bluuebunny/crossref_metadata_2025 huggingface dataset:
The synthesis, antimicrobial activity and theoretical calculations of 4-(4,5-diphenyl-1-(4-(phenyldiazenyl)phenyl)-1H-imidazol-2-yl)-N,N-dimethylaniline
Authors: Abbasov Vagif , Orujova Nargiz , Mammadov Ayaz , Jafarova Rana , Ahmadbayova Saida , Muradova Sevda , Akhmedov Elshan
Published: November 2024

Aim. To synthesize 4-(4,5-diphenyl-1-(4-(phenyldiazenyl)phenyl)-1H-imidazol-2-yl)-N,N-dimethylaniline, as well as make theoretical calculations of its structure and study its antimicrobial properties.
Materials and methods. The synthesis procedures were performed in the presence of ionic liquid catalysts and under microwave conditions. The catalysts included 1-butyl-3-methylimidazolehydrosulfate, N-methylpyrrolidone perchlorate, and 1,4-dimethylpiperazinedihydrosulfate ionic liquids. Benzyl, ammonium acetate, p-aminoazobenzene and 4-(dimethylamino)benzaldehyde were taken as reagents. Ethanol was used as a solvent.
Results. The results of the conditions were compared and it was determined that the 1,4-dimethylpiperazinedihydrosulfate catalyst reacted under microwave conditions in a shorter time (19 min) with a higher yield (78.1 %). The structure of the compound synthesized was analyzed by 1H, 13C NMR and IR spectroscopy. The theoretical calculations of the compound were determined using the density functional theory (DFT/B3LYP) method with a basic set of 6-31G(d,p). The geometry of the structure was optimized, bond lengths, angle degrees were given, and important quantum chemical parameters, such as HOMO, LUMO orbitals, reactivity, stability, electrophilicity, electronegativity, chemical softness, chemical hardness were calculated. It was found that the compound had a high stability (∆E = 2.359 eV) and a high biological activity (ω = 5.754 eV). The antimicrobial activity of the sample against bacteria of S. aureus, E. coli, P. aeruginosa, K. pneumoniae, B. anthracoides and C. albicans fungus was studied.
Conclusions. In this work, 4-(4,5-diphenyl-1-(4-(phenyldiazenyl)phenyl)-1H-imidazol-2-yl)-N,N-dimethylaniline has been synthesized from benzyl, ammonium acetate, p-aminoazobenzene and 4-(dimethylamino)benzaldehyde in the presence of microwave and ionic liquid catalysts. It has been determined that 1,4-dimethylpiperazinedihydrosulfate catalyst reacts under microwave conditions in a shorter time (19 min) with a higher yield (78.1 %). The compound has been tested as an antimicrobial agent against bacteria of S. aureus, E. coli, P. aeruginosa, K. pneumoniae, B. anthracoides and C. albicans fungus, showing moderate and higher activity.
The study of the toxicological profile of dry extracts of narrow-leaved lavender herb
Authors: Bogatyrova O. O. , Naboka O. I.
Published: November 2024

Aim. To study the acute toxicity of narrow-leaved lavender (Lavandula angustifolia) herb dry extracts of Ukrainian origin.
Materials and methods. The study objects were experimental test samples: test sample No. 1 ‒ a dry extract of narrow-leaved lavender herb obtained by extraction with purified water; test sample No. 2 ‒ a dry extract of narrow-leaved lavender herb obtained by extraction with a water‒ethanol solution (40 % ethanol); test sample No. 3 ‒ a dry extract of narrow-leaved lavender herb obtained by extraction with a water‒ethanol solution (70 % ethanol). To reproduce the clinic of acute poisoning and determine LD50, the acute toxicity of test samples was studied on sexually mature white mice weighing 19-21 g under the conditions of a single intragastric administration. The animals were observed for 2 weeks, which made it possible to assess the toxic effect of the lavender extracts studied on the body of experimental animals. The weight (initial data, 3, 7 and 14 days), the behavior of animals after the introduction of test samples (appearance, respiration, salivation, urination, excreta, feed consumption by animals) were monitored by daily feed and water consumption ‒ on days 7 and 14. The macroscopic examination included the external examination of animals, the examination of internal organs of the chest (heart, lungs, thymus) and abdominal cavities (liver, spleen, kidneys, adrenal glands, testes/ovaries). For statistical processing of the data obtained (body weight), the arithmetic average value and its standard error were used; the reliability of discrepancies between samples was assessed using ANOVA RM and the Dunnet criterion. Comparisons were made with the negative control group. Indicators of the mass coefficients of internal organs were presented in the form of the median, upper and lower quartiles. The reliability of discrepancies between samples was assessed using the Kruskal-Wallis test and the Mann-Whitney test compared to the negative control group.
Results and discussion. It was experimentally proven that intragastric administration of dry extracts from lavender herb in the dose of 5000 mg/kg did not lead to lethality and did not affect the general trophic processes of animals. The macroscopic examination of internal organs and analysis of their mass coefficients confirmed that a single intragastric administration of test samples of lavender extracts did not lead to pathological changes in both males and females. The organ mass coefficients were within the normal range and had no statistically significant differences compared to animals in the negative control group.
Conclusions. The results of the study have demonstrated that a single intragastric administration of test samples of lavender in the dose of 5000 mg/kg does not lead to pathological changes in the physiological state of mice, which allows to attribute the extracts studied to class V of practically non-toxic substances (LD50 > 5000 mg/kg).
The growing role of pharmacists in society and prospects for their professional activities
Authors: Hala L. O. , Kosyachenko K. L. , Polova Zh. M. , Konoshevych L. V.
Published: November 2024

Aim. To analyze the changes in the professional functions of pharmacists because of the growing social burden on pharmacies, as well as the prospects for this profession.
Materials and methods. The objects of the study were regulatory legal acts on the regulation of pharmaceutical activities; modern approaches to the organization of pharmaceutical care and services to the population in Ukraine. To achieve this goal, the following methods were used: bibliographic, historical, content analysis, analytical-comparative, systematization and generalization.
Results and discussion. Analyzed the legal acts of the period of Ukraine's independence aimed at forming a patient-oriented model of pharmacy functioning, in particular, the introduction of international quality standards, intensification of state policy to ensure the availability of medicines for the population, and elaboration of the requirements of good pharmacy practice at the present stage. It is proposed that the classical functions of pharmacy institutions (trade, production, information and social), due to the increasing content of the professional roles of pharmacists with the social component of their activities, should be outlined by complex conceptual categories formed from two fundamental activities – socio-economic, trade and production, information and communication, and social and humanitarian. The article considers the prospects for a pharmacist who, at the level of secondary specialization, can acquire new competencies in accordance with the professional standard and further apply for the position of a healthcare professional. As an example, the author characterizes the pharmacist's participation in the pharmacovigilance system – notifying the patient about the possibility of adverse reactions and the algorithm of actions in such a situation, collecting information on adverse drug reactions and health risks, filling out a card-notification of adverse reaction and/or lack of effectiveness of therapy.
Conclusions. The expansion of the content of the professional functions of pharmacists and the growth of their role in society due to the increase in social burden contributes to the formation of a patient-oriented model of pharmacy functioning, but requires the implementation of the requirements of good pharmacy practice and the revision of related regulations to ensure the conditions for the quality provision of pharmaceutical care and services.
Organizational and economic studies of the turnover of anthelmintic drugs in the domestic pharmaceutical market in modern conditions
Authors: Bratishko Yu. S. , Semchenko K. V. , Tolochko V. M. , Zarichkova M. V. , Zoidze D. R. , Dolzhnikova O. M.
Published: November 2024

Aim. To conduct organizational and economic studies of the peculiarities of the turnover of anthelmintic drugs in the domestic pharmaceutical market in modern conditions under the influence of high risks and uncertainties.
Materials and methods are based on open access information for professional use by doctors and pharmacists, materials from scientific publications and monographic editions of domestic and foreign scientists, the results of personal research using Google forms. For the survey, 90 pharmacy specialists were involved as respondents. The results were processed and verified using licensed Microsoft Excel software products.
Results and discussion. The list of anthelmintic drugs, which are in circulation in the domestic pharmaceutical market in modern conditions, has been determined. The organizational and economic features of each of them, such as the level of demand and cost indicators, have been outlined. It has been found that there are 24 names of such anthelmintic drugs, including 11 based on the active substance albendazole, 7 based on pyrantel, 2 based on mebendazole, 3 based on levomizole and one herbal tea based on tansy flowers. The most popular anthelmintic drugs in modern conditions, the level of demand for which exceeds 70.0 % (7 items), have been determined. Certain features of the actions of pharmacy specialists when dispensing anthelmintic drugs from pharmacies, which can contribute to the formation of demand for them, have been studied, including 18 questions according to the respondents’ rating.
Conclusions. The results of the study conducted have allowed determining the peculiarities of the turnover of anthelmintic drugs in the domestic pharmaceutical market in modern conditions under the influence of high risks and uncertainties. Their list, level of demand and cost indicators have been defined, as well as certain recommended actions of the pharmacy specialists when dispensing from pharmacies.
Türkiye’de 6 Şubat Depremlerindeki Bir Grup Afet Gönüllüsünün Algı ve Deneyimleri
Authors: Öztop Sezai , Bolat Cuma
Published: November 2024

Afet ve acil durum yönetimlerinde, devlet ve kamu kurumlarının çalışanları ile afet gönüllülerinin birlikte ve koordineli olarak çalışması yaygındır. En ciddi afet türü deprem olmakla birlikte son yıllarda iklim değişikliğinin yol açtığı doğal afetler de artış göstermiştir. Artan afet riskleri karşısında, afet sonrası mücadelenin sadece kamu kurumlarının marifetiyle yapılmasının yeterli olmadığı görülmüştür. Dolayısıyla giderek artan bir afet bilinci ve buna paralel olarak afet gönüllüğü ortaya çıkmıştır. Gönüllülere, afet öncesi eğitimler ve afet bölgelerindeki çalışmalar yoluyla deneyim kazandırılması önem kazanmıştır.
Bu çalışmada, 6 Şubat Depremi’nde afet bölgelerinde arama-kurtarma ve ilk yardım faaliyetlerinde gönüllü olarak görev yapmış olan kısıtlı sayıdaki bireyin algı ve deneyimlerinin tespit edilmesi amaçlanmaktadır. Bu çalışmanın ortaya çıkardığı bulgular ışığında gönüllülerin yaşadığı durumların incelenerek sonraki gönüllülük örgütlenmeleri ve koordinasyonu konusuna katkı sağlanabileceği değerlendirilmektedir.
Çalışmada, 6 Şubat Depremi sonrasında bölgede görev yapan AFAD gönüllüleri ile karma yöntem kullanarak bir saha araştırması gerçekleştirilmiştir. Anket uygulaması, İstanbul’dan afet bölgesindeki kentlere gönderilen, 9/2/2023-30/04/2023 tarihleri arasında görev almış 180 AFAD gönüllüsü ile görevleri hitamında gerçekleştirilmiştir. Anket formu; katılımcıların demografik özelliklerini sınıflandırma amaçlı sorular ile açık ve kapalı uçlu sorulardan oluşmaktadır. 180 kişiye Google Forms vasıtasıyla 24 adet soru tevcih edilmiş 154 kişiden yanıt alınmış ve cevapları kaydedilmiştir.
Araştırmadan elde edilen bulgular doğrultusunda, müteakip afetlerde görev alacak AFAD gönülleriyle ilgili olarak yaş, meslek/uzmanlık durumu ve afet eğitimi almış olma hususlarına dikkat edilmesinin önemli olacağı değerlendirmiştir.
Integrasi PLTS pada Sistem Kelistrikan untuk Penyediaan Listrik di Desa Tanjung Kelumpang, Belitung Timur (Area Geosite Pantai Punai, Kawasan Geopark Belitung)
Authors: Suryanti Irma , Tobing Sheila
Published: November 2024

Riset ini dilakukan untuk membuat sebuah skenari simulasi dari proses integrasi pembangkit listrik tenaga surya kedalam sistem kelistrikan yang sudah ada di desa Tanjung Kelumpang (Pantai Punai, Jaringan Global Hutan Lindung Belitung). Simulasi dilakukan menggunakan perangkat lunak HOMER dengan pola beban listrik pada lokasi berkisar 24000 kWh per hari. Skenario simulasi disiapkan dengan cara mengintegrasi pembangkit listrik bertenaga surya dengan pembangkit listrik tenaga diesel dan jaringan PLN. Simulasi dan optimasi menunjukkan bahwa pengintegrasian pembangkit tenaga surya dengan 30% kapasitass pembangkit tenaga diesel beserta jaringan listrik dari PLN memberikan hasil yang paling optimal. Angka LCOE (Levelized Cost of Electricity) Rp 1.173/ kWh dan NPC (Net Present Cost) Rp 1.788/ kWh. Integrasi pembangkit listrik tenaga surya pada sistem kelistrikan yang sudah ada di desa Tanjung Kelumpang merupakan sebuah solusi untuk memberikan sumber energi yang ramah lingkungan dengan harga yang kompetitif. Arah pembangunan provinsi Bangka Belitung saat ini mengalami transisi dari ekonomi berbasis pertambangan menjadi berbasis pariwisata. Integrasi pembangkit listrik terbarukan dapat memberikan efek yang berlipat untuk mencapai pembangunan sektor pariwisata yang berkelanjutan. Berbagai cara harus dilakukan untuk mencapai dan mengakselrasi tujuan tersebut melalui pembuatan kebijakan, menyediakan infrastruktu, meningkatkan kompetensi sumber daya manusia, kerjasama dan investasi, serta melibatkan penduduk setempat dalam proses.
Achilles Pain, Stiffness, and Muscle Power Deficits: Midportion Achilles Tendinopathy Revision – 2024
Authors: Chimenti Ruth L. , Neville Christopher , Houck Jeff , Cuddeford Tyler , Carreira Dominic , Martin Robroy L.
Published: November 2024

The Academy of Orthopaedic Physical Therapy (AOPT) has an ongoing effort to create evidence-based clinical practice guidelines (CPG) for orthopaedic physical therapy management of patients with musculoskeletal impairments described in the World Health Organization’s International Classification of Functioning, Disability, and Health (ICF). The 2024 Achilles Pain, Stiffness, and Muscle Power Deficit: Midportion Achilles Tendinopathy Clinical Practice Guideline (CPG) is a revision of the 2018 CPG and represents the third CPG from AOPT on this topic. The goals of the revision were to provide a concise summary of the contemporary evidence and to develop new recommendations or revise previously published recommendations to support evidence-based practice. This current CPG covers prevalence, pathoanatomical features, risk factors, clinical course, diagnosis, examination, imaging, and physical therapy interventions for the management of midportion Achilles tendinopathy. J Orthop Sports Phys Ther 2024;54(12):CPG1-CPG32. Epub 27 November 2024. doi:10.2519/jospt.2024.0302
Receptor interacting serine/threonine kinase 2 promotes rheumatoid arthritis progression and partially regulates nuclear factor kappa B pathway
Authors: Wang Yanzheng , Xu Meiyu , Liu Xinxin , Liu Deheng
Published: November 2024

Objective:

Rheumatoid arthritis (RA) is a disabling systemic autoimmune disease worldwide; however, its molecular pathway remains largely unknown. Thus, this study aimed to explore the effects of receptor-interacting serine/threonine kinase 2 (RIPK2) on RA progression and its underlying mechanism.

Material and Methods:

RIPK2 expression was analyzed using real-time quantitative polymerase chain reaction, immunohistochemical staining, and Western blot (WB) analysis in RA synovial tissues or cells. Cell viability or proliferation was determined using the cell counting kit-8 and 5-ethynyl-2'-deoxyuridine. Cell metastasis was analyzed using the transwell assay and wound healing assay. Flow cytometry was adopted to measure cell apoptosis. The level of inflammation-related factors was measured using the enzyme-linked immunosorbent assay. WB analysis was used to determine the expression level of nuclear factor kappa B (NF-κB) pathway-related genes.

Results:

RIPK2 was highly expressed in RA synovial tissues and cells. Transfection with RIPK2 short hairpin RNA plasmids reduced the gene expression level of RIPK2 in RA fibroblast-like synoviocytes (FLS) cells. Notably, RIPK2 silencing hindered the proliferation, invasion, and migration of tumor cells as well as accelerated the apoptosis of RA-FLS cells. Furthermore, RIPK2 silencing suppressed the RA-FLS cell inflammatory response and NF-κB pathway.

Conclusion:

RIPK2 silencing could retrain the malignant behavior and inflammatory response of RA-FLSs and partially modulate the NF-κB pathway.
Oxidative Properties of Atmospheric Particles and their Biological Effects
Authors: Kalberer Markus , Rothen-Rutishauser Barbara , Dällenbach Kaspar , Sauvain Jean-Jacques
Published: November 2024

Particulate Matter (PM) is the most toxic component in polluted air causing over 6 million deaths per year worldwide according to World Health Organisation estimates. Due to the highly complex composition of PM in the atmosphere, with thousands of inorganic and especially organic components, it is unknown which particle sources are responsible for their toxicity. In recent years it emerged that overall oxidising particle properties might directly link particle composition with health effects. This review summarises contributions of Swiss research groups to the chemical and biological characterisation of PM oxidising properties and identification of biological responses such as oxidative stress due to PM exposure.
Fine Particle pH and Sensitivity to NH3 and HNO3 over South Korea During KORUS-AQ
Authors: Ibikunle Ifayoyinsola , Beyersdorf Andreas , Campuzano-Jost Pedro , Corr Chelsea , Crounse John D. , Dibb Jack , Diskin Glenn , Huey Greg , Jimenez Jose-Luis , Kim Michelle J. , Nault Benjamin A. , Scheuer Eric , Teng Alex , Wennberg Paul O. , Anderson Bruce , Crawford James , Weber Rodney , Nenes Athanasios
Published: November 2024

Using a new approach that constrains thermodynamic modeling of aerosol composition with measured gas-to-particle partitioning of inorganic nitrate, we estimate the acidity levels for aerosol sampled in the South Korean planetary boundary layer during the NASA/NIER KORUS-AQ field campaign. The pH (mean ± 1σ = 2.43±0.68) and aerosol liquid water content determined were then used to determine the ‘chemical regime’ of the inorganic fraction of particulate matter (PM) sensitivity to ammonia and nitrate availability. We found that the aerosol formation is always sensitive to HNO3 levels, especially in highly polluted regions, while it is only exclusively sensitive to NH3 in some rural/remote regions. Nitrate levels are further promoted because dry deposition velocity is low and allows its accumulation in the boundary layer. Because of this, HNO3 reductions achieved by NOX controls prove to be the most effective approach for all conditions examined, and that NH3 emissions can only partially affect PM reduction for the specific season and region. Despite the benefits of controlling PM formation to reduce ammonium-nitrate aerosol and PM mass, changes in the acidity domain can significantly affect other processes and sources of aerosol toxicity (e.g. solubilization of Fe, Cu and other metals) as well as the deposition patterns of these trace species and reactive nitrogen.
Der 7. Europäische Kammermusikwettbewerb 2019
Authors: Kerpacs Lea
Published: November 2024

(folgt)
ГЕОЭКОЛОГИЧЕСКОЕ ВЗАИМОДЕЙСТВИЕ ПРИРОДНО-ТЕХНИЧЕСКИХ СИСТЕМ (НА ПРИМЕРЕ ОТДЕЛЬНЫХ ОБЪЕКТОВ НЕФТЕГАЗОВОГО КОМПЛЕКСА)
Authors: Э.Р. Казанкова , Н.В. Корнилова
Published: November 2024

Рассмотрена взаимосвязь и взаимодействие геолого-геофизической среды с объектами нефтегазового комплекса (НГК), как природно-техническими системами в полях напряжений разных рангов в едином поле инерции Земли для обеспечения геоэкологической безопасности при недропользовании.
An ontology-driven approach to information alignment in estimating price elasticity of electricity demand
Authors: T.N. Vorozhtsova , E.V. Galperova , V.I. Galperov
Published: November 2024

The significance of the work lies in the increasingly cross-disciplinary nature of emerging research problems, which necessitate the collaboration of experts from various domains to address them. To achieve this, it is essential for all research contributors to align their perspectives on the processes involved. The use of semantic technologies such as ontology-driven modeling ensures concept alignment and structuring of data and knowledge. The estimation of cross-sectoral component of price elasticity coefficients of electricity demand relies on an array of mathematical models, each built by different experts. To solve this problem, it is crucial to provide data exchange between models whose outputs complement each other. To this end, we perform an ontological analysis of information flows between models and provide examples of graphical ontologies thus designed. The semantic analysis of information flows and the system of ontologies allow the use of these models not only by their original creators but also by a broader community of researchers.
المراكز الناشئة بالأطلس المتوسط الشمالي الشرقي بين رهان تنظيم المجال وبلوغ التنمية المستدامة: حالة مركز الزراردة - إقليم تازة- المغرب
Authors: محمد كميحي , البزوي جواد , بوبرية عبدالواحد
Published: November 2024

أفرزت التحولات المجالية والترابية التي شهدها التراب المغربي، ظهور كيانات مجالية جديدة اصطلح عليها بالمركز الناشئة والصاعدة، حيث شكلت أداة استراتيجية في إعادة هيكلة المجال المغربي ووسيلة لخلق التوازن الترابي عبر نشر التمدين بمجالات جديدة، كما مكنت من تحقيق استقرار للساكنة داخلها بشكل ساهم في تقليص الضغط على المجالات الحضرية الكلاسيكية. شهدت جبال الأطلس المتوسط الشمالي الشرقي تحولات ترابية مهمة، إذ ظهرت بها مجموعة من المراكز الناشئة، انتقلت من تجمعات قروية بسيط إلى مراكز قائمة الذات تتوفر على عدد مهم من المرافق والتجهيزات المهمة، والتي ساعدتها في تنظيم مجالها الريفي، ومن تحقيق استقطاب ترابي لمختلف المكونات الترابية المحيطة بها.  وفي هذه الورقة العلمية سنحاول تسليط الضوء على واقع حال مركز الزراردة، ككيان ناشئ بالأطلس المتوسط الشمالي الشرقي، مع وضع تصور للمداخيل الأساسية التي تمكن من الوصول إلى تنمية مستدامة داخل هذا الحيز الترابي.
الحفريات الآثارية في فلسطين: تداخل الآيديولوجيا وعلم الآثار وتأثيرهما على مدينة القدس والمسجد الأقصى المبارك
Authors: عمرو عرفات محمد موسى
Published: November 2024

هدفت هذه الدراسة للتعرف على واقع الحفريات الإسرائيلية في القدس، والمسجد الأقصى، وفهم ما يدور من سياسات الغزو الفكري وما يرافقها من سياسات تطبيع استعمارية، وقد اتبعت الدراسة المنهج التحليلي النقدي للمعلومات والبيانات، التي تم جمعها سواء من خلال المراجع السابقة ووثائق المؤسّسات ومعاهد الآثار المقدسيّة، أو من خلال التوثيق والمعاينة اليوميّة كجزء من عمل الباحث في القدس منذ عشرات السنوات. مستخدماً القواعد والنظريّات العلميّة والتحليلية النزيهة خصوصاً في ظروف النزاعات، والتي نصّت عليها نظريّة الاستعمار الاستيطاني ومدرسة كوبنهاجن للدراسات الأمنيّة. وقد توصّلت الدراسة لنتائج جسيمة بأنّ هذه الحفريات ومنذ بداياتها تحمل الصبغة الأيديولوجية التوراتية الاستيطانية كمنهجيّة رئيسية في التعامل مع الآثار والتاريخ والشواهد العربية على هذه الارض وهدفها الرئيسي هو ترسيخ النصوص التوراتية واقعا على الارض، حتى لو كان ذلك من خلال كتابة التاريخ بطريقة مشوًهه ومزوّرة، بل وتخطّت ذلك في إزالة وتهويد كل الشواهد التي تتناقض مع الاعتقادات اليهوديّة، تمهيداً لتكريس الكيان الصهيوني الاستعماري في فلسطين وما سمي توراتيّاً أرض إسرائيل الكبرى في قلب العالم العربي.
Isomer-Selective Assembly of Low-Symmetry Heteroleptic Pd2LA2LB2 Cages through Coordination Sphere Engineering
Authors: Molinska Paulina , Male Louise , Lewis James E. M.
Published: November 2024

Design strategies have been developed to target the formation of structurally sophisticated coordination cages as functional hosts for various applications. These strategies include i) forming defined heteroleptic cages through integrative self-assembly of multiple ligands and ii) controlling the relative orientation of low-symmetry ligands towards specific cage isomers. The synergistic cooperation of these two approaches offers the potential for precision engineering of multi-functional, low-symmetry systems; however, it also represents a significant design challenge. In this work, by combining geometric complementarity with coordination-sphere engineering design principles, low-symmetry ligands were incorporated into heteroleptic Pd2LA2LB2-type coordination cages in an orientation-selective manner. Isomer selectivity could be fine-tuned by switching the dominant driving force between steric hindrance in the first coordination sphere and hydrogen bonding with solvent in the second coordination sphere through judicious system design. This detailed understanding of the effects of intra- and inter-molecular interactions on self-assembly outcomes provides a basis for the precision design of structurally complex assemblies beyond their primary structure.
Design of Novel MagnetoPlasmonic Absorbers as MRI Contrast and Photothermal Therapy Agents
Authors: Akyüz Seda Aygül , Canbek Ozdil Zeliha Cansu
Published: November 2024

This study presents a detailed investigation into the photothermal therapy (PTT) performance of single heterogeneous gold (Au) and iron (III) oxide (Fe3O4) nanoparticles, as well as heterogeneous Au@Fe3O4 and Fe3O4@Au core-shell nanoparticles, using PyMieLab and COMSOL Multiphysics simulations. Through a comprehensive parametric analysis, we elucidate the impact of core-shell configurations on the photothermal conversion efficiency and heat generation of these nanoparticles. Our results reveal that Fe3O4@Au core-shell nanoparticles with a core radius of 100 nm and shell thickness of 70 nm exhibit superior heat generation efficiency compared to Au@Fe3O4 and their single-component counterparts, with Fe3O4 demonstrating higher photothermal efficiency than Au. The enhanced thermal response observed in the core-shell structures, particularly Fe3O4@Au, is attributed to the synergistic interaction between the core and shell materials, optimizing light absorption and thermal conversion.
Operando Characterization of Porous Nickel Foam Water Splitting Electrodes using Near Ambient Pressure X-ray Photoelectron Spectroscopy
Authors: Chalil Oglou Ramadan , Linding Frederiksen Morten , Sun Zhaozong , Ceccato Marcel , Shavorskiy Andrey , Vang Lauritsen Jeppe
Published: November 2024

This study presents a practical approach for characterizing industrial water-splitting nickel foam electrodes under both cathodic and anodic conditions by employing synchrotron radiation near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS). The in-situ studies reveal quantitatively reduced and oxidized Ni species on the electrode surface by recording the Ni 2p3/2 signals after cycling the potential in cathodic and anodic regions, respectively. Operando studies demonstrate that a stable electrolyte film forms, allowing the probing of the solid/liquid interface under applied potentials. We attribute this stability to capillary forces within the porous structure of the foam, which enables the monitoring of surface deprotonation under anodic potentials and surface protonation under cathodic potentials. Given that the most common industrial alkaline water electrolyzer electrodes are based on nickel foams similar to the samples measured in this study, the demonstrated method offers a valuable approach for fundamental NAP-XPS examination directly on industrially employed electrodes.
Developing Cell Quenching Method to Facilitate Single Cell Mass Spectrometry Metabolomics Studies
Authors: Wije Munige Shakya , Bhusal Deepti , Peng Zongkai , Chen Dan , Yang Zhibo
Published: November 2024

Single-cell mass spectrometry (SCMS) has emerged as a powerful tool for analyzing metabolites in individual cells, including live cells. However, cell metabolites have rapid turnover rate, whereas maintaining metabolites’ profiles of live cells during sample transport, storage, or extended measurements can be challenging. In this study, a cell preparation method, which integrates cell washing by nonvolatile salt solution, rapid liquid nitrogen (LN2) quenching, freeze-drying in vacuum, and freezer storage at -80 ℃, to preserve cell metabolites for SCMS measurement. Experimental results revealed that LN2 quenching preserved the overall cell metabolome, whereas storage at -80 ℃ for 48 h slightly changed metabolites’ profiles in quenched cells. However, metabolites in unquenched cells were changed regardless of low-temperature storage. The influence of omission of quenching and low-temperature storage on cell metabolites and relevant pathways were investigated. Results from this work indicate that cell quenching is necessary, but low-temperature storage time should be minimized to preserve cell metabolites. The method developed in the current work can be readily adopted by SCMS techniques storage remained largely unaltered, allowing for extended SCMS studies.
An Energy-Tunable Dual Emission Mechanism of the Hybridized Local and Charge Transfer (HLCT) and the Excited State Conjugation Enhancement (ESCE)
Authors: Suga Kensuke , Ochiai Keisuke , Yoneda Yusuke , Kuramochi Hikaru , Saito Shohei
Published: November 2024

Molecular design of dual-fluorescent probes requires precise adjustment of the energy levels of two excited states and the energy barrier between them. While the hybridized local and charge-transfer (HLCT) state has been recently focused as an important excited state for high emission efficiency with a tunable energy level, a dual emission involving the HLCT state has been only achieved with the excited-state intramolecular proton transfer (ESIPT) system. Here, a series of dual-fluorescent molecules involving an HLCT excited state with the excited-state conjugation enhancement (ESCE) motif is presented as the first case. The energy level of the HLCT state has been adjusted by changing substituents and solvents, separately from the ESCE energy level. The HLCT-ESCE molecular design with tunable fluorescence properties proposes a new strategy for the development of advanced fluorescent probes.
Photo-Induced Electron-Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments
Authors: Xu Qiang , Weinberg Daniel , Okyay Mahmut , Choi Min , Del Ben Mauro , Wong Bryan
Published: November 2024

The recently-synthesized monolayer fullerene network in a quasi-hexagonal phase (qHP-C60) exhibits superior electron mobility and optoelectronic properties compared to molecular fullerene (C60), making it highly promising for a variety of applications. However, the microscopic carrier dynamics of qHP-C60 remain unclear, particularly in realistic environments, which are of significant importance for applications in optoelectronic devices. Unfortunately, traditional $ab~initio$ methods are prohibitive for capturing the real-time carrier dynamics of such large systems due to their high computational cost. In this work, we present the first real-time electron-nuclear dynamics study of qHP-C60 using velocity-gauge density functional tight binding, which enables us to perform several picoseconds of excited-state electron-nuclear dynamics simulations for nanoscale systems with periodic boundary conditions. When applied to C60, qHP-C60, and their solvated counterparts, we demonstrate that water/moisture significantly increases the electron-hole recombination time in C60 but has little impact on qHP-C60. Our excited-state electron-nuclear dynamics calculations show that qHP-C60 is extremely unique and enable an exploration of time-resolved dynamics for understanding excited-state processes of large systems in complex, solvated environments.
Decoding Double Layer Dynamics for CO2 Electroreduction over Cu
Authors: Sinausia Daniel , Zisser Noam , Slot Thierry , Eisenberg David , Meirer Florian , Vogt Charlotte
Published: November 2024

Understanding of the nature and role of the electric double layer (EDL) at electrocatalytic interfaces, and its dynamic evolution, is critical to optimizing electrochemical processes such as the carbon dioxide reduction reaction (CO2RR). Despite its postulated significant influence on CO2RR activity, direct spectroscopic evidence of the complex interplay between EDL structure and reaction kinetics has remained elusive. Here, we introduce Dynamic Response Spectroscopy (DRS), a novel approach that isolates spectroscopic signatures of key physicochemical features of the EDL, including the compact (interfacial) layer and the diffuse double layer based on their time-variance profiles. By analyzing multi dimensional time-variance within a matrix of time-resolved infrared spectral data recorded during sequential potential steps, we reveal that EDL equilibration is not continuous but involves discrete restructuring events. We correlate these sudden EDL reorganizations with the rapid adsorption and conversion of CO2 to CO, providing - to the best of our knowledge - the first direct spectroscopic evidence of such a phenomenon. Furthermore, we show that saturation of aqueous NaHCO3 electrolytes with CO2, as opposed to Ar, induces more frequent and pronounced water reorientation in the diffuse double layer, characterized by less ice-like ordering and increased randomness. These findings provide novel insights into the dynamic nature of the EDL and its synergistic role in electrocatalysis, establishing a paradigm to better understand, and thus optimize electrochemical systems.
Thermodynamic model for predicting progress of equilibrium limited reactive crystallizations
Authors: Kamat Kartik , Korde Akshay , Lathrop Stephen , Yang Cassie , Dunn Travis , Bulutoglu Pelin , Kallemeyn Jeffrey , Pohlman Daniel , Kelkar Manish , Nere Nandkishor
Published: November 2024

Reactive crystallizations enable process streamlining by combining reaction and crystallization together in one processing step. In many cases, reactive crystallizations could be equilibrium limited due to the inherent nature of the participating chemical species. There is a need to understand the rate of generation of supersaturation in such crystallizations to develop purification and particle engineering strategies. The delivery burden on reactive crystallizations is immense if they are a part of the terminal Active Pharmaceutical Ingredient (API) synthesis and isolation. In this article, we discuss reactive crystallization for an API and develop a thermodynamic model to predict the progress of equilibrium limited reactive crystallizations. We discuss in detail the formulation of the model and demonstrate that the model can successfully be applied to the crude reaction mixture. The framework discussed in this work can be implemented in trivial spreadsheets and could be readily applied to model various equilibrium limited reactive crystallizations.
Predicting the Strength of Composites with Computer Vision Using Small Experimental Datasets
Authors: Lai Po-Hao , Gomez Enrique , Vogt Bryan , Reinhart Wesley
Published: November 2024

Composite materials offer versatile properties readily tailored to diverse applications, yet predicting their mechanical behavior remains challenging due to the complex interplay between morphology and performance. Here, we address these challenges by leveraging convolutional neural networks (CNNs) to analyze X-ray computed tomography (CT) images of cold-sintered polymer-ceramic composites for correlation with mechanical performance. Morphological features as inputs for traditional machine learning models yielded limited predictive accuracy. Application of transfer learning from pretrained CNNs improved prediction accuracy. The model was refined with Bayesian hyperparameter optimization and ensemble learning techniques to achieve R2 values of up to 0.94 on unseen data. Additionally, we utilized the Z-stack nature of X-ray CT imaging -- where multiple 2D slices from a 3D dataset provide additional insights -- to apply a meta-learning approach for final predictions. This method enabled the prediction of intrinsic 3D properties from 2D slices that improved R2 values to 0.95. This work demonstrates alternative approaches with machine learning using small datasets to uncover morphology-structure-property relationships in composites and highlights the potential of computer vision in property predictions for materials development.
Solution Thermodynamics of L-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations
Authors: Bachtiger Fabienne , Rahimee Aliff , Li Lunna , Salvalaglio Matteo
Published: November 2024

Efficiently obtaining atomic-scale thermodynamic parameters characterizing crystallization from solution is key to developing the modeling strategies needed in the quest for digital design strategies of industrial crystallization processes. Based on the thermodynamics of crystal nucleation in confined solutions, we develop a simulation framework to efficiently estimate the solubility and surface tension of organic crystals in solution from a few unbiased molecular dynamics simulations at a reference temperature. We then show that such a result can be extended with minimal computational overhead to capture the whole solubility curve. This enables an efficient and self-consistent estimate of the solubility and limit of solution stability associated with crystal nucleation in molecular systems from equilibrium molecular dynamics without requiring sophisticated free energy calculations. We apply our analysis to investigate the relative thermodynamics stability and aqueous solubility of the α and β polymorphs of L-Glutamic acid. Our analysis enables an efficient appraisal of emergent ensemble properties associated with the thermodynamics of nucleation from solutions against experimental data, demonstrating that while the absolute solubility is still far from being quantitatively captured by an off-the-shelf point charge transferable forcefield, the relative polymorphic stability and solubility obtained from finite temperature simulation are consistent with the experimentally available information on glutamic acid. We foresee the ability to efficiently obtain solubility information from a limited number of computational experiments as a key component of high-throughput computational polymorph screenings.
A carbon cathode for lithium mediated electrochemical ammonia synthesis
Authors: Burdis Craig , Tort Romain , Winiwarter Anna , Barrio Jesús , Titirici Magda , Stephens Ifan
Published: November 2024

To introduce the potential for tuneability of the cathode in lithium mediated ammonia synthesis, we report a carbon cathode which produces ammonia at a Faradaic efficiency of 37 %. This provides a basis to optimise properties of carbon electrodes to achieve high current densities and Faradaic efficiencies.
Investment attractiveness of Ukraine during the war
Authors: Husieva Nataliia , Niemets Oleksii
Published: November 2024

The war ongoing in Ukraine since early 2014, and especially the full-scale Russian invasion from February 24, 2022, has led to destruction on a colossal scale. According to the World Bank, post-war reconstruction in Ukraine will require at least 486 billion USD. Attracting such an amount is impossible without private investments, philanthropic funds, and various foundations. The EU is striving to attract investments to Ukraine now, without waiting for the end of the war. Thus, creating a favorable investment climate and, accordingly, enhancing Ukraine's investment attractiveness are exceptionally urgent tasks. Without addressing these, the country's recovery is nearly impossible. This article aims to analyze the investment attractiveness of Ukraine under the conditions of a prolonged war (2014-2023). It examines the dynamics of the investment attractiveness index and the evaluation of Ukraine's investment climate by both international and domestic investors throughout the years of the Russian-Ukrainian war (2014-2023); it identifies positive and negative factors that have influenced and continue to influence the investment climate throughout this period; and it reveals the dynamic trends in the volumes of direct foreign and capital investments injected into the state's economy over the last decade.

It was found that during the years 2014-2023, Ukraine's investment attractiveness index never reached a positive zone – above 4 points, constantly remaining in the negative zone – below 3 points. Only in the years 2017-2018 did the index reach a neutral zone, slightly exceeding 3 points. Overall, it can be said that negative factors predominated in shaping the investment climate in Ukraine during 2014-2023, resulting in its unfavorable assessment by both international and domestic investors. The main obstacles for investors have been the ongoing war since 2014 and associated risks, high levels of corruption, the shadow economy, shadow employment, and illegal business activities, a high level of oligarchization of power and bureaucratization of business processes, a weak judicial system, financial instability, high tax and administrative pressure on businesses, low purchasing power of the population, political instability, slowness and low effectiveness of reforms, and the absence of effective legislation to support and protect investments.
Ethnofestivals in Chernivtsi Region as Indicators of Polyethnic Identity and Components of Community Development Potential
Authors: Kisil Roman
Published: November 2024

This article examines the spatio-temporal (historical-geographical) features of holding ethnofestivals in the Chernivtsi region, which are important indicators of its features such as polyethnicity and ethno-contact. Such events not only celebrate the cultural heritage of various ethnic communities living in the region but also serve as significant indicators of the ethno-cultural potential for the development of individual settlements, territorial communities, territories, and the region as a whole. It is also worth emphasizing the importance of holding ethnofestivals in the cross-border region, as it expands the inflow of investments into the region, as well as the possibility of jointly organizing such events between Ukraine, Romania, and Moldova.

Many ethnocultural festivals of poetic, ethnographic, artistic, spiritual, gastronomic, and other directions are held in the Chernivtsi region. The largest number of ethnofestivals is held in the regional center – the city of Chernivtsi. However, due to the COVID-19 pandemic, which has been ongoing since March 2020, and immediately after the start of a full-scale war with the Russian Federation, the number of held ethnofestivals has decreased significantly. Festivals such as "Bukovynska Malanka" ("Malanka Fest"), the ethno-spiritual festival "Onova-fest", "International Hutsul Festival", "Colors of Storozhinechchyna", and others were practically not held in those years. However, despite the difficulties, ethnofestivals like the ethno-festival of theatrical art "Golden Applause of Bukovyna", the poetry festival "Meridian Czernowitz", "Tulip Field", "Pumpkin Field", and others are still being held.

Each ethnographic festival has its own characteristics of being held both in Ukraine in general and in the region in general, which relate not only to the venue, meaningful content, but also to the peculiarities of the terrain and weather conditions, seasonality of the climate. Another important factor is the number of festivals and the ability of the infrastructure to meet the needs of tourists.

It should be noted that each ethnofestival held in the Chernivtsi region is primarily aimed at uniting different ethnic groups of the population of the multi-ethnic region, as well as popularizing the material and spiritual culture, ethno-landscapes of Northern Bukovina, and Northern Bessarabia. Ukrainians, Romanians, and Moldovans, who have compact settlements in the region, are the most active in holding ethnofestivals, which gives reason to call the region an ethno-contact area.
Modeling and Visualization of Complex Shaped Surfaces Using Interpolation Curves
Authors: Konopatskiy E.V. , Bezdytniy A.A.
Published: November 2024

This article presents an approach to modeling and visualizing surfaces of complex shapes using interpolation curves with predetermined geometric properties. A modified Bezier curve of n-order was used as interpolation curves. Modification of a Bezier arc into an interpolation curve is possible both with and without preserving tangents. When preserving tangents, the Bezier arc retains its properties as a contour arc and acquires the ability to pass through preset points. The considered modification is possible in several variations: universal, based on the uniform distribution of the parameter during the modification process, and adaptive, when the parameter values are adapted to the initial data. The use of interpolation curves makes it possible to implement a special case of the moving simplex method, an analogue of which in geometric modeling and computer-aided design systems is the section operation (or lofting). The difference is that a continuous curve is used as a generating surface instead of a piecewise one. To ensure the functionality of such a connection, we give examples of models of the surface of an onion dome and a vase using various guides. An analysis of the obtained results was carried out. The introduction of research results into CAD/CAM will significantly expand their tools in terms of shape formation and visualization of surfaces and bodies that have predetermined geometric requirements.
MODELO DE GESTIÓN DE CALIDAD DE LA EMPRESA PÚBLICA DE AGUAS POTABLE Y ALCANTARILLADO DE RIOBAMBA, ECUADOR
Authors: Hernández José Armando Estrada , Espinoza Magdala de Jesús Lema , Teheran Harold Elbery Escobar , Quintero Frank Ángel Lemoine
Published: November 2024

Objetivo: Aplicación de un modelo de gestión de calidad de vida laboral, que propicia un elevado desempeño empresarial y la efectividad en la prestación de los servicios de la empresa pública de aguas potable y alcantarillado (Ep-Emapar) del cantón Riobamba, provincia de Chimborazo, de Ecuador.
 
Marco Teórico: En este tema se presentan los principales conceptos y teorías que sustentan la investigación. Granados I. (2011) el “término calidad de vida laboral tuvo sus orígenes en una serie de conferencias patrocinas al final de los años 60 y comienzos de los 70 por el Ministerio de Trabajo de los EE.UU. y la Fundación FORD.
 
Método: Las tendencias metodológicas para evaluar la calidad de vida combinan enfoques cuantitativos y cualitativos, cada uno contribuyendo al desarrollo de instrumentos, indicadores y escalas que buscan abarcar la mayor cantidad de dimensiones posibles, dada la naturaleza multidimensional de este concepto. Entre los materiales y métodos y de modo general nos enfocaremos en aspectos que ofrecen, luego de su aplicación, los resultados obtenidos.
 
Resultados y Discusión: El análisis de los resultados muestra fortalezas en bienestar físico y emocional, y desarrollo personal; sin embargo, existe una necesidad de mejorar en inclusión social, relaciones interpersonales y autodeterminación, lo que limitaría la cohesión y motivación del equipo.
 
Implicaciones de la Investigación: Esta investigación permite identificar áreas clave de mejora en la calidad de vida laboral, como inclusión social, relaciones interpersonales y autodeterminación.
 
Originalidad/Valor: Este estudio aporta un modelo de gestión innovador para mejorar la calidad de vida laboral en EP-EMAPAR, optimizando el desempeño y bienestar del personal, y generando un impacto positivo en el servicio público y la comunidad.