first takes place in the smaller constriction and then the wetting phase starts invading the larger diameter pore. From the sensitivity analysis, it is concluded that the instability of the front is mainly related to the slip condition at the walls. Moreover, the spreading of wetting film near the wall is prevalent at very low contact angles. The results show that the solver can predict the flow behavior in imbibition and drainage on the pore doublet system and the results are comparable with the experiments.
A Mechanistic Study of Wettability Alterations in Sandstone by Low Salinity Water Injection (LSWI) and CO2 Low Salinity Water-Alternating-Gas (WAG) Injection
Authors: Ma Shijia , James L.A.
Published: January 2023

Low salinity water injection (LSWI), an emerging Enhanced Oil Recovery (EOR) method, has proven to be effective in increasing oil recovery by wettability alteration. As low salinity water is injected into the reservoir, the pre-established equilibrium is disturbed. The chemical reactions among the oil/brine/rock system alters the existing wettability, resulting in enhanced oil recovery. Water-alternating-gas (WAG) injection is also a leading EOR flooding process in light to medium oil sandstone and carbonate reservoirs. A recently proposed hybrid EOR method, CO2 low salinity (LS) WAG injection, shows promise based on experimental and simulation studies, compared to LSWI or CO2 injection alone. Wettability alteration is considered as the dominant mechanism for CO2 LSWAG injection. In this study, a new displacement contact angle measurement which better mimics the actual displacement process taking place in a reservoir is used, aiming to investigate the effect of monovalent and divalent cations, CO2, and injection schemes. It is found that the injection of NaCl low salinity water alters the wettability towards slightly water-wet, and the injection of CaCl2 low salinity water alters the wettability towards slightly oil-wet. The injection of CO2 promotes water-wetness and geochemical reactions between oil and brine. Injection scheme of CO2 and NaCl low salinity water is more efficient than WAG cycle of CO2/NaCl in wettability alteration towards more water-wet. However, the opposite trend is observed with CaCl2 low salinity water, of which WAG cycle of CO2/CaCl2 is more efficient in altering wettability towards water-wet. The oil drop deformation process during LSWI resembles the process of oil removal using surfactant. As CO2 is introduced, due to the acidic effect of CO2 and ion exchange, it acts to wet the rock surface, leading to a more water-wet state. With introduction of CO2, the oil drop deformation resembles the “roll-up” oil removal process.
Clinical Signs for Differential Diagnosis of Eyelid Tumours
Authors: Kopecky Adam , Rokohl Alexander Christopher , Gaca Piotr Jakub , Matos Philomena A. Wawer , Nemcansky Jan , Heindl Ludwig M.
Published: January 2023

This article aims to present the differential diagnostics of benign and malignant eyelid tumours. The most common malignant eyelid tumour is basal cell carcinoma, followed by squamous cell
carcinoma. The common signs of malignity are loss of lashes, ulceration, and infiltration of the lesion. Often the clinical appearance is various and therefore only a histological analysis
gives the proper diagnosis. For most tumours, surgical resection is the gold standard of therapy. The reconstruction of the defects should be performed by an experienced oculoplastic
surgeon. In malignant tumours that require large safety margins, the defect can be easily very large, and the reconstruction must then be performed with advanced ophthalmic plastic
reconstruction techniques.
Exploring Indeno[2,1-c]fluorene Antiaromatics with Unsymmetrical Disubstitution and Balanced Ambipolar Charge-Transport Properties
Authors: Sharma Himanshu , Ankita Ankita , Bhardwaj Pooja , Pandey Upendra Kumar , Das Soumyajit
Published: January 2023

Unsymmetrically disubstituted antiaromatic indenofluorene (IF), in comparison to aromatic pentacene counterpart with unsymmetrical disubstitution, was rare in the literature until our recent report on indeno[1,2-b]fluorene and indeno[2,1-a]fluorene. Described herein is a straightforward access to unsymmetrically disubstituted indeno[2,1-c]fluorenes bearing mesityl at one apical carbon and C6F5, 3,5-(CF3)2C6H3, and CCSii-Pr3 at the other apical carbon, including 4-methoxyphenyl/3,5-(CF3)2C6H3 push/pull substitution at the apical carbons with appreciable orbital density, and a previously unknown symmetrically C6F5-disubstituted [2,1-c]IF. The electronic properties of the unsymmetrical derivatives lie halfway in between the two symmetrical counterparts, while the 4-methoxyphenyl derivative showed the smallest HOMO–LUMO energy gap and near-infrared absorption with intramolecular charge transfer character. Single-crystal analyses showed 1D-columnar stacks for the unsymmetrical motif with the C6F5 units co-facially π-stacked with the IF core, whereas symmetrically C6F5-disubstituted [2,1-c]IF, with a low-lying LUMO, showed intermolecular π–π stacks between the IFs that resulted in good electron mobility (µ
e = 8.66 × 10−3 cm2 · V−1 · s−1) under space charge limited current measurements. Importantly, balanced ambipolar charge-transport behaviour could be extracted for an IF series with symmetrical/unsymmetrical substitutions, in comparison to its π-contracted pentalene congener.
On the relativistic flocks over the unit sphere and the hyperboloid in a bonding force field
Authors: Ahn Hyunjin , Byeon Junhyeok , Ha Seung-Yeal , Yoon Jaeyoung
Published: January 2023

We study emergent collective dynamics for the relativistic Cucker–Smale (RCS) model in a bonding force field on an abstract Riemannian manifold. The abstract RCS model in a bonding force field contains forcing terms involved with geometric quantities, such as parallel transport, Riemannian metric tensor, and logarithm mapping on manifolds. We consider two explicit realizations of the RCS model on the Euclidean unit sphere and the hyperboloid and present refined emergent dynamics of the explicit RCS models and asymptotic behaviors. We also show that the explicit RCS models reduce to the relativistic Kuramoto-type models with a memory effect for a one-dimensional setting.
Three-sensor 3ω-2ω method for the simultaneous measurement of thermal conductivity and thermal boundary resistance in film-on-substrate heterostructures
Authors: Yang Guang , Cao Bing-yang
Published: January 2023

Solid heterostructures composed of substrates and epitaxial films are extensively used in advanced technologies, and their thermophysical properties fundamentally determine the performance, efficiency, and reliability of the corresponding devices. However, an experimental method that is truly appropriate for the thermophysical property measurement of solid heterostructures is still lacking. To this end, a three-sensor 3ω-2ω method is proposed, which can simultaneously measure the thermal conductivities of the film and the substrate, along with the film-substrate thermal boundary resistance (TBR) in a single solid heterostructure without any reference samples, showing broad applicability for miscellaneous heterostructures with film thickness ranging from 100 nm to 10 μm. In this method, three parallel metal sensors with unequal widths and distances conforming to guidelines for the three-sensor layout design are fabricated on the sample surface, in which the two outer sensors serve as heaters and the middle sensor as a detector. The respective 3ω signals of the two heaters and the 2ω signal of the detector are measured, and then the thermophysical properties of the sample are fitted within 3D finite element simulations. To verify this method, two typical wide bandgap semiconductor heterojunctions, i.e., GaN on SiC (#SiC) and GaN on Si (#Si) with ∼2.3 μm GaN epilayers, are measured. The thermal conductivity of the GaN film, the thermal conductivities of the SiC and Si substrates, and the GaN/substrate TBRs are derived, exhibiting good agreement with the literature. The proposed method will provide a comprehensive solution for the thermophysical property measurements of various solid heterostructures.
Shallow traps-induced ultra-long lifetime of metal halide perovskites probed with light-biased time-resolved microwave conductivity
Authors: Li Yanyan , Jia Zhenglin , Yang Yujie , Yao Fang , Liu Yong , Lin Qianqian
Published: January 2023

Metal halide perovskites have emerged as promising candidates for next-generation optoelectronics. However, the present understanding of their recombination processes and trap states within the devices are still limited, which is also inevitable in the state-of-the-art perovskite solar cells with multiple passivation strategies and various additives involved. Recent works have also demonstrated that metal cations incorporated perovskites could potentially reduce the non-radiative losses and improve the device performance to some extent. However, the underlying “doping” mechanism is not clear. In this work, we systematically investigated the trap-induced ultra-long carrier lifetime of the metal cation incorporated perovskites and found that some specific cations could extend the carrier lifetime up to ∼100 μs, which could be correlated with the formation of shallow trap states. In addition, such shallow trap-mediated charge dynamics could be effectively probed with light-biased time-resolved microwave conductivity technique, which provides additional information to conventional time-resolved photoluminescence.
Spatiotemporal characterization of evaporated atoms during electron beam melting additive manufacturing by advanced laser diagnostics
Authors: el Farsy Abderzak , Tighidet Essaid Chakib , Ballage Charles , Minea Tiberiu
Published: January 2023

Electron powder bed fusion (E-PBF) is an additive manufacturing technology used to produce parts layer-wise for advanced aerospace, biomedical, and other applications. Precise control over the energy transferred to the powder by the electron beam is key to further process improvements. Here, we used tunable diode laser absorption spectroscopy to characterize the evaporated titanium atoms above the molten area of a TA6V powder alloy, and, thus, the effects of the energy transferred to it by the electron beam. This unconventional diagnostic tool achieves analyses at very high temporal (<1 μs) and spatial (<100 μm) resolutions, thus, offering valuable information on the microsecond-scale dynamics of the micro-melting zone and the effectiveness of the electron beam spot at diameters as small as ∼200 μm. Our measurements highlighted sharp fluctuations during the evaporation process that were independent of the power and scan speed of the electron beam; instead, the molten pool surface itself seems to drive these fluctuations. Our analysis also documented the shape and density of the vapor plume, which was oriented perpendicular to the surface under common E-PBF conditions.
Effect of surface modification by Ar+ ion irradiation on thermal hysteresis of VO2
Authors: Nishikawa K. , Takakura S. , Nakatake M. , Yoshimura M. , Watanabe Y.
Published: January 2023

Vanadium dioxide (VO2) undergoes a metal–insulator phase transition at ∼70 °C. As this is a first-order phase transition, VO2 exhibits thermal hysteresis. The reflectivity and electrical resistivity of VO2 drastically change at insulator-to-metal (TIMT) and metal-to-insulator (TMIT) transition temperatures during heating and cooling, respectively. For smart glass and thermal memory applications employing VO2, the origin and control factor of thermal hysteresis must be investigated. Additional elemental doping and nano-structuring of VO2 affect the thermal hysteresis width. However, the factors determining TIMT and TMIT remain unclear. TIMT and TMIT can be modified by irradiating Ar+ on the surface of VO2 nanostructures with varying Ar+ irradiation doses (nAr+) at 1 keV. The temperature-dependent reflectivity against IR light is evaluated. For VO2, TIMT decreases with nAr+ = 3.9 × 1014 cm−2; TMIT increases with nAr+ > 3.9 × 1015 cm−2. Ar+ irradiation decreases the thermal hysteresis width. Because the expected penetration depth of Ar+ at 1 keV into the VO2 surface is <6 nm, the VO2 chemical state at the outermost surface is investigated using x-ray absorption spectroscopy with soft x-ray irradiation. The V L-edge peak energy decreases with increasing nAr+ . Ar+ irradiation reduces V only at the outermost surface state. TIMT is more sensitive than TMIT to the reduction of V. The reduction of only a small fraction at the surface affects the phase transition of the entire VO2. These results are beneficial for understanding the cause of thermal hysteresis width and improving the performance of devices using VO2.
A Practical Introduction to Martini 3 and its Application to Protein-Ligand Binding Simulations
Authors: Alessandri Riccardo , Thallmair Sebastian , Herrero Cristina Gil , Mera-Adasme Raúl , Marrink Siewert J. , Souza Paulo C. T.
Published: January 2023

Martini 3 is the new version of a widely used coarse-grained (CG) model that have been extensively parameterized to reproduce experimental and thermodynamic data. Based on a building-block approach, the new version shows a better coverage of the chemical space and more accurate predictions of interactions and molecular packing in general. Given these improvements, the Martini 3 model allows new applications such as studies involving protein–ligand interactions. In this chapter, a summary of the key elements of the new Martini version is presented, followed by an example of a practical application: a simulation of caffeine binding to the buried pocket of the adenosine A2A receptor, which is part of the GPCR family. Formulated as a hands-on tutorial, this chapter contains guidelines to build CG models of important systems, such as small drug-like molecules, transmembrane proteins, and lipid membranes. Finally, the last sections contain an outlook of possible future developments and notes describing useful information, limitations, and tips about Martini.
Simulating Transmembrane Proteins with the Coarse-Grained SIRAH Force Field: Tips and Tricks for Setting Up and Running in AMBER
Authors: Barrera Exequiel E. , Pantano Sergio
Published: January 2023

Coarse-grained (CG) molecular dynamics simulations of integral membrane proteins have gained wide popularity because they provide a cost-effective but still accurate description of the protein-membrane interactions as a whole and on the role of individual lipidic species. Therefore, they can provide biologically meaningful information at a resolution comparable to those accessible to experimental techniques. However, the simulation of membrane proteins remains a challenging task that requires specific expertise, as external pressures and solvation need to be carefully handled. CG simulations that lump several water molecules into one single supramolecular moiety may present further intricacies due to bulkier solvent representations or model-dependent compressibilities. This chapter provides a detailed protocol for setting up, running, and analyzing CG simulations of membrane proteins using the SIRAH force field for CG simulations within the AMBER package.
A Guide to Titratable Martini Simulations
Authors: Sami Selim , Grünewald Fabian , Souza Paulo C. T. , Marrink Siewert J.
Published: January 2023

The Martini force-field for molecular dynamics (MD) simulations is suitable for running MD simulations of complex bio(molecular) systems and nano-materials. Recently, titratable Martini was developed, which is an extension of the popular force-field that is suitable for running constant pH simulations within the Martini framework. In this chapter, the key concepts behind the titratable Martini model are summarized, followed by a tutorial style presentation of three application cases. These application cases demonstrate how to generate coordinates, run titration simulations, and analyze them with the help of the martini_sour package. Martini_sour is a dedicated Python suite for facilitating all aspects of titratable Martini simulations. Finally, a series of notes containing useful information, limitations, and tips are described in the last section.
Learning DeePMD-Kit: A Guide to Building Deep Potential Models
Authors: Liang Wenshuo , Zeng Jinzhe , York Darrin M. , Zhang Linfeng , Wang Han
Published: January 2023

A new direction has emerged in molecular simulations in recent years, where potential energy surfaces (PES) are constructed using machine learning (ML) methods. These ML models, combining the accuracy of quantum mechanical models and the efficiency of empirical atomic potential models, have been demonstrated by many studies to have extensive application prospects. This chapter introduces a recently developed ML model, Deep Potential (DP), and the corresponding package, DeePMD-kit. First, we present the basic theory of the DP method. Then, we show how to train and test a DP model for a gas-phase methane molecule using the DeePMD-kit package. Next, we introduce some recent progress on simulations of biomolecular processes by integrating the DeePMD-kit with the AMBER molecular simulation software suite. Finally, we provide a supplement on points that require further explanation.
Calculation of Relative Binding Free Energy for Mutations in Protein Complexes: The Alchemical Path
Authors: Feng Mei , Song Yi , Zhou Ruhong
Published: January 2023

Calculating the binding free energies, particularly the relative changes due to point mutations, for protein complexes has long been employed to complement experiments to explore roles and functions of specific residues on proteins during complex biological processes, such as protein-protein, ligand-receptor, and protein-DNA/RNA interactions. For instance, the free energy perturbation (FEP) method has been extensively used to estimate both the relative and absolute binding free energies of various protein complexes. In this chapter, we introduced some basic theoretical concepts of binding free energy calculations along with a detailed step-by-step guide for setting up, running, and analyzing FEP simulations in the context of popular NAMD and VMD software. The protocol comprised the preparation of the hybrid structure/topology and simulation setups required for both relative and absolute free energy calculations. Taking the sAPP–GABABR1a binary complex and the HLA-peptide-TCR tertiary complex as illustrative practical applications, the protocol however should be generally applicable to various biological complexes.
Index
Authors: Wang Yong , Zhou Ruhong
Published: January 2023

Biomolecular modeling and simulation are becoming increasingly crucial for understanding the microscopic biological world with high time and spatial recognition. A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules offers guidance for advanced multiscale modeling and machine learning-aided molecular simulations. The book provides reproducible, step-by-step instructions on the scripts and codes needed to complete the simulations. It offers readers tips, tricks, and troubleshooting advice for the reader's real-life challenges.

Topics in this book focus on the latest developments and:Provide an overview of current methods and techniquesServe as a tutorial and an in-depth historical record of the topicContain step-by-step instructions for the methods used in molecular modeling and simulation of biomolecules

A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules is a key resource for students and researchers in biology, biophysics, biochemistry, and computational chemistry.
How did you break that?
Authors: Cacioli Caterina , Vernillo Paola
Published: January 2023

Cross-linguistic research has brought extensive evidence on how languages differ in their categorization of actions and events, pointing out the differences in the semantic categories they establish, their boundaries and their degree of granularity with respect to the variety of events they refer to. Verbs describing breaking events vary in terms of generality or specificity of the action description (e.g., breaking or snapping a twig) or salience of specific semantic components characterising the event (e.g.,smashbeing associated with violent destruction) and the same event can be construed differently within the same language (e.g.,crack/break an egg). In this article we set out to explore the semantic boundaries of verbs describing breaking events within and between languages. We propose a new methodology combining corpora and a video ontology, using verb pairs generally regarded as translation equivalents in bilingual dictionaries. The study contributes to research on semantic categorization and verbs correspondences between Italian and English.
Photo-cross-linkable hyaluronic acid bioinks for bone and cartilage tissue engineering applications
Authors: Ghorbani Farnaz , Ghalandari Behafarid , Khajehmohammadi Mehran , Bakhtiary Negar , Tolabi Hamidreza , Sahranavard Melika , Fathi-Karkan Sonia , Nazar Vida , Hasan Niari Niar Shalaleh , Armoon Amirhosein , Ettelaei Maryam , Tavakoli Banizi Milad , Collins Maurice N.
Published: January 2023

Hyaluronic acid (HA) is of immense importance to biomaterials science and biomedical engineering. It is finding applications in diverse areas of bioengineering ranging from scaffolds for disease modelling to tissue culture for reconstruction. This review focuses on recent research on the role of HA as a photo-cross-linked bioink and its importance in combating bone and cartilage-related disease, injury and disorders. Photo chemical modifications and 3D fabrication technologies employed to produce HA-modified materials are analysed to provide a fundamental understanding of the structure–function-property relationships that influence printability, shape fidelity and biological performance both in-vitro and in-vivo. The article concludes with a future vision for HA-based bioinks and their deployment in light-based bioprinting technologies for bone and cartilage repair.
Tingible body macrophages arise from lymph node–resident precursors and uptake B cells by dendrites
Authors: Gurwicz Neta , Stoler-Barak Liat , Schwan Niklas , Bandyopadhyay Arnab , Meyer-Hermann Michael , Shulman Ziv
Published: January 2023

Antibody affinity maturation depends on the formation of germinal centers (GCs) in lymph nodes. This process generates a massive number of apoptotic B cells, which are removed by a specialized subset of phagocytes, known as tingible body macrophages (TBMs). Although defects in these cells are associated with pathological conditions, the identity of their precursors and the dynamics of dying GC B cell disposal remained unknown. Here, we demonstrate that TBMs originate from pre-existing lymph node–resident precursors that enter the lymph node follicles in a GC-dependent manner. Intravital imaging shows that TBMs are stationary cells that selectively phagocytose GC B cells via highly dynamic protrusions and accommodate the final stages of B cell apoptosis. Cell-specific depletion and chimeric mouse models revealed that GC B cells drive TBM formation from bone marrow–derived precursors stationed within lymphoid organs prior to the immune challenge. Understanding TBM dynamics and function may explain the emergence of various antibody-mediated autoimmune conditions.
A review of Ga2O3 deep-ultraviolet metal–semiconductor Schottky photodiodes
Authors: Liu Zeng , Tang Weihua
Published: January 2023

Deep-ultraviolet (DUV) photodetectors are fundamental building blocks in many solid-state DUV optoelectronics, and their success relies on continuous innovations in semiconductor materials and the physics of device structures. Overcoming the technological obstacles in narrow-bandgap silicon-based optoelectronics (photodetectors and photonics), the wide-bandgap semiconductor attracted much attention when used in a DUV photodetector, among which gallium oxide is a typical representative material benefiting from its promising physical and chemical properties in nature, especially for its energy bandgap around 4.5–5.2 eV for its five phases (α, β, γ, ϵ, and δ). It responds to DUV light irradiation without the need to adjust the component in compounds and/or add external optical instruments, as with some compound semiconductors (Al
x
Ga1−x
N, Mg
x
Zn1−x
O, etc.) According to literature reports on Ga2O3-based photodetectors, the device morphology includes a metal–semiconductor–metal photodetector, homojunction or heterojunction photodetector, phototransistor, and Schottky photodiode. Notably, the Schottky photodiode with a rectified Schottky junction has the advantages of easy fabrication, fast photoresponse, less high-temperature diffusion, low dark current, high detectivity, and self-powered operation; however, its weaknesses include its thin depletion layer and low barrier at the metal–semiconductor interface. Therefore, in this concise literature review article, the recent progress of Ga2O3-based Schottky photodiodes is discussed in order to show some suggestions on the choice of Schottky metal, interfacial barrier modulation, space electric field adjustment, energy band engineering, and photodetection performance improvement, with the aim of promoting the further development of DUV photodetection in the near future.
Non-uniform superlattice magnetic tunnel junctions
Authors: Chakraborti Sabarna , Sharma Abhishek
Published: January 2023

We propose a new class of non-uniform superlattice magnetic tunnel junctions (Nu-SLTJs) with the linear, Gaussian, Lorentzian, and Pöschl–Teller width and height based profiles manifesting a sizable enhancement in the TMR (≈104 − 106%) with a significant suppression in the switching bias (≈9 folds) owing to the physics of broad-band spin filtering. By exploring the negative differential resistance region in the current–voltage characteristics of the various Nu-SLTJs, we predict the Nu-SLTJs offer fastest spin transfer torque switching in the order of a few hundred picoseconds. We self-consistently employ the atomistic non-equilibrium Green’s function formalism coupled with the Landau–Lifshitz–Gilbert–Slonczewski equation to evaluate the device performance of the various Nu-SLTJs. We also present the design of minimal three-barrier Nu-SLTJs having significant TMR (≈104%) and large spin current for the ease of device fabrication. We hope that the class of Nu-SLTJs proposed in this work may lay the bedrock to embark on the exhilarating voyage of exploring various non-uniform superlattices for the next generation of spintronic devices.
Bright, small sizes and hydro-dispersive NIR persistent luminescence nanoparticles modified with Si and amino groups for enhanced bioimaging
Authors: Fu Jing , Lv Qi-Yan , Li Yan-Shuai , Song Xiaojie , Zhu Qi , Ren Xueling , Cui Hui-Fang
Published: January 2023

Near-infrared (NIR) persistent luminescence nanoparticles (PLNPs) with high brightness, small sizes, good hydro-dispersivity, and intrinsic surface-functional groups are desirable in biological applications. In this work, Cr3+-doped zinc gallogermanates Zn1+x
Ga2−2x
Ge
x
O4:Cr (ZGGC) PLNPs were hydrothermally synthesized via 3-aminopropyltriethoxysilane (APTES) as an additive, or APTES and cetyltrimethylammonium bromide (CTAB) as two co-additives. Addition of APTES not only dramatically enhances the 696 nm NIR luminescence intensity, but also obviously decreases the particle size and introduces amino groups. In particular, the x = 0.1 series ZGGC (ZGGC0.1) with the addition of n moles equivalent APTES (ZGGC0.1-nA) had smaller particle sizes than the x = 0.2 counterpart (ZGGC0.2-nA). The NIR afterglow intensities increased with the APTES introduction. The ZGGC0.2-2.5A sample (also named as ZGGC, Si, -NH2) exhibited maximum luminescence intensities both in solid and aqueous states. With APTES, Si atom is doped and –NH2 groups are modified, the trap depth and density become larger, and the afterglow intensities and decay time are significantly enhanced. More notably, co-addition of CTAB (ZGGC0.2-2.5A-C) (also named as ZGGC, Si, −NH2’) further enhances hydro-dispersivity and luminescence intensity, decreases particle sizes, and results in more prominent amino groups. The trap density is drastically higher than that without CTAB (i.e. ZGGC0.2-2.5A). Change of Cr3+ microenvironment in the crystal and more defects introduction contribute to the enhanced brightness. As expected, the ZGGC,Si,-NH2’ PLNPs possess excellent biocompatibility, deep tissue penetration and distinguished bioimaging properties, and rechargeability with orange LED light. The ZGGC,Si,-NH2’ PLNPs should provide to be an excellent nanomaterial for various functionalization and bioimaging applications.
Resistive switching mechanism of MoS2 based atomristor
Authors: Li Xiao-Dong , Wang Bai-Qian , Chen Nian-Ke , Li Xian-Bin
Published: January 2023

The non-volatile resistive switching process of a MoS2 based atomristor with a vertical structure is investigated by first-principles calculations. It is found that the monolayer MoS2 with S vacancy defects (Vs) could maintain an insulation characteristic and a high resistance state (HRS) is also remained. As an electrode metal atom adsorbed on MoS2 monolayer, the semi-conductive filament is formed with the assistance of Vs. Under this condition the atomristor presents a low resistance state (LRS). The ON state current of this semi-filament is increased close to two orders than that of without filament (HRS). The energy barrier for an Au-atom to penetrate the monolayer MoS2 via Vs is as high as 6.991 eV. When it comes to double S vacancy (Vs2), the energy barrier is still amounted to 3.554 eV, which manifests the bridge-like full conductive filaments cannot form in monolayer MoS2 based atomristor. The investigation here promotes the atomistic understanding of the resistive switching properties about the monolayer MoS2 based memristor. The physics behind should also work in atomristors based on other monolayer transitional metal dichalcogenides, like WeSe2 and MoTe2. The investigation here will promote the comprehension of these devices at atomic scale and be a reference for device design or optimization.
Core integrated simulations for the Divertor Tokamak Test facility scenarios towards consistent core-pedestal-SOL modelling
Authors: Casiraghi I , Mantica P , Ambrosino R , Aucone L , Baiocchi B , Balbinot L , Barberis T , Castaldo A , Cavedon M , Frassinetti L , Innocente P , Koechl F , Nowak S , Agostinetti P , Ceccuzzi S , Figini L , Granucci G , Vincenzi P
Published: January 2023

Deuterium plasma discharges of the Divertor Tokamak Test facility (DTT) in different operational scenarios have been predicted by a comprehensive first-principle based integrated modelling activity using state-of-art quasi-linear transport models. The results of this work refer to the updated DTT configuration, which includes a device size optimisation (enlargement to

R
0

=

2.19

 m and a = 0.70 m) and upgrades in the heating systems. The focus of this paper is on the core modelling, but special attention was paid to the consistency with the scrape-off layer parameters required to achieve divertor plasma detachment. The compatibility of these physics-based predicted scenarios with the electromagnetic coil system capabilities was then verified. In addition, first estimates of DTT sawteeth and of DTT edge localised modes were achieved.
Resonant printing flexible piezoresistive pressure sensor with spherical microstructures
Authors: Yu Zhiheng , Hu Guohong , Chen Jian , Huang Fengli , Zhao Yun , Feng Jijun
Published: January 2023

Flexible pressure sensors have attracted much attention in academia owing to their wide-ranging applications in wearable electronics, medical electronics and digital health. However, practical engineering applications have been restricted because of limitations in efficiency, manufacturing costs and sensitivity. In this work, we propose an innovative method for high-efficiency printing of microstructures that replaces traditional inverted mold methods. We developed a high-sensitivity flexible piezoresistive pressure (FPP) sensor with a high manufacturing efficiency and low manufacturing cost. The sensor was encapsulated by connecting a polydimethylsiloxane film with microstructures prepared using the sandpaper-molding method, and then integrated with an interdigital electrode and spherical micro-structures fabricated via resonant printing. In this way, the manufacturing process was simplified by breaking it down into two steps. The performance of the sensor was assessed by conducting experiments under different pressure regimes. The results demonstrated ultra-high sensitivity (0.0058–0.024 kPa−1) and a wide pressure detection range (1–100 kPa), spanning the entire range of pressure monitoring typically observed for vital and health signals. The response time of the sensor was less than 72 ms. Furthermore, the performance of the fabricated sensor was highly stable after 1000 bending cycle. The potential applications of the FPP sensor are discussed in area such as the human body and mouse.
Constraining study of Rastall parameter on charged anisotropic compact star model
Authors: Ashraf Asifa , Shahzad M R , Zhang Zhiyue , Güdekli Ertan , Jamal M Farooq
Published: January 2023

The current study discusses the charge anisotropic stellar structures in Rastall theory. For this study, the Karmarkar condition is considered to develop the embedded solutions of compact stars. To complete this analysis, the spherically symmetric spacetime is taken, and solve the resulting Rastall field equations by constraining different values of the Rastall parameter, i.e., ξ = −0.03, ξ = −0.06, and ξ = −0.09 into account. Further, we choose a well-known interesting form of g

rr
metric component as

e

λ
(
r
)

=
1
+

cr

2

1
+

ar

2

n

1
+

br

2

2

. We explore the properties of compact star models like Vela X-1, under the effect of different positive values of n, i.e., 1.8 ≤ n < 7, with n ≠ 2, 4, 6. It is noted that some results are not satisfied for n ≥ 6.6. We show that the parameters n (appearing due to the g

rr
) and Rastall parameter ξ play an important role in determining the thermodynamical behavior and stability of our model. The detailed analysis of the physical parameters like pressure components, energy density, charge density, and stability features including adiabatic index has been provided with graphical and numerical investigations. It is important to mention here that our obtained solutions are physically viable and well-stable.
A coupled quantum-molecular mechanics approach for performance analysis of defective Silicon based photovoltaic solar cells
Authors: SDVSS Varma Siruvuri , Mangipudi K R , Budarapu P R
Published: January 2023

Although, molecular mechanics (MM) based approaches are capable of simulating the dynamic charge motion of atoms over time scales up to femto-seconds, the accuracy is an issue. As a result, quantum-mechanics (QM) based approaches are a choice to predict accurate dynamic motion of atomic charges. However, computational cost of QM simulations is significantly higher than that of MM simulations. In this study, a computationally efficient coupled QM/MM model is developed by combining the QM and MM approaches, enabling simulation of larger domains with accurate estimates. The proposed methodology is implemented with the help of QMMM package available in large-scale atomic/molecular massively parallel simulator (LAMMPS), to investigate the dynamic charge motion in the presence of cracks in Silicon. A Silicon domain of dimensions 48.87 Å × 48.87 Å × 5.43 Å is considered in the simulations. Furthermore, a small domain around the crack tip, with dimensions 4 Å × 4 Å is identified for carrying out QM analysis and denoted as embedded region (ER). Simulations are performed considering four different cases: (i) pristine Silicon, (ii) Silicon with an initial edge crack, (iii) pristine Silicon with Graphene deposition, and (iv) Graphene deposited Silicon containing an initial edge crack. In the coupled model, first, for the given load step, considering the minimum energy criteria molecular dynamics simulations are performed over the entire domain. This is followed by QM simulations over an identified ER based on first principle studies using the plane wave density functional theory. The latest atom positions from the QM simulations are updated in the MM domain before proceeding to the next load step. The electrical performance of Silicon solar cells is studied by estimating the effective Bader charge and total electric power. The effective Bader charge for atoms in QM domain is observed to be significantly higher indicating charge accumulation around the crack tip. This is further evidenced through the total electric power estimations, where pristine Silicon with Graphene deposition is observed to possess the highest power followed by cases iv, ii and i.
Problem on piecewise Caputo-Fabrizio fractional delay differential equation under anti-periodic boundary conditions
Authors: Filali D , Ali Arshad , Ali Zeeshan , Akram M , Dilshad M , Agarwal Praveen
Published: January 2023

This manuscript considers a class of piecewise differential equations (DEs) modeled with the Caputo-Fabrizio differential operator. The proposed problem involves a proportional delay term and is equipped with anti-periodic boundary conditions. The piecewise derivative can be applied to model many complex nature real-world problems that show a multi-step behavior. The existence theory and Hyer-Ulam (HU) stability results are studied for the proposed problem via fixed point techniques such as Banach contraction theorem, Schauder’s fixed point theorem and Arzelá Ascoli theorem. A numerical problem is presented as an example to see the validity and effectiveness of the applied concept.