bluuebunny/crossref_metadata_2025 huggingface dataset:
The depositional environment of the Koeris Formation in the Aggeneys-Gamsberg ore district, South Africa
Authors: Höhn S. , Frimmel H.E. , Will T. , Brodtmann N. , Price W.
Published: August 2022

The Koeris Formation in the Mesoproterozoic Aggeneys-Gamsberg ore district (South Africa) is located in the hanging wall of an unconformity, only metres above the giant Gamsberg and Big Syncline Pb-Zn ore deposits and potentially contains critical information on the metallogenesis and its geodynamic setting. We, therefore, conducted geochemical analyses of amphibolite and metasedimentary rocks of this formation in the core of the Gamsberg fold, the results of which shed new light on the plate tectonic processes after deposition of the sedimentary exhalative ore. Major elements previously used for the characterisation of the amphibolite and the discrimination of the plate tectonic setting of its protolith had been mobilised during retrograde metamorphic overprint and are thus of little tectonic significance. More informative are certain trace elements: The amphibolite shows a strong depletion in Nb, Ta and P, typical of subduction-related magmatism, whereas exceptionally strong enrichment in mobile elements like Rb and Ba indicate the participation of continental material (crust/sediment) in the enrichment of the mantle wedge. This is in perfect agreement with existing U-Pb age data, which attest formation of the mafic metavolcanic rocks of the Koeris Formation at the very end of the Okiepian orogenesis (1 210 to 1 180 Ma), when subduction was terminated. Generally, very high Zn and Pb contents speak for metasomatic interaction of the Koeris Formation with the Zn-and Pb-rich Gamsberg deposit prior to peak metamorphism during the Klondikean orogeny (1 040 to 1 020 Ma). The fact that especially the immobile trace elements (e.g. Nb, Ta) in all metasedimentary rocks mirror the chemical characteristics of the metavolcanic rocks indicates local amphibolite detritus as a main source of the sediments.

We conclude that the metamorphic volcano-sedimentary sequence of the Koeris Formation is not, as previously assumed, the product of a large back-arc basin but was deposited in response to tectonic uplift in a small-scale intra- or inter-montane basin at the very end of the Okiepian orogeny. The thick amphibolite layers concentrated within this topographic depression may have played a crucial role in the conservation of the underlying ore. Therefore, the occurrence of the Koeris Formation may indicate favorable locations for further exploration.
Rathke’s cleft cysts: A single-center case series
Authors: Sharifi Guive , Amin Arsalan , Lotfinia Mahmoud , Hallajnejad Mohammad , Davoudi Zahra , Dilmaghani Nader Akbari , Mirghaed Omidvar Rezaei
Published: August 2022

Background:

Rathke’s cleft cysts (RCCs) are common benign sellar or suprasellar lesions. The aim of this study is to report our experience on the management of 27 RCC cases.

Methods:

We retrospectively analyzed a series of 27 patients with symptomatic RCC who were referred to our department between January 2016 and January 2020. Data regarding patients’ demographics, clinical evaluations, laboratory and neuroimaging findings, pathologic records, surgical treatment, and complications were extracted from our electronic database. All patients underwent RCC removal through a direct endoscopic endonasal transsphenoidal (EETS) approach, except for two cases.

Results:

Data of 27 patients (3 men and 24 women; mean age: 38 years) with symptomatic RCC were reviewed. The most common presenting symptom was headache, occurring in 20 (74.0%) patients. In 16 (59.2%) cases, the tumor was primarily located in the sella turcica. Nine (33.3%) cases exhibited a secondary suprasellar extension.

Conclusion:

Our experience with RCC patients showed that EETS is a safe method of treatment, with minimal recurrence.
In-hospital mortality rates, complication rates, length of stay, and total costs of >14,000 chronic subdural hematomas treated in the U.S. between 2016 and 2020: Query of the premier health-care database
Authors: Hendrix Philipp , Goren Oded , Dalal Shamsher , Kanmounye Ulrick Sidney , Weiner Gregory M. , Schirmer Clemens M. , Melamed Itay
Published: August 2022

Background:

With the drastically aging population in the U.S., chronic subdural hematomas (cSDHs) are projected to represent the most common neurosurgical diagnosis requiring treatment within the next two decades. There is lack of contemporary outcome data in patients treated for nontraumatic and nonacute subdural hematoma. We aim to portray current mortality rates, complication rates, length of stay, and costs associated with inpatient cSDH care.

Methods:

The Premier Health-care Database, Premier Inc., Charlotte/NC was queried for encounters October 2016–December 2020 with the ICD-10 diagnoses of nontraumatic nonacute subdural hematoma as the principal diagnosis among patients age ≥40 years. Per database in-hospital mortality is defined as mortality in an inpatient who is not discharged. Complications represent medical conditions not present on admission that affects mortality, length of stay, and costs within the database.

Results:

The query identified 14,136 inpatient encounters. Between October 2016 and December 2020, in-hospital mortality rates averaged 10.9% in the medical group (MG) and 3.6% in the surgical group (SG) (P < 0.001). Complication rates averaged between 8.9 % in the MG and 19.9% in the SG (P < 0.001). LOS averaged 3.0 days in the MG and 5.7 days in the SG (P < 0.001). Total costs averaged $ 10,233 in the MG and $ 26,658 in the SG.

Conclusion:

The standardized outcomes presented represent an objective benchmark of contemporary cSDH treatment outcomes in the U.S. With the projected substantial increase of cSDH cases within the next decades, new treatment strategies such as middle meningeal embolization need to be explored and outperform current outcome metrics.
THE ROLE OF RESILIENCE IN PREVENTING PROCRASTINATION OF STUDENTS IN THE CONDITIONS OF MASTERING A FOREIGN LANGUAGE: UKRAINIAN-POLISH-SLOVAK EXPERIENCE
Authors: Handzilevska Halyna , Kostiuchyk Valentyn , Hundarenko Olena , Lelakova Eva
Published: August 2022

The article focuses on the peculiarities of procrastination based on resilience of the Ukrainian students while studying English, as well as of Ukrainians studying abroad (Slovakia, Poland) or of those forced to leave Ukraine due to russian aggression and being obliged to learn a foreign language (Slovak and Polish). The relevance of the study of procrastination inside both groups is evidenced by the results of an empirical study that demonstrates an advantage of high and medium levels of overall procrastination. The constructive role of resilience in measuring procrastination of the respondents of the first group has been statistically confirmed, and the dependence of resilience indicators of the respondents of the second group on individual scales of procrastination has been revealed. The emphasis is placed on the importance of developing resilience in order to prevent procrastination of the English-speaking students and on elaboration of a flexible response to the changed situation, as well as communicative control of the respondents studying Slovak and Polish languages.
THE MAIN ASPECTS OF THE TRAINING PROGRAM “INCREASING METACOGNITIVE MONITORING ACCURACY OF UNIVERSITY STUDENTS’ LEARNING ACTIVITIES BY MEANS OF EMOTIONAL INTELLIGENCE”
Authors: Pasichnyk Ihor , Avhustiuk Mariia
Published: August 2022

The article substantiates main characteristics and content of the training program for increasing metacognitive monitoring accuracy of university students’ learning activities by means of emotional intelligence. The tasks of the training program are aimed at forming the skills of perceiving emotions accurately, using emotions to facilitate thoughts, understanding emotions, and managing emotions; imparting students’ acknowledgement about the specifics of metacognitive monitoring accuracy of university learning activities; development of reflexivity, internal learning motivation, metacognitive awareness; students’ awareness of the characteristic features of their own processes of understanding, evaluating and reproducing information; formation of the skills of comprehension and analysis of tasks, understanding of the specifics of the tasks performed. The tasks of the stages of the developed training program, which consisted of seven blocks, are outlined: introduction, formation of the ability to perceive emotions, formation of the ability to use emotions to facilitate thoughts, formation of the ability to understand and analyze emotions, formation of the ability to manage emotions, formation of reflexivity and metacognitive awareness, as well as formation of skills for metacognitive monitoring accuracy of university students’ learning activities. The proposed training program will help students to perceive, evaluate and express emotions and related needs of physical and mental state and appearance; use emotions to increase efficiency of thinking and activities; understand and analyze emotional information; consciously manage emotions for personal growth and improvement of interpersonal relationships; flexibly approach the setting of the learning goals, monitor and control one’s own cognitive activity, use independent planning during learning. Moreover, the article describes the results of the testing of the training program. A strong evidence of its efficiency and effectiveness is the absence of statistically significant differences in the control group, as well as positive shifts in students’ implementation of more accurate metacognitive judgments while performing the tasks of the experiment. A promising direction of research of emotional intelligence is the study of the peculiarities of its influence on metacognitive monitoring accuracy of the learning activities in students of higher education.
THE ROLE OF SELF-CARE IN THE DEVELOPMENT OF EMPATHY OF FUTURE PSYCHOLOGISTS
Authors: Matlasevych Oksana , Kolodiazhna Iryna
Published: August 2022

The article is devoted to the problem of empathy and its development in future psychologists. It is noted that empathy, as the ability to understand the inner world of another person, and sympathize with him or her, is one of the most important professional qualities for psychologists and one of the factors of the success of their professional activity. However, an excessive empathic concern may be a risk factor for burnout. It was found that psychologists can use 5 forms of empathic response in their work: understanding, challenge, research, assumption, and interpretation. These forms of response require the use of cognitive thinking processes and are more like a skill that can be developed and trained. At the same time, the cognitive costs of empathy may force future psychologists to avoid it. As a result of the conducted empirical research, it was noticed that empathy is underdeveloped in future psychologists. It was found that 10.5% of final year students have a very low level of empathy, 36.8% have an undervalued level, 52.6% have an average level of empathy, and no student was found with a high level of empathy. The empathy scores of the final year students are lower compared to the 3rd and 2nd year students, which can be explained by the increased level of personal stress and anxiety of the graduates before their further life and professional trajectory. It was also found out that besides personal stress, the ability of empathic response is impaired due to the frequent sleep deprivation traced in students. Based on the theoretical analysis, it is substantiated that for the development of healthy empathy of future psychologists, which would not further lead to sensory overload and emotional exhaustion, self-care skills that are formed on the basis of self-awareness, mindfulness and self-reflection should become extremely important. These require vulnerability, which can cause feelings of insecurity and even shame. But it is vital for psychologists to recognize that their mistakes and failures are not special; or different from what they see in others when they show empathy and sympathy. Everyone experiences pain, loneliness, despair, and inadequacy, but only by sharing this as part of a shared humanity we can understand that we are not alone. The driving force behind the cultivation of empathy is the desire to develop empathy and the belief in the possibilities of its development.
THE ROLE OF INTUITION IN THE STRUCTURE OF SELF-REGULATION IN CONDITIONS OF UNCERTAINTY
Authors: Tymoshchuk Yelyzaveta , Bruiaka Ivanna , Liubomyrskyi Vadym
Published: August 2022

The article updates the issues of research on the topic of intuition, emotional intelligence and self-regulation in the context of decision-making under conditions of uncertainty, focusing on the limitations of modern scientific assets on this topic, which to a greater extent reflect the nature of the confrontation between rational and intuitive approaches. Instead, this article presents a view of the modern world оf BANI, which requires a modern man to be flexible and have a developed ability to adapt. The article reflects the empirical results that demonstrate the ambivalent nature of the manifestation of indicators of the intuitive-rational approach, emphasizing the urgent need for further development of modern research with the involvement of a wider sample, and changing the conditions of the experiment. Moreover, this paper describes theoretical components of the decision-making process, which demonstrate the presence of stress and uncertainty in the process of making even everyday decisions. The concept of subjective and objective uncertainty is revealed and their possible influence on our life and the decision-making process itself is highlighted. The characteristic influence of uncertainty on the self-regulation of the individual from the point of view of a modern war is also described. The absence of a modern conceptual apparatus that could clearly outline the concept of intuition and processes that can be called intuitive is emphasized. The results of the research of modern scientific schools demonstrate the tendency of individuals to an intuitive approach when making decisions in natural conditions. Theoretical assets demonstrating the connection between intuition, affective states and emotions, which reflect the main principles of information distortion in the decision-making process, are also highlighted.
Filipinler’de İslami Eğitim ve Medrese Okullarının Gelişimi
Authors: SAMID Amina
Published: August 2022

Bu çalışma, Filipinler'deki İslami eğitimin tarihini, gelişmelerini ve mevcut durumunu incelemeyi amaçlamaktadır. Filipinler'de İslami eğitimin yönetimi ve müfredatı bu çalışmanın odak noktasıdır. Bu çalışmada araştırmacı tarafından bir yaklaşım olarak içerik analizi kullanılmıştır. Belge-Doküman analizi, makaleler, dergiler ve yayınlanmış araştırmalar gibi ilgili çalışmalardan toplanmış ve analiz edilmiştir (referans alınarak derlenmiştir.). Bu çalışmalardan (referanslardan) yola çıkılarak mevcut durum değerlendirilmiştir. Araştırmanın bulguları, Hristiyan çoğunluklu ülkelerde Müslüman kimliğinin oluşumunda ve korunmasında İslami eğitimin rolüne ilişkin tartışmalarla ilişkilendirilecektir. Bulgular ayrıca Filipinler’deki devam eden medrese eğitiminin gelişimi, reformu ve eğitim içeriği hakkında bilgi verecektir. Bulgulara göre, Batı sömürge yönetimine maruz kalan diğer Müslüman azınlık topluluklarında olduğu gibi, İslami eğitim, bir dizi sömürge ve sömürge sonrası ulus tarafından siyasi manevralara maruz kalmıştır. Filipinler'de İslami eğitim, Müslümanları batı zihniyetine entegre etmeye yönelik sömürgeci ve sömürge sonrası girişimlere karşı direnişin bir anlatısı olmuştur. Filipinler'de İslami eğitimin önemini anlamak, Filipinler'deki Müslümanların dini mesuliyetlerini etkin bir şekilde yerine getirmek için ihtiyaç duydukları bütünsel ve entegre bir eğitim sistemi sunmanın gerekli bir bileşenidir.
Application of FIFA 11+ Kids: Method to minimize sports injuries in youth football
Authors: Anam Khoiril , Nurrachmad Limpad , Setiowati Anies , Indardi Nanang , Yuwono  , Irawan Fajar Awang , Gulsirirat Preeyaporn , Susanto Nugroho , Pranoto Nuridin Widya
Published: August 2022

Football is one of the sports with the highest risk of injury, with injuries to children around 3% per year with serious injuries occurring at only 0.69% per year. The objective of the study is to investigate the application of FIFA 11+ Kids in minimizing sports injuries in youth football through enhancement components of physical condition, namely, leg muscle power and muscle flexibility. This study is an quasi-experimental research by using a pre-test - post-test control group design. The sample in this study are 20 people, divided into control and treatment groups. In this study, the sample is determined using a purposive sampling technique, with the following inclusion criteria: 1) male, 2) 11-12 years old, 3) practicing football regularly, 3) willing to be a research sample. In contrast, the criteria exclusion is experienced injured and unwilling to be a research sample. The distribution of control and treatment groups using matching subject ABBA technique. Instruments used in this research are the standing broad jump test to measure leg muscle power and sit and reach test to measure muscle flexibility. The data analysis is a t-test regression analysis with a level of 5% significance. This study found that the application of FIFA 11+ Kids can be used as a method to minimize sports injuries in youth football. The limitation of this study is that the sample is limited to only 20 children. This research is important because it contributes to the science of football coaching in terms of preventing injuries to children. Future research is expected to thoroughly examine the components of other physical conditions related to injury prevention, and use a larger sample from various age groups of soccer school students.
Conjugated Porphyrin Tapes as Quantum Mediators for Vanadyl Qubits
Authors: Pozo Iago , Lombardi Federico , Alexandropoulos Dimitris , Kong Fanmiao , Deng Jie-Ren , Horton Peter , Coles Simon , Myers William , Bogani Lapo , Anderson Harry
Published: August 2022

Vanadium(IV) magnetic centers are prime candidates as molecular quantum information units. One of the longstanding problems is to obtain an extendable scaffold that transmits the magnetic interaction to a degree usable for quantum processing, and allows upscaling to multiple centers, while preserving a sufficiently long coherence time. Here, we show that fused porphyrins allow tailored scaffolding of vanadyl quantum units, with an almost flat conjugated π-system that offers substantial advantages for communication between vanadyl ions, leading to the long spin-lattice (T1 = 30 ms) and coherence (Tm = 5.5 µs) times. The antiferromagnetic exchange coupling in these vanadyl dimers (J = 1 GHz) is stronger than the hyperfine interaction, resulting in complex EPR spectra in which both unpaired electrons couple equally to both I = 7/2 51V nuclei. Isolation of the syn- and anti-isomers, with vanadyls on the same or opposite sides of the con-jugated channel, showcases the sensitivity of quantum units to different configurational environments, and offers a way to tune the inter-action in poly-porphyrin systems by controlling the stereochemistry.
Evidence for multiple binding modes in the initial contact between SARS-CoV-2 spike S1 protein and cell surface glycans
Authors: Parafioriti Michela , Ni Minghong , Petitou Maurice , Mycroft-West Courtney J. , Rudd Timothy R. , Gandhi Neha S. , Ferro Vito , Turnbull Jeremy E. , Lima Marcelo A. , Skidmore Mark A. , Fernig David G. , Yates Edwin A. , Bisio Antonella , Guerrini Marco , Elli Stefano
Published: August 2022

Infection of host cells by SARS-CoV-2 begins with recognition by the virus S (spike) protein of cell surface heparan sulfate (HS), tethering the virus to the extracellular matrix environment, and causing the subunit S1-RBD to undergo a conformational change into the ‘open’ conformation. These two events promote the binding of S1-RBD to the angiotensin converting enzyme 2 (ACE2) receptor, a preliminary step toward viral-cell membrane fusion. Combining ligand-based NMR spectroscopy with molecular dynamics, oligosaccharide analogues were used to explore the interactions between S1-RBD of SARS CoV-2 and HS, revealing several low-specificity binding modes and previously unidentified potential sites for the binding of extended HS polysaccharide chains. The evidence for multiple binding modes also suggest that highly specific inhibitors will not be optimal against protein S but, rather, diverse HS-based structures, characterized by high affinity and including multi-valent compounds, may be required.
Solution-Phase Synthesis of the Chalcogenide Perovskite Barium Zirconium Sulfide as Colloidal Nanomaterials
Authors: Zilevu Daniel , Parks Omri , Creutz Sidney
Published: August 2022

Chalcogenide perovskites such as BaZrS3 have promising optoelectronic properties. Methods to produce these materials at low temperatures, especially in the solution phase, are currently scarce. We describe a solution-phase synthesis of colloidal nanoparticles of BaZrS3 using reactive metal amide precursors. The nanomaterials are crystallographically and spectroscopically characterized.
Direct Observation of Dynamic Lithium Diffusion Behaviour in Nickel-Rich, LiNi0.8Mn0.1Co0.1O2 (NMC811) Cathodes using Operando Muon Spectroscopy
Authors: McClelland Innes , Booth Samuel G. , Anthonisamy Nirmalesh N. , Middlemiss Laurence A. , Pérez Gabriel E. , Cussen Edmund J. , Baker Peter J. , Cussen Serena A.
Published: August 2022

Ni-rich layered oxide cathode materials such as LiNi0.8Mn0.1Co0.1O2 (NMC811) are widely tipped as the next generation cathodes for lithium-ion batteries. The NMC class offer a high capacity but suffer an irreversible first cycle capacity loss, a result of slow Li+ diffusion kinetics at low state of charge. Understanding the origin of these kinetic hindrances to Li+ mobility inside the cathode is vital to negate the first cycle capacity loss in future materials design. Here, we report on the development of operando muon spectroscopy (μSR) to probe the Å-length scale Li+ ion diffusion in NMC811 during its first cycle, and how this can be compared to electrochemical impedance spectroscopy (EIS) and galvanostatic intermittent titration technique (GITT). Volume-averaged muon implantation enables measurements which are largely unaffected by interface/surface effects, thus providing a specific characterisation of the fundamental bulk properties to complement the surface dominated electrochemical methods. First cycle measurements show that the bulk Li+ mobility is less affected than the surface Li+ mobility at depth of discharge, indicating that sluggish surface diffusion is the likely cause of first cycle irreversible capacity loss. Additionally, we demonstrate that trends in the nuclear field distribution width of the implanted muons during cycling correlate with those seen in differential capacity, suggesting the sensitivity of this μSR parameter to the transition metal (TM) redox and TM-O bond length changes.
Design of supramolecular hybrid nanomaterials comprising peptide-based supramolecular nanofibers and in situ generated DNA nanoflowers through rolling circle amplification
Authors: Sugiura Shintaro , Shintani Yuki , Mori Daisuke , Higashi Sayuri L. , Shibata Aya , Kitamura Yoshiaki , Kawano Shin-ichiro , Hirosawa Koichiro M. , Suzuki Kenichi G.N. , Ikeda Masato
Published: August 2022

The artificial construction of multicomponent supramolecular materials comprising plural supramolecular architectures that are assembled orthogonally from their constituent molecules has attracted growing attention. Here, we describe the design and development of multicomponent supramolecular materials by combining peptide-based self-assembled fibrous nanostructures with globular DNA nanoflowers constructed by the rolling circle amplification reaction. The orthogonally constructed architectures were dissected by fluorescence imaging using the selective fluorescence staining procedures adapted to this study. The present, unique hybrid materials developed by taking advantage of each supramolecular architecture based on their peptide and DNA functions may offer distinct opportunities to explore their bioapplications as a soft matrix.
Recent Advances in Modeling of Perovskite Solar Cells Using SCAPS-1D: Effect of Absorber and ETM Thickness
Authors: Danladi Eli , Dogo Douglas Saviour , Udeh Samuel Michael , Uloko Felix Omachoko , Salawu AbdulAzeez Omeiza
Published: August 2022

With the massive breakthrough recorded in the power conversion efficiency (PCE) of perovskite solar cells (PSCs) from 3.8 % to > 25 %, PSCs have attracted considerable attention in both the academia and industries. However, some challenges remain as barrier in realizing its deployment. To develop a highly efficient PSCs as well as environmentally benign device, simulation and optimization of such devices is desirable. Its impractical as well as wastage of time and money to design a solar cell without simulation works. It minimizes not only the risk, time and money rather analyzes layers’ properties and role to optimize the solar cell to best performance. Numerical modeling to describe PV thin layer devices is a convenient tool to better understand the basic factors limiting the electrical parameters of the solar cells and to increase their performance. In this review article, we focused on the recent advances in modelling and optimization of PSCs using SCAPS-1D with emphasis on absorber and electron transport medium (ETM) thickness.
Comparison of Anatase and Rutile for Photocatalytic Application: the Short Review
Authors: Morgunov Volodymyr , Lytovchenko Serhii , Chyshkala Volodymyr , Riabchykov Dmytro , Matviienko Dementii
Published: August 2022

The dioxide titanium (TiO2) is attracting a great attention as semiconductor photocatalyst because of its high photoreactivity, non-toxicity, corrosion resistance, photostability, cheapness. It can be used in wide range of applications: air and water purification, hydrogen (H2) generation, CO2 reduction, in photovoltaic application and others. The efforts of scientists were applied to use solar light for dioxide titanium photocatalysis and to enhance the photocatalytic efficiency. In this article we review the properties difference of anatase and rutile modifications of TiO2. The anatase has a higher photoefficiency. The higher photoefficiency of anatase is due to longer lifetime of charge carriers (lifetime of e-/h+ in anatase on 3 order higher than in rutile). But anatase has higher band gap energy (3.2 eV or 388 nm) in comparison with rutile (3.0 eV or 414 nm). Thus, anatase becomes photosensitive in ultraviolet (UV) diapason of light, meanwhile rutile - in violet spectrum of visible light. It is desirable to obtain TiO2 semiconductor with properties combining best ones from anatase and rutile: higher photoreactivity and smaller band gap. It can be made by using external factors such as electric or magnetic fields, doping and etc.
The Effect of Hydrostatic Pressure and Cationic Vacancy on the Electronic and Magnetic Properties of the ZnSe:T Crystals (T = Ti, V, Cr, Mn, Fe, Co, Ni)
Authors: Syrotyuk Stepan
Published: August 2022

The parameters of the spin-polarized electronic energy spectrum of ZnSe:T crystals (T = Ti, V, Cr, Mn, Fe, Co, Ni) are studied on the basis of a 2 × 2 × 2 supercell built on the basis of a ZnSe unit cell with a sphalerite structure. The supercell contains 64 atoms, with one Zn atom replaced by one transition 3d element T. The first stage of this study is to calculate in the ideal material ZnTSe parameters of electronic energy bands, dependent on the external hydrostatic pressure. At the second stage, the effect of pressure on the parameters of the electronic energy spectrum in the ZnTSe materials is investigated, taking into account the Zn vacancy. The calculations were performed using the Abinit program. For a better description of strongly correlated 3d electrons of the element T, a hybrid exchange-correlation functional PBE0 with an admixture of the Hartree-Fock exchange potential was used, in which the self-interaction error of these electrons is removed. Based on the obtained spin-polarized electron densities of states, the magnetic moments of the supercells were also determined. A significant effect of pressure on the parameters of electronic energy zones was revealed. So, the ideal ZnTiSe material at zero pressure is a metal for both spin values, but under pressure it becomes a semiconductor. The same material with a point defect, i.e. a vacancy at the site of the Zn atom, exhibits semiconductor properties for both spin orientations at zero pressure. It was found that vacancies radically change the parameters of electronic energy bands. The magnetic moments of the supercell, as integral values of the spin-polarized densities of electronic states, also reflect these changes. Thus, in ZnTiSe material without defects, the magnetic moments of the supercell are 1.92, 2.0 and 2.0, at pressures 0, 21 and 50 GPa, respectively, while in the same material with a vacancy, the corresponding values are 0.39, 0.02 and 0.36. The ideal ZnVSe material at zero pressure is also a metal for both values of the spin moment, but in the presence of a cationic vacancy it is characterized by a pseudogap because the Fermi level is localized in the upper part of the valence band. Ideal ZnFeSe and ZnNiSe crystals are characterized by similar dependences of the electronic energy parameters on the pressure, for both spins. However, the same materials with a cationic vacancy are characterized by the Fermi level immersed in the valence band for a spin up.
Electrical and Photoelectric Properties of Organic-Inorganic Heterojunctions PEDOT:PSS/n-CdTe
Authors: Parkhomenko Hryhorii , Solovan Mykhailo , Mostovyi Andrii , Orletskyi Ivan , Brus Viktor
Published: August 2022

PEDOT: PSS thin films are widely used as transparent coatings in flexible semiconductor devices including solar cells. However, they are not widely used as transparent coatings in combination with crystal substrates. This work shows the possibility of using PEDOT:PSS thin films as a frontal transparent conducting layer in hybrid organic-inorganic Schottky type heterojunctions of the PEDOT:PSS/n‑CdTe, which were prepared by deposition of PEDOT:PSS thin films (using the spin-coating method) on crystalline cadmium telluride substrates. The current-voltage (in a wide temperature range) and capacitance-voltage (at room temperature) characteristics of heterojunctions were measurement and analyzed. It has been established that PEDOT:PSS/n-CdTe heterojunctions have good diode properties with a high rectification ratio RR≈105, a potential barrier height φ0 = 0.95 eV, and series Rs = 91 Ohm and shunt Rsh = 5.7 × 107 Ohm resistances. Analysis of the forward branches of the I–V characteristics of heterojunctions showed that the dominant charge transfer mechanisms are determined by the processes of radiative recombination at low biases (3kT/e <V <0.3 V) and tunneling through a thin depleted layer at high biases (0.3 V <V <0.6 V). Capacity-voltage characteristics are plotted in the Mott-Schottky coordinate, taking into account the influence of series resistance, measured at a frequency of 1 MHz. Used the C-V characteristic was determined the value of the built-in potential Vc = 1.32 V (it correlates well with the cutoff voltage determined from the current-voltage characteristics) and the concentration of uncompensated donors in the n-CdTe substrate ND-NA = 8.79 × 1014 cm-3. Although the photoelectric parameters of unoptimized PEDOT:PSS/n-CdTe heterojunctions are low, their photodiode characteristics (Detectivity D*> 1013 Jones) are very promising for further detailed analysis and improvement. The proposed concept of a hybrid organic-inorganic heterojunction also has potential for use in inexpensive γ- and X-ray detectors.
Family of the Atomic Radial Basis Functions of Three Independent Variables Generated by Helmholtz-Type Operator
Authors: Protektor Denys
Published: August 2022

The paper presents an algorithm for constructing the family of the atomic radial basis functions of three independent variables generated by Helmholtz-type operator, which may be used as basis functions for the implementation of meshless methods for solving boundary-value problems in anisotropic solids. Helmholtz-type equations play a significant role in mathematical physics because of the applications in which they arise. In particular, the heat equation in anisotropic solids in the process of numerical solution is reduced to the equation that contains the differential operator of the special form (Helmholtz-type operator), which includes components of the tensor of the second rank, which determines the anisotropy of the material. The family of functions is infinitely differentiable and finite (compactly supported) solutions of the functional-differential equation of the special form. The choice of compactly supported functions as basis functions makes it possible to consider boundary-value problems on domains with complex geometric shapes. Functions include the shape parameter , which allows varying the size of the support and may be adjusted in the process of solving the boundary-value problem. Explicit formulas for calculating the considered functions and their Fourier transform are obtained. Visualizations of the atomic functions and their first derivatives with respect to the variables and at the fixed value of the variable for isotropic and anisotropic cases are presented. The efficiency of using atomic functions as basis functions is demonstrated by the solution of the non-stationary heat conduction problem with the moving heat source. This work contains the results of the numerical solution of the considered boundary-value problem, as well as average relative error, average absolute error and maximum error are calculated using atomic radial basis functions and multiquadric radial basis functions.
On the Impact Parameter Dependence of the Ionization Energy Loss of Fast Negatively Charged Particles in an Oriented Crystal
Authors: Trofymenko Sergii , Kyryllin Igor , Shchus Oleksandr
Published: August 2022

When a fast charged particle passes through matter, it loses some of its energy to the excitation and ionization of atoms. This energy loss is called ionization energy loss. In rather thin layers of matter, the value of such energy loss is stochastic. It is distributed in accordance with the law, which was first received by L.D. Landau. In amorphous substances, such a distribution (or spectrum), known as the Landau distribution, has a single maximum that corresponds to the most probable value of particle energy loss. When a particle moves in crystal in a planar channeling mode, the probability of close collisions of the particle with atoms decreases (for a positive particle charge) or increases (for a negative charge), which leads to a change in the most probable energy loss compared to an amorphous target. It has recently been shown that during planar channeling of negatively charged particles in a crystal, the distribution of ionization energy loss of the particles is much wider than in the amorphous target. In this case, this distribution can be two-humped, if we neglect the incoherent scattering of charged particles on the thermal oscillations of the crystal atoms and the electronic subsystem of the crystal. This paper explains the reason for this distribution of ionization energy loss of particles. The ionization energy loss distribution of high-energy negatively charged particles which move in the planar channeling mode in a silicon crystal are studied with the use of numerical simulation. The dependence of this distribution on the impact parameter of the particles with respect to atomic planes is considered. The dependence of the most probable ionization energy loss of particles on the impact parameter is found. It is shown that, for a large group of particles, the most probable ionization energy loss during planar channeling in a crystal is lower than in an amorphous target.
Interactions of Novel Phosphonium Dye with Lipid Bilayers: A Fluorescence Study
Authors: Zhytniakivska Olga
Published: August 2022

The phosphonium-based optical probes attract ever growing interest due to their excellent chemical and photophysical stability, high aqueous solubility, long wavelength absorption and emission, large extinction coefficient, high fluorescence quantum yield, low cytotoxicity, etc. The present study was focused on assessing the ability of the novel phosphonium dye TDV to monitor the changes in physicochemical properties of the model lipid membranes. To this end, the fluorescence spectral properties of TDV have been explored in lipid bilayers composed of zwitterionic lipid phosphatidylcholine (PC) and its mixtures with cholesterol (Chol) or/and anionic phospholipid cardiolipin (CL). It was observed that in the buffer solution TDV possesses one well-defined fluorescence peak with the emission maximum at 533 nm. The dye transfer from the aqueous to lipid phase was followed by the enhancement of the fluorescence intensity coupled with a red shift of the emission maximum up to 67 nm, depending on the liposome composition. The quantitative information about the dye partitioning into lipid phase of the model membranes was obtained through approximating the experimental dependencies of the fluorescence intensity increase vs lipid concentration by the partition model. Analysis of the partition coefficients showed that TDV has a rather high lipid-associating ability and displays sensitivity to the changes in physicochemical properties of the model lipid membranes. The addition of CL, Chol or both lipids to the PC bilayer gives rise to the increase of the TDV partition coefficients compared to the neat PC membranes. The enhancement of the phosphonium dye partitioning in the CL and Chol-containing lipid bilayers has been attributed to the cardiolopin- and cholesterol-induced changes in the structure and physicochemical characteristics of the polar membrane region.
Clinical Commissioning and Dosimetric Verification of the Raystation Treatment Planning System
Authors: Tuğrul Taylan
Published: August 2022

Background: The software used by treatment planning systems (TPS) plays an important role for treatments using radiation. The accuracy of the calculated dose in radiation treatments depends on the assumptions made by the TPS. In this study, we summarize our methods and results regarding clinical commissioning of the basic functions needed for photon therapy. Materials and Method: Measurements were obtained for the 6 and 15 MV photon energies obtained from the Siemens Artiste linear accelerator device. Important data such as percent deep dose, profile and output measurements were taken in the water phantom and transferred to the RayStation Treatment Planning System. Results: When the absolute dose values calculated by the RayStation TPS are compared with the water phantom data, the differences obtained are less than 3%. When the 2-dimensional quality control of asymmetrical areas and patients with IMRT plan was controlled by gamma analysis method, the gamma rate was more than 95%. Conclusion: One of the most important quality control tests is TPS acceptance tests, which must be performed before clinical use. In this study, in which we checked the basic dose measurement and patient planning, it was seen that the RayStation TPS can be used in patient treatment for clinical use. The doses calculated by the RayStation TPS were found to be reliable and within the expected accuracy range. These results are sufficient for the application of 3-dimensional conformal radiotherapy (3D-CRT) and IMRT technique.
Simulation of a High-Energy Electron Beam Transmission Through Titanium and Kapton® Thin Films
Authors: Malykhina Tetiana , Karpus Stepan , Shopen Oleg , Prystupa Valerii
Published: August 2022

The results of computer simulation of the high-energy electrons passage through thin layers of titanium (Ti) and polyimide Kaptonâ (C22H10N2O5) in the energy range from 3 MeV to 20 MeV are presented. Simulation is carried out using the Geant4 toolkit. The number of primary electrons is 6.24×107 for each series of calculations. The thickness of the titanium foil in the model experiment is 50 µm, the thickness of the Kaptonâ film is 110 µm. The energies of primary electrons are chosen as following: 3 MeV, 5 MeV, 10 MeV, 15 MeV, and 20 MeV. The purpose of the calculations is to reveal the possibility of using the Kaptonâ film in the output devices of linear electron accelerators. It was necessary to calculate the probable values of the energy absorbed in a Kaptonâ film and in a titanium foil for each value of primary electrons energy. Another important characteristic is the divergence radius of the electron beam at a predetermined distance from the film, or the electron scattering angle. As a result of calculations, the energy spectra of bremsstrahlung gamma-quanta, formed during the passage of electrons through the materials of the films, are obtained. The most probable values of the energy absorbed in the titanium foil and in the Kaptonâ film are calculated. The scattering radii of an electron beam for the Kaptonâ film and also for the titanium foil at a distance of 20 centimeters are estimated. These calculations are performed for electron energies of 3 MeV, 5 MeV, 10 MeV, 15 MeV, and 20 MeV. A comparative analysis of the obtained results of computational experiments is carried out. It is shown that the ratio of the total amount of bremsstrahlung gamma quanta in the case of use the Kaptonâ film is approximately 0.56 of the total amount of bremsstrahlung gamma quanta when using the titanium foil. The coefficients of the ratio of the electrons scattering radius most probable value after passing through Kaptonâ to the most probable value of the scattering radius after passing through titanium are from 0.62 at electrons energy of 3 MeV to 0.57 at electrons energy of 20 MeV. The analysis of the calculated data showed that the use of Kaptonâ (C22H10N2O5) as a material for the manufacture of output devices for high-energy electron beams is more preferable in comparison to titanium films, since the use of Kaptonâ instead of titanium makes it possible to significantly reduce the background of the generated bremsstrahlung gamma quanta and reduce the scattering radius of the electron beam.
Research of Interaction Processes of Fast and Thermal Neutrons with Solution of Organic Dye Methyl Orange
Authors: Gokov Sergey , Kazarinov Yuri , Kalenik Sergiy , Kasilov Valentin , Malykhina Tetiana , Rudychev Yegor , Tsiats’ko Vitaliy
Published: August 2022

The emergence of powerful sources of ionizing radiation, the needs of nuclear energy, technology and medicine, as well as the need to develop reliable methods of protection against the harmful effects of penetrating radiation stimulated the development of such branches of science as radiation chemistry, radiation biology, radiation medicine. When an organic dye solution is exposed to ionizing radiation, it irreversibly changes color. As a result, the absorbed dose can be determined. The processes of interaction of neutron fluxes with an aqueous solution of an organic dye methyl orange (МО) – C14H14N3О3SNa, containing and not containing 4% boric acid, have been investigated. The work was carried out on a LINAC LUE-300 at NSC KIPT. A set of tungsten plates was used as a neutron-generating target. The electron energy was 15 MeV, the average current was 20 μA. The samples were located behind the lead shield and without it, with and without a moderator. Using the GEANT4 toolkit code for this experiment, neutron fluxes and their energy spectra were calculated at the location of experimental samples without a moderator and with a moderator of different thickness (1-5 cm). An analysis of the experimental results showed that when objects without lead shielding and without a moderator are irradiated, the dye molecules are completely destroyed. In the presence of lead protection, 10% destruction of the dye molecules was observed. When a five-centimeter polyethylene moderator was installed behind the lead shield, the destruction of dye molecules without boric acid on thermal neutrons was practically not observed. When the fluxes of thermal and epithermal neutrons interacted with a dye solution containing 4% boric acid, 30% destruction of dye molecules was observed due to the exothermic reaction 10B (n, α). The research has shown that solutions of organic dyes are a good material for creating detectors for recording fluxes of thermal and epithermal neutrons. Such detectors can be used for radioecological monitoring of the environment, in nuclear power engineering and nuclear medicine, and in the field of neutron capture therapy research in particular.
Positive Deviation of the Hall-Petch Relationship for Aluminum Condensates Alloyed with Iron
Authors: Lutsenko Evgeniy , Zubkov Anatoly , Zhadko Maria , Zozulya Eduard
Published: August 2022

The structure and strength properties of vacuum aluminum condensates alloyed with iron in the concentration range of 0.1 – 3.2 at. % is studied in the paper. It is shown that up to a concentration of about 2 at. % Fe, the grain size decreases, the strength properties increase and the lattice parameter values of these objects remain unchanged. It is found that at an iron concentration of up to ~ 2 at. % its atoms are concentrated in the grain boundaries of the aluminum matrix metal in the form of grain boundary segregation. At high concentrations, the structure of condensates is a supersaturated solution of iron in the FCC crystal lattice of aluminum. Highly dispersed Al13Fe4 intermetallic compounds are present at the grain boundaries and within the volume of grains. It has been found that the Hall-Petch coefficient for one-component aluminum condensates is 0.04 MPa·m1/2, which is typical for this metal. For Al-Fe condensates, a positive deviation from the Hall-Petch dependence is observed and the coefficient k increases to 0.4 MPa·m1/2 for a structure with grain boundary segregations and to 0.14 MPa·m1/2 for condensates containing intermetallic compounds. The obtained experimental results are explained by the different structural-phase state of the grain boundaries of the aluminum matrix.