bluuebunny/crossref_metadata_2025 huggingface dataset:
Xanthogranulomatous orchitis combined with contralateral acute pyogenic orchitis: a rare case report
Authors: Dai Yu , Meng Yan-Hu , Li Ying-Yi , Liu Shuang-Ning
Published: October 2024

Xanthogranulomatous orchitis is a chronic, non-neoplastic inflammation that is quite rare. In this paper, we discuss the case of a 79-year-old male patient who presented with bilateral scrotum swelling and dysuria that persisted for two weeks. Despite two weeks of anti-infection treatment, the patient's symptoms persisted, leading to a decision to perform transurethral prostate resection and bilateral orchiectomy after careful consideration. After the surgery, the postoperative pathology indicated that the patient had xanthogranulomatous orchitis on the left side and acute positive orchitis with hemorrhage on the right side. Fortunately, three months after the procedure, the patient experienced no negative events and was pleased with the postoperative results.
Heat-Equation-Based Smoothing Homotopy Method for Nonlinear Optimal Control Problems
Authors: Pan Binfeng , Ran Yunting , Qing Wenjie , Zhao Mengxin
Published: October 2024

This paper presents a new heat-equation-based smoothing homotopy method for solving nonlinear optimal control problems with the indirect method. The surrogates, derived from the heat equation solution, are first incorporated into the necessary conditions as replacement of the terminal state and costate variables. The homotopy process is then applied to the heat conduction time: a longer time results in a more uniform temperature distribution and greater stability against initial temperature variations, thereby making the corresponding homotopy problem much easier to solve; zero time implies no heat conduction and reverts to the original problem. Furthermore, capitalizing on the heat equation’s boundedness characteristic, an efficient approach for determining the hypersensitive parameters is proposed, thus obviating the necessity of manual tuning. Challenging numerical examples are provided to demonstrate the superior performance of the proposed method, indicating that its convergence and efficiency are significantly enhanced compared to the original smoothing homotopy methods.
Influence of Transverse Normal Strain on Buckling and Vibration of Sandwich Plates
Authors: Gajbhiye Param D. , Yelve Nitesh P. , Ghugal Yuwaraj M. , Das Avik K.
Published: October 2024

This study presents the buckling and free vibration behavior of simply supported square and rectangular sandwich plates. A third-order shear deformation theory considering both the transverse shear and normal deformations is used. The condition of zero transverse shear stresses on the top and bottom surfaces of the plate is satisfied. Hence, the present theory does not require the shear correction factor generally associated with the first-order shear deformation theory. Governing equations and boundary conditions are obtained using the principle of minimum potential energy. The closed-form solutions of simply supported sandwich plates are obtained. The effect of the side-to-thickness ratio and plate aspect ratio on buckling and free vibration responses of simply supported square and rectangular sandwich plates is examined. Parametric effects of face sheet thickness ratios and load factor upon the critical buckling load for uniaxial and biaxial buckling analysis of square and rectangular sandwich plates for different staking sequences are studied. All numerical solutions are obtained using MATLAB® programs. The results obtained from the present theory are compared with those from classical plate theory, first-order shear deformation theory, higher-order shear deformation theories, and the exact three-dimensional elasticity solutions as applicable.
Pipeline Design for Venus Mass Spectrometer Using Axial Dispersion Residence Time Distributions
Authors: Yew Alvin G. , Malespin Charles A. , Garvin James B.
Published: October 2024

Precision atmospheric measurements from the Deep Atmosphere Venus Investigation of Noble Gases, Chemistry, and Imaging (DAVINCI) mission will be used to describe columnar chemical variations for a broad range of atomic masses, relative abundances of trace species, and isotope ratios of noble gases. The gas processing system (GPS) in DAVINCI’s Venus Mass Spectrometer (VMS) is responsible for transferring and enriching gases delivered to the quadrupole mass spectrometer (QMS) at the heart of VMS. Flow simulations were performed with simplified computational and analytical models to inform trade studies and examine the nuances of timestamping samples admitted into the QMS. We evaluate the statistical latency of samples in relation to the altitudes from which they would be retrieved. Samples are considered concomitant when the residence time of the atmosphere is minimized and can be mapped to a corresponding altitude range. By computing the fraction of fluid parcels with science-compliant residence times, preliminary results indicate that the GPS could operate at 95% measurement concomitance with altitude on average. The method applies to laminar pipe flow without convective mixing, diffusion, or secondary friction losses. For continuous sampling, targeting a high level of concomitance alleviates some aspects of data uncertainty, including altitude (i.e., temporal) smearing.
The Power of a Brand: Paramount, Heartland Narrowcasting, and Taylor Sheridan’s Yellowstone
Authors: Sperling Joshua
Published: October 2024

Taylor Sheridan’s Yellowstone is, above all, the story of a brand. By situating the popular series in relation to both the streaming and culture wars, as well as a related schism in academic media studies, this article proposes that the political economy of media corporations and the narrative aesthetics of media texts must be understood in tandem. As the Paramount Network’s signature property, Yellowstone manifested the channel’s demographic mission to include women and “narrowcast” to heartland viewers. By sophisticated generic and narratological innovations, Yellowstone went further to create an aesthetic protocol of brand loyalty where the process of branding, at once ancient and modern, physical and symbolic, was made self-consciously central to the show’s redescription of rural cowboying as a cultural identity and marketable lifestyle. The show’s intertwining of branding and belonging, as well as its vigorous use of product placement and merchandising, modifies prior assumptions in the field of franchise studies. In the gap between brand synergy and brand dilution, Yellowstone presents itself as a paradigmatic case study for the new imbrications of narrative entertainment, commodity fetishism, and identitarian politics.
The Marriage Debate, Mona Caird and Her Feminist Radicalism
Authors: Chi Haonan
Published: October 2024

New Woman scholarship presents Mona Caird as a radical marriage reformer and emphasises how she challenged the patriarchal structure of Victorian marriage norms. However, this paper demonstrates Caird’s radicalness was not a challenge to marriage norms, but an attack on legal, cultural, and religious restrictions on womanhood. Caird developed her radical arguments through her interaction with her mentor John Stuart Mill, the New Woman novelist Sarah Grand, and the influential Victorian anti-feminist writer Elizabeth Lynn Linton. This paper explores her relationship with these three writers regarding their thoughts on marriage, based on the study of her novels The Daughters of Danaus (1894) and The Wing of Azrael (1889), and the collection of her journalistic articles The Morality of Marriage (1897). Caird differed from these three writers by arguing for a more liberal and equal gender relationship, resisting eugenic theory, and challenging anti-feminist arguments. Caird was an undisciplined New Woman writer not only in the sense of her feminist stance but also her critical engagement with the patriarchal discourses of gender and class relationship.
Constitutional Rights of Women in Ghana: An Expansion of the Legal Framework
Authors: Fiattor Ethel
Published: October 2024

The research paper elucidates the expansion of the legal framework of women’s rights in Ghana to address all forms of discrimination against them. The article considers a three-fold reform process, including a constitutional reform to influence the enactment of an extensive parliamentary Act either domesticating the Maputo Protocol or incorporating its principles. The article acknowledges the existence of some legislation on specific forms of discrimination against women and advocates that these may support the proposed comprehensive Parliamentary Act. The third reform process considers strategic litigation as a means of implementation and compliance.
Gait analysis and clinical outcomes of anterior and lateral approach total hip arthroplasty: A prospective randomized study
Authors: Samir Karim , Mahmoud Ahmed N. , Ibraheem Amr , Eid Ahmed S. , Ahmed Mai A. , Mahmoud Amr K. , Gameel Saleh
Published: October 2024

Objectives:

This study compared the lateral and direct anterior approaches (DAAs) for total hip arthroplasty (THA) regarding gait analysis and post-operative outcomes.

Methods:

Patients undergoing THA for osteonecrosis or primary osteoarthritis were randomized to either the lateral or DAA. Standardized surgical procedures and implants were used. Gait analysis, including temporal distance parameters, kinetics, and kinematics, was conducted at 6 weeks, 3 months, and 18 months.

Results:

Thirty-four patients (16 lateral, 18 anterior) participated, with comparable demographics. At 6 weeks, the anterior approach group had significantly higher Harris hip scores, improved gait speed, greater hip extension and external rotation moments, higher peak hip abduction angle, and reduced peak hip extension angle. The lateral approach (LA) group showed decreased hip abduction and internal rotation moments. By 3 and 18 months, outcomes were similar between groups.

Conclusion:

The anterior approach facilitates faster rehabilitation at 6 weeks, but outcomes converge with the LA by 3 and 18 months postoperatively.
STRESS-INDUCED HYPERTHERMIA (LITERATURE REVIEW)
Authors: KRAVETS O.V , PLOSHCHENKO YU.O. , YEKHALOV V.V.
Published: October 2024

Stress-induced hyperthermia (SIH) is a physiological response of the body to psychological stress. Currently, 88 % of the population is in a state of chronic stress. Psychogenic hyperthermia is more common in young women. Psychogenic fever is not associated with an immunological inflammatory process, there is no increase in inflammatory mediators. The mechanism of the development of stress-induced hyperthermia is the activation of the sympathoadrenal system, vasoconstriction, an increase in the level of corticosterone and the thermogenesis of brown fat. Constant sympathetic stimulation leads to the formation of thermogenin-expressing loci in white adipose tissue. Dopaminergic and noradrenergic compounds do not affect the intensity of hyperthermia. Taking nonsteroidal analgesics does not affect this type of hyperthermia. Antipsychotics are ineffective for psychogenic hyperthermia. Effective drugs that have anxiolytic properties, which significantly reduce the basal body temperature when the dose is increased. Serotonergic receptors play a key role in modulating behavioural, autonomic, and endocrine responses to stress. Effective GABA agonists and antidepressants. For the treatment of the chronic variant of SIH, the use of fluoxetine is recommended. Psychoeducation is used as non-medicinal methods of treating functional fever; psychotherapy with an adjustment environment (verbal or non-verbal release of unreacted negative emotions and conflicts); cognitive-behavioral or other psychological therapy, meditation, relaxation training; yoga and practices aimed at reducing stress and mental disorders.
THE PIPERACILLIN/TAZOBACTAM ROLE IN THE TREATMENT OF COMPLICATED INTRA-ABDOMINAL INFECTIONS (CIAI) IN UKRAINIAN HOSPITALS: 40 CLINICAL CASES SERIES ANALYSIS
Authors: BIELKA K.Y , FOMINA G.A. , GONCHARENKO O.V , ZGRZHEBLOVSKA L.V , KOYCHEV E.A. , MALYSH I.R. , SOLARIK S.O.
Published: October 2024

Resume. Antibiotic therapy is one of the key components of complicated intra-abdominal infection (cIAI) treatment. The challenge of effective treatment of cIAI is early recognition, adequate source control, appropriate antibacterial therapy, and fluid resuscitation in patients with sepsis. According to WHO recommendations, piperacillin / tazobactam is the first-line antibiotic for the treatment of complicated intra-abdominal infections, although it used quite rare as the first-choice agent in Ukraine.
Materials and methods: Analysis was conducted in the period from December 1, 2022 to June 30, 2023. The research centers were 4 health care facilities: Communal non-commercial enterprise “Kyiv City Clinical Hospital of Emergency Medical Care”, Emergency medical care hospital of Vinnytsia, Communal noncommercial enterprise “Odesa Regional Clinical Hospital of the Odesa Regional Council”, Communal non-commercial enterprise ”Kyiv City Clinical Hospital №4”. After inclusion in the research, patients were prescribed empiric therapy with piperacillin/tazobactam (Refex) and patient data were entered into a form. The results of drug therapy were recorded before the start of therapy (day 0), on the 3-rd day after the start of therapy and on the 6th day after the start of therapy.
Results: 40 patients were included in the research. The most common pathogens cultured from patients’ wounds were: 24 cases (60 %) from the "ESKAPE" group: E. Coli 9 cases (22.5 %), S. Aureus 1 case (2.5 %), St. Haemolyticus accounted for 3 cases (7.5 %), Kl. Pneumonia 4 cases (10 %), Acinetobacter spp. 1 case (2.5 %) of Ps. Aeruginosa 3 cases (7.5%), Enterobacter 1 case (2.5 %), Enterobacter cloaceae accounted for 2 cases (5 %). Other pathogens were cultured in 16 cases. Pathogens sensitivity was as follows: 2 cases (5 %) were sensitive to amoxicillin clavunate, 3 cases (7.5 %) were sensitive to ampicillin and cefepime, 4 cases (10% of pathogens) were sensitive to ceftriaxone, 12.5 % of pathogens were sensitive to imipenem and clindamycin (5 cases each), 7 cases were sensitive to amikacin (17.5 %). 47.5 % of flora (19 cases) were sensitive to piperacillin/tazobactam. Pan-resistant strains that were not sensitive to any of the studied drugs accounted for 37.5 % (15 cases).
Conclusions: Therapy with piperacillin / tazobactam (Refex) in all analyzed clinical cases was evaluated by doctors as effective and safe. All patients survived and were discharged from the hospital, none of them developed sepsis or acute kidney injury. Among the analyzed cases, the sensitivity to piperacillin/tazobactam was the highest.
От эмергентного обучения к образовательной блокчейн-системе
Authors: Мишота И.Ю.
Published: October 2024

В статье автор на основе анализа понятийного и терминологического научного аппарата, а также отечественного и зарубежного опыта приходит к выводу о необходимости уточнения понятия эмергентности в образовательном процессе. Рассматриваются необходимые и достаточные условия перевода эмергентного обучения на уровень блокчейн-системы.
Вторичные метаболиты растений: распространение, история изучения, практическое применение
Authors: Загоскина Н.В. , Назаренко Л.В.
Published: October 2024

В статье говорится об одной из особенностей растений — образовании в них соединений вторичного обмена, имеющих высокую биологическую активность. Это стало основой применения многих лекарственных растений уже с давних времен. В настоящее время многие из этих веществ являются экономически значимыми продуктами и используются в пищевой, фармакологической и косметической промышленности. Также в статье рассказывается о взаимосвязи между первичным и вторичным метаболизмом растений, распространении в них этих биологически активных веществ, истории их изучения и практическом применении.

The article considers one of the features of plants — the formation in them of compounds of secondary metabolism that have high biological activity. It became the basis for the use of many medicinal plants since ancient times. Currently, many of these substances are economically important products and are used in the food, pharmacological, cosmetic industry. The article also describes the relationship between primary and secondary metabolism of plants, the distribution in them of these biologically active substances, the history of their study and practical application.
Экологическая тропа как одна из форм экологического воспитания и образования
Authors: Гордиянова Г.В. , Лаптева И.В.
Published: October 2024

В статье дается понятие экологической тропы, рассматриваются проблемы экологического образования и воспитания, а также экотуризма в Северо-Казахстанской области. Проанализированы трудности в сфере развития экологического туризма и намечены пути их возможного преодоления. Рассматриваются формы организации и этапы экологической тропы, а также проблемы в развитии продуктивной деятельности через исследовательскую и проектную деятельность участников на основе учебной экологической тропы. Изучены типы, задачи, этапы организации экологической тропы.

The article gives the concept of an ecological path. It deals with the problems of ecological education and upbringing, as well as ecotourism in the North Kazakhstan region. The authors analyzed the difficulties in the sphrere of development of ecological tourism, and outlined ways of their possible overcoming. The forms of organization and stages of the ecological path, as well as problems in the development of productive activities through research and project activities of the participants on the basis of the educational ecological path are considered. The types, tasks, stages of the organization of the ecological path were studied.
Особенности национальной политики Белого движения
Authors: Нефедов А.Ю.
Published: October 2024

В статье рассматривается попытка привлечения на сторону Белого движения для борьбы с большевиками новообразованных государств, территории которых входили в состав бывшей Российской империи.

The article deals with an attempt to invite to the side of the White movement the new states whose territories were part of the former Russian empire to fight the Bolsheviks.
СЛОВЕСНЫЙ ОБРАЗ КАК СТРУКТУРНАЯ ЕДИНИЦА В ХУДОЖЕСТВЕННОМ ТЕКСТЕ
Authors: Халикова Н.В.
Published: October 2024

Статья посвящена изучению словесного художественного образа в структурносемантическом аспекте. Рассматривается словесный образ как целостная единица текста (произведения), как реализованная через систему образных констант модель восприятия (текст вообще) и как символический знак, который подобен слову и является элементом словаря языка художественной литературы. Структура словесного образа может быть описана как система соотносимых образных констант и образных парадигм. Устойчивые когнитивные метафоры участвуют в хранении и передаче прагматической информации и создании культурноисторического контекста.

The paper looks into a verbal image from the structural and semantic perspective. The verbal image is viewed as part of a text, a complex syntactic phenomenon. It is argued that verbal images of similar semantics form cognitive perception classes: landscape, interior, portrait, action, state, etc. Contentwise a verbal image is an individual model of perception based on value constants, which is adapted by an author / narrator to an idiosyncratic map of the world. In literature verbal images take shape of I. S. Turgenevs and I. A. Bunins landscapes, portraits by A. P. Chekhov or V. V. Nabokov. The imagery constant X is smiling / laughing is a stable formal semantic element of description, yet variability of speech turns it into a verbal image. This view on the verbal image explains why the style of a certain writer becomes recognizable. Thus, a summer landscape is depicted di erently in terms of semantics and structure in works of any prominent writer: A. S. Pushkin, I. S. Turgenev, A. P. Chekhov, F. K. Sologub, etc. Still, the approach to describing a landscape is pretty much the same. Every writer arguably develops his / her own vision of some archetype of nature. As A. F. Losev pointed out, artistic form is a personality in the form of a symbol or a symbol in the form of a personality. The imagery of any fragment of any landscape is based on the same structural footing. Secondly, the verbal image is similar to a word and makes part of ction literature vocabulary. Its semantics can be de ned within the imagery framework: a ower a living being, light, space. Common cognitive metaphors are used to store and broadcast aesthetic phenomena in ction. Conceptual elds in prosaic and poetic language are built with the same basic structural descriptive units (imagery constants and frameworks). This approach to interpreting a verbal image makes the groundwork of the general theory of imagery and might be instrumental in analyzing the imagery of bigsize texts. In the last few decades imagery frameworks as semantic units of ction have been compiled in special dictionaries, e. g. Dictionary of poetic images by N. V. Pavlovich.
МОДЕЛИРОВАНИЕ РЕЖИМОВ РЕКТИФИКАЦИОННОЙ ОЧИСТКИ ПО РЕЗУЛЬТАТАМ АНАЛИТИЧЕСКОГО МОНИТОРИНГА СЫРЬЯ
Authors: Е. ТРОХИН В , М. БЕССАРАБОВ А , В. ТАТАРНИЦЕВА Е , В. ТРЫНКИНА Л
Published: October 2024

Разработана методология коррекции режима ректификационной очистки в технологии химических реактивов и особо чистых веществ по результатам аналитического мониторинга исходного сырья. На примере четыреххлористого углерода реактивной квалификации и изопропилового спирта особой чистоты проведены аналитические исследования влияния качества сырья на технологический режим процесса ректификации. На основе экспериментальных данных разработаны математические модели, связывающие значения флегмового числа и процента предгона с концентрацией лимитирующей примеси в сырье.

A methodology has been developed for correcting the rectification purification regime in the technology of chemical reagents and highly pure substances based on the results of analytical monitoring of feedstock. Using the example of reactive grade carbon tetrachloride and high-purity isopropyl alcohol, analytical studies of the influence of the quality of raw materials on the technological regime of the rectification process were carried out. Based on experimental data, mathematical models have been developed that relate the values of the reflux ratio and the percentage of preheat with the concentration of the limiting impurity in the raw material.
Machine Learning based Approach on Employee Attrition Prediction with an Emphasize on predicting Leaving Reasons
Authors: Engl Fabian , Herrmann Frank
Published: October 2024

Using Vitesco Technologies as an example, this article examines whether machine learning models are suitable for detecting employee attrition at an early stage, with the aim of uncovering underlying reasons for leaving. Nine different machine learning algorithms were examined: K-nearest-neighbors, Naive Bayes, logistic regression, a support vector machine, a neural network, a random forest, adaptive boosting, and two gradient boosting models. A three-way-holdout validation method was implemented to assess the quality of the results and measure both the f-score and the degree of model generalization. Initially, it was found that tree-based methods are best suited for classifying employees. A multiclass classification approach showed that under certain conditions it is even possible to predict the underlying leaving reasons.
Ausgestaltung eines digitalen Zwillings im Rahmen von Manufacturing-X
Authors: Alemayehu Yohannas , Jakobi Christian , Klink Max-Arthur , Weber Julius , Morelli Frank
Published: October 2024

Die Ausgestaltung von digitalen Zwillingen im Rahmen von Manufacturing-X eröffnet sowohl für Unternehmen in der Ausrüsterindustrie als auch für die Betreiber der Plattform erhebliche Chancenpotenziale. Für einen effektiven und effiziente Einsatz gilt es, zugehörige Rahmenbedingungen zu kennen und notwendige Schritte auf beiden Seiten für eine performante Umsetzung einzuleiten. Hierfür werden Lösungsmöglichkeiten, ausgewählte Geschäftsmodelle und ein eigens entwickeltes Vorgehensmodell zur Implementierung vorgestellt. Zur Ausgestaltung des Vorgehensmodells erfolgt eine detaillierte Behandlung der technischen Realisierung. Zur Schaffung von Anreizen werden Vorschläge aus anderen Bereichen zur effizienten Nutzung von Manufacturing-X aufgegriffen.
Hinreichende Spezifikation einer KI-Funktion am Beispiel Fußgängerschutz
Authors: Knie Bernhard , Kubica Stefan , Rocco Vittorio
Published: October 2024

Transparenz und Erklärbarkeit sind essenzielle Faktoren bei der Entwicklung sicherer KI-Modelle für den Fußgängerschutz. Dies ermöglicht nicht nur eine ver-besserte Akzeptanz, sondern fördert auch das Vertrauen der Nutzer in die präventiven Fähigkeiten dieser Systeme.
Die Integration von Sensoren, maschinellem Lernen und fortschrittlichen Algorithmen ermöglicht eine präzise Analyse von Fußgängerverhalten und Umge-bungsfaktoren. Dabei spielt die Echtzeitverarbeitung eine entscheidende Rolle, um schnell auf sich ändernde Situationen zu reagieren.
Zusätzlich zur Technologieentwicklung betont diese Analyse die Notwendigkeit strikter Sicherheitsmaß-nahmen, um potenzielle Risiken und Sicherheitslücken zu minimieren. Dazu gehören Sicherheitsprotokolle für die Datenspeicherung, den Modellschutz und den Zu-griff auf KI-Systeme.
Die Einhaltung gesetzlicher und ethischer Richtlinien ist ein weiterer wichtiger Aspekt. Regulatorische Vorgaben und ethische Standards sollen sicherstellen, dass KI-Technologien im Automobilsektor nicht nur sicher, sondern auch im Einklang mit gesellschaftlichen Werten und Normen eingesetzt werden.
A South African view of youth entrepreneurship in the epoch of digital transformation. A review of the book “Practical tools for youth entrepreneurs” (Palgrave Macmillan, 2024)
Authors: Ruban D. A.
Published: October 2024

The importance of youth entrepreneurship in the context of digital transformation makes it relevant to study its development. The article is a review of a new book on the promotion and support of young and aspiring entrepreneurs in the South African Republic. The book is characterized by novelty of views and considerable informative content. It is organized into three main parts comprising 9 chapters. Issues related to the conceptual vision of youth entrepreneurship and a large-scale initiative that was specifically designed and then piloted in the South African Republic to stimulate related activities have been addressed. The author of the peer-reviewed book emphasizes the importance of the university environment and the mechanisms formed in it, on the one hand, and entrepreneurs’ personal development, on the other. Recommendations on finding sources of funding and working with potential consumers of innovative products and services have been given. The book is written in lucid language, which is characteristic rather for educational literature, and is well illustrated. It is found to contain various references to digital transformation, and governance is considered in relation to both entrepreneurial firms created by entrepreneurs and youth entrepreneurship incentive schemes in general. The book contains interesting (including pedagogical) information that will also be useful to consider when establishing cooperation among the BRICS countries.
Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models
Authors: Olehnovics Edgar , Liu Yifei Michelle , Mehio Nada , Sheikh Ahmad , Shirts Michael , Salvalaglio Matteo
Published: October 2024

Finite-temperature lattice free energy differences between polymorphs of molecular crystals are fundamental to understanding and predicting the relative stability relationships underpinning polymorphism, yet are computationally expensive to obtain. Here, we implement and critically assess machine-learning-enabled targeted free energy calculations derived from flow-based generative models to compute the free energy difference between two ice crystal polymorphs (Ice XI and Ic), modelled with a fully flexible empirical classical force field. We demonstrate that even when remapping through an analytical reference distribution, such methods enable a cost-effective and accurate calculation of free energy differences between disconnected metastable ensembles when trained on locally ergodic data sampled exclusively from the ensembles of interest. Unlike classical free energy perturbation methods, such as the Einstein crystal method, the targeted approach analysed in this work requires no additional sampling of intermediate perturbed Hamiltonians, offering significant computational savings in the system sizes compared in this work. To systematically assess the accuracy of the method, we monitored the convergence of free energy estimates during training by implementing an overfitting-aware weighted averaging strategy. By comparing our results with ground-truth free energy differences computed with the Einstein crystal method, we assess the accuracy and efficiency of two different model architectures, employing two different representations of the supercells degrees of freedom (Cartesian vs. quaternion-based). We conduct our assessment by comparing free energy differences between crystal supercells of different sizes and temperatures and assessing the accuracy in extrapolating lattice free energies to the thermodynamic limit. While at low temperatures and in small system sizes, the models perform with similar accuracy, we note that for larger systems and high temperatures, the choice of representation is key to obtaining generalisable results of quality comparable to that obtained from the Einstein crystal method. We hope the current work to be a useful stepping stone towards efficient free energy calculations in larger, more conformationally flexible systems.
Surface Structure-Dependent Oxidation of 5-Hydroxymethylfurfural on Gold Single-Crystal Electrodes: Insights into Catalytic Activity and Selectivity
Authors: Chico-Mesa Lorena , Rodes Antonio , Arán-Ais Rosa M. , Herrero Enrique
Published: October 2024

The selective electrochemical oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-furandicarboxylic acid (FDCA) holds transformative potential for advancing sustainable, bio-based polymer production. In this study, we unveil the pivotal role of gold single-crystal electrode surface orientation in directing HMF oxidation pathways under alkaline conditions. Using cyclic voltammetry, we systematically evaluated the oxidation behaviour on Au(111), Au(100), Au(110), Au(311), Au(331), and Au(210) surfaces. Our findings reveal that Au(111) and Au(100) surfaces exhibit superior catalytic activity for the complete oxidation to FDCA, while Au(110) promotes the selective formation of 5-hydroxymethyl-2-furancarboxylic acid (HMFCA). These differences in activity are closely linked to the crystallographic structure, influencing adsorption energies and reaction intermediates. In situ infrared reflection absorption spectroscopy (IRRAS) and attenuated total reflectance (ATR) spectroscopy provided direct molecular insights, identifying distinct vibrational signatures of intermediates and products. This study highlights the critical role of electrode surface structure in tuning reaction efficiency and selectivity, paving the way for more efficient catalytic processes in green chemistry.
Water-induced Switching in Selectivity and Steric Control of Activity in Photochemical CO2 Reduction Catalyzed by RhCp*(bpy) Derivatives
Authors: Lee Dongseb , Yamauchi Kosei , Sakai Ken
Published: October 2024

Photocatalytic reduction of CO2 to formic acid (HCOOH) was investigated in either organic or aqueous/organic media by employing three water-soluble [RhIIICp*(LH2)Cl]+ (LH2 = n,n’-dihydroxy-2,2’-bipyridine; n = 4, 5, or 6) in the presence of [Ru(bpy)3]2+, 1,3-dimethyl-2-phenyl-2,3-dihydro-1H-benzo[d]imidazole (BIH) and triethanolamine (TEOA). Through studying the electron-donating effects of two hydroxyl groups introduced to the bipyridyl ligand, we found that the substituent positions greatly affect both the catalytic efficiency and selectivity in CO2 reduction. More importantly, the HCOOH selectivity shows a dramatic increase from 14% to 83% upon switching the solvent media from pure organic to aqueous/organic mixture, where the H2 selectivity shows a reverse phenomenon. The enhanced HCOOH selectivity and the drastic decrease in the H2 yield are well rationalized by the fact that the catalytic CO2 hydrogenation is not only driven photochemically via the attack of RhIII(H)Cp*(LH2-•) on CO2 but also partly bypassed by a dark H2 addition reaction yielding [RhIII(H)Cp*(L)]- from [RhIIICp*(L)Cl]+, which was also separately investigated under the dark conditions. Combination of experimental and theoretical approaches were made to clarify the pKa values of catalyst intermediates together with the abundant species responsible for the major catalytic processes. Our DFT studies unveil that the exceptionally large structural strain given by the steric contacts between the 6,6’-dihydroxyl groups and the Cp* moiety plays a significant role in bringing about an outstanding catalytic performance of the 6,6’-subsituted derivative. The intrinsic reaction coordinate calculations were carried out to clarify the mechanism of hydride transfer steps leading to generate formate together the heterolytic H2 cleavage steps leading to afford the key hydridorhodium intermediates. This study represents the first report on the water-induced high selectivity in CO2-to-HCOOH conversion, shedding a new light on the strategy to control the efficiency and selectivity in the catalysis of CO2 reduction.
FEP-SPell-ABFE: An Open-Source Automated Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
Authors: Li Pengfei , Pu Tingting , Mei Ye
Published: October 2024

The binding affinity between a drug molecule and its target, measured by absolute binding free energy (ABFE), is a crucial factor in the lead discovery phase of drug development. Recent research has highlighted the potential of in silico ABFE predictions to directly aid drug development by allowing for the ranking and prioritization of promising candidates. This paper introduces an open-source Python workflow called FEP-SPell-ABFE, designed to automate ABFE calculations with minimal user involvement. The workflow requires only three key inputs: a receptor protein structure in PDB format, candidate ligands in SDF format, and a configuration file (config.yaml) that governs both workflow and molecular dynamics simulation parameters. It produces a ranked list of ligands along with their binding free energies in Comma-Separated Values (CSV) format. The workflow leverages SLURM (Simple Linux Utility for Resource Management) for automating task execution and resource allocation across modules. A usage example and several benchmark systems for validation are provided. The FEP-SPell-ABFE workflow, along with a practical example, is publicly accessible on GitHub at https://github.com/freeenergylab/FEP-SPell-ABFE, distributed under the MIT License.
Integración de tecnologías móviles y diagnóstico vehicular: una aplicación para la industria 4.0
Authors: Andrade Grisel F. , Ruiz Frank A. , Delgado M. Álvaro
Published: October 2024

Este trabajo presenta el desarrollo de una aplicación móvil para sistemas operativos Android diseñada para realizar diagnóstico y análisis de actividad vehicular sobre un sistema de automoción. La aplicación aprovecha las capacidades de comunicación bluetooth para establecer conexión con una interfaz ELM327, la cual actúa como un intérprete de los datos del sistema de diagnóstico a bordo del vehículo (OBD-II) a través del protocolo de comunicación serial RS-232. Se usaron comandos AT para transmitir la información requerida y obtener datos de cada PID (Parámetro de Identificación- por sus siglas inglés) solicitado; además, la aplicación integra comunicación con el módulo celular GPS interno del dispositivo móvil para la adquisición del posicionamiento global del vehículo en tiempo real. A diferencia de las aplicaciones disponibles en la actualidad, que suelen ofrecer funcionalidades desagregadas, este desarrollo permite la adquisición simultánea de variables del motor, datos de posicionamiento global y el almacenamiento de esta información en un solo sistema, ofreciendo una solución integral de monitoreo del estado funcional del vehículo y permitiendo a los usuarios leer códigos de error o DTC (Diagnostic Trouble Code- por sus siglas en inglés), visualizar datos del motor en tiempo real, registrar la ruta recorrida por el vehículo, visualizar la ubicación del vehículo sobre un mapa, generar informes de diagnóstico, etc. Algunas de las ventajas de la aplicación incluyen la facilidad de uso y accesibilidad para usuarios sin experiencia técnica, apoyo en la toma de decisiones informadas sobre el mantenimiento del vehículo, utilidad para talleres mecánicos, empresas de transporte y conductores individuales, entre otras. Se espera que esta aplicación tenga un impacto positivo en la industria automotriz al democratizar el acceso a la información y promover la innovación tecnológica.
Pathways to Enhance New Quality Productivity in New Liberal Arts Education Through Artificial Intelligence
Authors: Yang Yang
Published: October 2024

This paper explores the pathways through which artificial intelligence (AI) enhances new quality productivity in new liberal arts education. By analyzing the role of AI in personalized learning, interdisciplinary integration, and the application of virtual reality/augmented reality technologies, it reveals how AI technology promotes the development of students’ innovative capabilities and productivity in the context of new liberal arts education. The study shows that AI is not only a technical tool but also a driving force for transforming educational models and fostering knowledge innovation. Further exploration of the deep integration of AI and new liberal arts education is necessary to promote comprehensive social progress.
Deep Learning-Based Stock Price Prediction Using LSTM Model
Authors: Mao Jiayi , Wang Zhiyong
Published: October 2024

The stock market is a vital component of the broader financial system, with its dynamics closely linked to economic growth. The challenges associated with analyzing and forecasting stock prices have persisted since the inception of financial markets. By examining historical transaction data, latent opportunities for profit can be uncovered, providing valuable insights for both institutional and individual investors to make more informed decisions. This study focuses on analyzing historical transaction data from four banks to predict closing price trends. Various models, including decision trees, random forests, and Long Short-Term Memory (LSTM) networks, are employed to forecast stock price movements. Historical stock transaction data serves as the input for training these models, which are then used to predict upward or downward stock price trends. The study’s empirical results indicate that these methods are effective to a degree in predicting stock price movements. The LSTM-based deep neural network model, in particular, demonstrates a commendable level of predictive accuracy. This conclusion is reached following a thorough evaluation of model performance, highlighting the potential of LSTM models in stock market forecasting. The findings offer significant implications for advancing financial forecasting approaches, thereby improving the decision-making capabilities of investors and financial institutions.
Development of a QR Code-Based Inventory System and Consumable Material Management using Django Python
Authors: Yaqin Moh Ainol , Ariyanto Satria Agus , Amtini Laila Silvia , Zhalianti Fina Nuralita
Published: October 2024

Inventory management and consumable materials in educational institutions, particularly at the Faculty of Health at Nurul Jadid University, face significant challenges. Current manual recording and reporting methods are prone to errors, leading to operational inefficiencies and financial risks, especially given the high cost of medical equipment. In addition, unrecorded inventory data can be lost, and consumable materials can either run out prematurely or accumulate unused. Lack of transparency and accuracy in tracking further complicated planning and decision-making. QR Code technology and the Django Python framework are widely used in other industries; however, their application in education, particularly healthcare, remains underexplored. Unlike previous studies that primarily focused on commercial applications, this study delves into the underexamined area of healthcare inventory management in educational settings, offering a scalable and efficient solution using modern technology. This study addresses these empirical and research gaps by developing a QR Code-based inventory system using Django Python to manage consumable materials at the Faculty of Health. The proposed system enhances efficiency, accuracy, and transparency by providing real-time data for better decision-making. The evaluation will focus on reliability, user-friendliness, ease of access, response time, and user satisfaction. This research not only contributes to the literature on technology applications in education but also provides a practical model for other institutions.
Crimean-Congo haemorrhagic fever in Iraq
Authors: Baghdadi Ghazwan A. , Aakef Ihab Raqeeb , Mahdi Sinan Ghazi , Khaleel Raghad Ibrahim
Published: October 2024

Background: Pediculus humanus capitis (head lice) infestation is a global health concern, yet no study has examined its occurrence among primary school children in Tunisia. Aim: To assess the prevalence of Pediculus capitis and its epidemiological characteristics among primary school children living in rural and urban areas of Monastir, Tunisia. Methods: We used 2-step stratified cluster sampling to randomly select 2396 children from 14 primary schools in Monastir during the 2022/2023 academic year. Head lice infestation was assessed through visual inspection of the hair, and data on the socio-demographic characteristics, lifestyle and pediculosis history of the children were collected. We used SPSS version 20 to analyse the data and used descriptive statistics to rate the frequencies. Multivariate logistic regression was used to examine the association between pediculosis and the predictor variables. Results: Overall infestation rate was 17.5% (95% CI 16.0–19.1%); infestation was 5 times higher among girls (29.1%) than boys (6.3%). Schoolchildren living in crowded family households, those in the third and fourth grades and whose parents had low education level were more exposed to infestation. Combing frequency, comb sharing and history of previous infestation had significant impact (P < 0.05) on the prevalence of pediculosis. Multivariate logistic regression showed gender and treatment outcome as the main potentiating factors. Conclusion: These findings highlight the need for pediculosis prevention and integrated health promotion programmes among primary school children and their parents, teachers and nurses in Monastir and other parts of Tunisia.
Community-led interventions to re-engage people living with HIV into care in Pakistan
Authors: Elsfoury Shaimaa , Mugisa Bridget , Pasha Muhammad S. , Satti Asghar , Haider Omer , Tariq Uzair , Alaama Ahmed S. , Jami Muhammad S. , Hutin Yvan , Hermez Joumana
Published: October 2024

Background: By 2021, Pakistan had an estimated 210 000 people living with HIV (PLHIV), and 27% of those initiated into treatment in 2020 had disengaged from care within one year. Aim: We assessed the effectiveness of an intervention to re-engage PLHIV lost to follow-up into care in Pakistan. Methods: Between September 2020 and May 2021, the Association of People Living with HIV (APLHIV) implemented a search and rescue intervention for PLHIV lost to follow-up in 2 large treatment centres in Pakistan. The centre staff reviewed records to identify those not in care for > 6 months and from September 2020 to May 2021, the APLHIV tracked them through telephone calls and home visits to re-engage them into care. We used SAS version 9.4 to analyse the data and univariate logistic regression to identify factors associated with disengagement and becoming untraceable. Results: Among the 4184 PLHIV registered (74% male), 36% (1517) (83.9% male, 15.4% female, 0.7% transgender) had disengaged from care. APLHIV members tracked 696 (46%) of them; 295 (42%) were deceased and 325 (47%) were reengaged into care. Reasons for disengagement were long distance from the ART centre or lack of resources (45%), injecting drug use (19%), adverse effects of antiretroviral therapy (9%), disinformation (9%), no male family member to accompany them to treatment centre after the death of husband (3%), and no reason given (15%). Injecting drug users and males were more likely to be lost to follow-up, and males were more likely to be untraceable. Conclusion: This community-led intervention successfully re-engaged many PLHIV into care. The community-led reengagement intervention should be upscaled to reduce loss to care and follow-up in Pakistan, especially among injecting drug users and male PLHIV.
Sostenibilidad del suministro de agua potable de la comunidad campesina San José de Collana, Paucarcolla, Puno
Authors: Calderon Montalico Alcides Hector , Velarde Coaquira Edilberto , Velasquez Viza Owal Alfredo , Velezvia Diaz Jose David
Published: October 2024

La sostenibilidad del suministro de agua potable en la comunidad campesina San José de Collana, ubicada en Paucarcolla, Puno, se abordó con el objetivo de determinar el índice de sostenibilidad de este recurso. Actualmente, la infraestructura de abastecimiento se encuentra en mal estado y la disponibilidad de agua durante las épocas de estiaje ha disminuido, lo que afecta negativamente la calidad del servicio. La metodología empleada consistió en evaluar y diagnosticar el Proyecto PROPILAS CARE – PERÚ, beneficiando a una población de 810 personas. Este proceso permitió identificar la situación actual, así como recopilar, fortalecer, procesar, analizar y distribuir información reciente sobre los sistemas de agua potable. Los resultados obtenidos indican que el índice de sostenibilidad del suministro de agua, al considerar aspectos como el estado operativo, la gestión, la operación y el mantenimiento, presenta una calificación promedio de 2,92, lo que indica un estado regular y un proceso de deterioro. Estos hallazgos se basaron en encuestas y observaciones directas, reflejando un bajo puntaje en la sostenibilidad. Con base en estos resultados, se proponen estrategias para promover nuevos modelos de gestión, reemplazar los componentes de captación y establecer un mantenimiento continuo. Estas acciones buscan mejorar el suministro de agua potable, garantizando su sostenibilidad y calidad, y asegurando que sea accesible, asequible y apto para uso personal y doméstico, tanto en el presente como en el futuro.