bluuebunny/crossref_metadata_2025 huggingface dataset:
New data on the fungus gnats (Diptera: Keroplatidae, Mycetophilidae) of Yakutia with description of three new species
Authors:   Forest Research Institute of Karelian Research Centre of the Russian Academy of Sciences, Pushkinskaya str. 11, Petrozavodsk, 185910, Russia, Polevoi A.V. , Potapova N.K. ,   Institute for Biological Problems of Cryolithozone of Siberian Branch of the Russian Academy of Sciences, Lenin ave. 41, Yakutsk, 677980, Russia
Published: July 2023

New data on the fauna of the fungus gnats families Keroplatidae and Mycetophilidae of Yakutia is given. Thirty six species have been registered, including 20 species new to the region, bringing the total number of Yakut species to 86. Three species are reported for the first time from the Asian part of the Palaearctic region, and one species is new for Russia and Eurasia. Three species, Macrorrhyncha nocticolor sp. n., Docosia fasciculata sp. n. and Pseudexechia endybalensis sp. n. are described from Yakutia. Species diversity in the republic and relative knowledge on the fauna of different regions are briefly discussed.
Taxonomy and distribution of the flea beetle Altica ivlievi L.Medvedev, 1968 (Coleoptera: Chrysomelidae: Galerucinae: Alticini)
Authors:   Federal Scientific Center of the East Asia Terrestrial Biodiversity, Far East Branch of the Russian Academy of Sciences, Vladivostok, 690022, Russia, Sergeev М.Е.
Published: July 2023

The lectotype of Haltica ivlievi L. Medvedev, 1968 is designated and hitherto unknown female is described and illustrated. A new data on the distribution, new host plant, and predator shield bug Zicrona caerulea (Linnaeus, 1758) of this species are given.
Análise Epidemiológica da Sífilis Adquirida na Região Norte do Brasil
Authors: Santos Camila de Oliveira Brito , Costa Géssica Lorrane Lima da , Pimenta Jucivaldo da Silva , Pereira Luiza Ilena Moura , Santos Fabiolla da Silva dos
Published: July 2023

Objetivo: Analisar e discutir o perfil epidemiológico da Sífilis adquirida na região Norte do Brasil, por meio de dados obtidos no Sinan. Métodos: Foram analisados dados epidemiológicos da plataforma DATASUS sobre sífilis Adquirida correspondente aos anos de 2018-2021, na região Norte, dos casos confirmados e óbitos, levando em consideração faixa etária, raça, sexo e grau de escolaridade. Resultados: O número de casos confirmados tem alcançado menores índices nos últimos anos. Dentre os grupos afetados, em relação ao gênero houve maior prevalência em indivíduos do sexo masculino, com faixa etária entre 20 a 39 anos, pertencentes a raça parda, que concluíram o ensino médio. A justificativa para a prevalência da doença nesses grupos está atrelada a forma de transmissão de maior expressão correspondente as práticas sexuais desprotegidas, onde a população masculina apresenta maior resistência a utilização de preservativos e procura de assistência médica preventiva. Conclusão: A transmissão da sífilis adquirida na região Norte do Brasil teve uma queda significativa ao longo do tempo, em decorrência de uma subnotificação. Dessa forma, são necessárias medidas eficazes no aumento do contingente de profissionais da saúde na rede pública, além de políticas educativas que incentivem a busca por uma vida sexual preventiva.
A saúde mental dos trabalhadores de serviços essenciais não médicos durante a pandemia da Covid-19
Authors: Oliveira Rege Farias , Santos Mayara Luz Souza dos , Vale Eise Souza do , Trindade Emmanuel Santos , Rodrigues Hubley Samuel Santana , Hernandes Christian Fricks , Silva Gabriela Medeiros Abreu e , Menezes Daiane da Costa , Moura Ivan Gilson Silva
Published: July 2023

Objetivo: Identificar a correlação entre os fatores associados ao estresse e depressão na saúde mental dos trabalhadores de serviços essenciais não médicos durante a pandemia da Covid-19. Revisão bibliográfica: A pandemia da Covid-19 modificou as formas de trabalho para a realização das suas tarefas, no caso, home office, o que denota flexibilidade de horário e funções para o andamento das atividades nas empresas e como diminuir o desemprego. No entanto, o isolamento social, trouxe impactos na questão da saúde, levantando assim várias preocupações relacionadas às condições de saúde física, que também suscitaram preocupações sobre a exacerbação de sintomas de saúde mental na população em geral, especialmente nos trabalhadores. Considerações finais: As consequências da pandemia individual ou coletiva forma desastrosas para a saúde mental, mesmo com ou sem transtornos psiquiátricos pré-existentes. Portanto, psicólogos e psiquiatras devem atuar para reduzir os impactos negativos e promover a saúde mental durante e após a pandemia.
The role of 3-Tesla magnetic resonance perfusion and spectroscopy in distinguishing glioblastoma from solitary brain metastasis
Authors: Hung Nguyen Duy , Dung Le Van , Vi Nguyen Ha , Hai Anh Nguyen-Thi , Hong Phuong Le-Thi , Hieu Nguyen Dinh , Duc Nguyen Minh
Published: July 2023

Objectives:

This study aimed to assess the value of magnetic resonance perfusion (MR perfusion) and magnetic resonance spectroscopy (MR spectroscopy) in 3.0-Tesla magnetic resonanceimaging (MRI) for differential diagnosis of glioblastoma (GBM) and solitary brain metastasis (SBM).

Material and Methods:

This retrospective study involved 36 patients, including 24 cases of GBM and 12 of SBM diagnosed using histopathology. All patients underwent a 3.0-Tesla MRI examination with pre-operative MR perfusion and MR spectroscopy. We assessed the differences in age, sex, cerebral blood volume (CBV), relative CBV (rCBV), and the metabolite ratios of choline/N-acetylaspartate (Cho/NAA) and Cho/creatine between the GBM and SBM groups using the Mann–Whitney U-test and Chi-square test. The cutoff value, area under the curve, sensitivity, specificity, positive predictive value, and negative predictive value of the significantly different parameters between these two groups were determined using the receiver operating characteristic curve.

Results:

In MR perfusion, the CBV of the peritumoral region (pCBV) had the highest preoperative predictive value in discriminating GBM from SBM (cutoff: 1.41; sensitivity: 70.83%; and specificity: 83.33%), followed by the ratio of CBV of the solid tumor component to CBV of normal white matter (rCBVt/n) and the ratio of CBV of the pCBV to CBV of normal white matter (rCBVp/n). In MR spectroscopy, the Cho/NAA ratio of the pCBV (pCho/NAA; cutoff: 1.02; sensitivity: 87.50%; and specificity: 75%) and the Cho/NAA ratio of the solid tumor component (tCho/NAA; cutoff: 2.11; sensitivity: 87.50%; and specificity: 66.67%) were significantly different between groups. Moreover, combining these remarkably different parameters increased their diagnostic utility for distinguishing between GBM and SBM.

Conclusion:

pCBV, rCBVt/n, rCBVp/n, pCho/NAA, and tCho/NAA are useful indices for differentiating between GBM and SBM. Combining these indices can improve diagnostic performance in distinguishing between these two tumors.
Can clinical tests show high diagnostic accuracy in the assessment of degenerative full-thickness rotator cuff tears?
Authors: Pandey Aditi , Adla Deepthi N. , Pandey Radhakant
Published: July 2023

Objectives:

At present, the diagnosis of full-thickness rotator cuff tears (FTCTs) relies heavily on imaging. We suggest that clinical examination can reliably be used as a substitute for diagnostic imaging, particularly in relatively older patients who are undergoing conservative management. Our study evaluated the diagnostic value of five clinical tests in assessing FTCT in secondary care.

Methods:

One hundred and fifteen patients were examined by a consultant shoulder surgeon for suspected FTCT and underwent diagnostic imaging. Clinical examination included the empty-can test, resisted external rotation test, external rotation lag test, belly-press test, and lift-off test. Fifty two (45%) of these patients were referred for shoulder arthroscopy, while the rest were managed conservatively. The sensitivity, specificity, positive predictive value, negative predictive value, and diagnostic accuracy of these tests were calculated, comparing clinical results with arthroscopic findings.

Results:

Our results showed that, in combination, these five special tests have high diagnostic values for FTCT, with an overall accuracy of 90%. Both the empty-can test and the resisted external rotation test had a sensitivity of 97%. While the external rotation lag test had poor accuracy, it was 100% successful at ruling in tears. The belly-press and lift-off tests were 100% sensitive and specific for full-thickness tears of the subscapularis.

Conclusion:

Clinical tests for diagnosing FTCT have high diagnostic value, comparable to imaging modalities explored in the literature. Overreliance on magnetic resonance imaging and ultrasonography may not be justified, particularly in a relatively older population when a rotator cuff tear repair is not scheduled.
Comprehensive ecological and hydrochemical zoning of the mainland part of the Russian Arctic zone in the context of the region sustainable development
Authors:   Hydrochemical Institute, Reshetnyak O.S. , Kovalenko A.A. ,   Southern Federal University
Published: July 2023

The authors consider the main methodological approaches developed in Russia to the ecological zoning of the Arctic territory. This is important in the context of implementing the concept of the territory sustainable development. The authors propose to implement an approach of the comprehensive zoning of the mainland part of the Arctic zone according to the environmental stress degree of the territory. To implement this, the authors chose indicators that characterize the water ecosystems condition and the demographic load level. The water quality of the rivers in the European part of the Russia Arctic zone belongs to the 3rd and 4th quality classes, of the rivers in the West Siberian part — to the 4th and 5th classes and of the rivers in the East Siberian part — to the 3rd quality class. The researchers have carried out a conditional scoring of the state of river ecosystems according to the water chemical composition stability. It has proved that most stretches of the Arctic rivers function under conditions of relative stability of the water chemical composition (characterized as “slightly disturbed”). The anthropogenic load level has been evaluated according to the modules of the chemical runoff of ammonium nitrogen, organic substances and oil products. The evaluation has shown that the anthropogenic load is characterized as “low” or “moderate” for the rivers of Eastern Siberia and “high” and “very high” for the river mouths of the Pechora basin and the rivers of Western Siberia. The authors have implemented a comprehensive zoning of the Russian Arctic zone according to the environmental stress degree. The map shows that most of the river ecosystems in the Arctic zone are in a “relatively satisfactory” or “stressed” condition. The results are of great importance and will be useful for predicting water quality and developing environmentally sound water protection measures aimed at preserving and restoring vulnerable river ecosystems in the Arctic region.
Preferential treatment propagation in the implementation of investment projects for the industrial development of the Russian Arctic territory
Authors:   Russian Presidential Academy of National Economy and Public Administration, Kotov A.V.
Published: July 2023

The relevance of preferential treatment study in the Arctic is due to the need to find opportunities for the accelerated development of these territories. The article reveals the differences between the formed Arctic preferential treatment and the already working format of priority development areas (PDA) and assesses their effectiveness. The basis of the scientific method of assessment is an inventory of budget expenditures (falling customs payments) associated with the implementation of measures to stimulate economic growth). Special attention the author pays to intra-Arctic differentiation of preferential treatment. He outlines that the interest in the implementation of projects in the Arctic territories on the part of the business community is only growing, which indicates the demand for a complex of tax and administrative benefits. In the current sanctions period, preferences, for example, are in demand. The author specifies new measures that one can supplement by the system of preferences in the coming years. The possibilities of direct tax regulation are practically exhausted. It is obvious that although there is no alternative to the Arctic preferential treatment for improving entrepreneurial activity, it only solves the issues of targeted stimulation of the development of territories. The problems of population decline, improving the quality of life in the Arctic require a systematic solution; therefore, in the direction of synergy of preferential and system-wide measures, the development of state economic policy should be justified.
Natural and technogenic safety of Siberian regions: a retrospective of research and new challenges
Authors: МосквичевВ.В. МосквичевВ.В.
Published: July 2023

Представлены проблемные постановки, задачи и направления научных исследований в области природно-техногенной безопасности регионов Сибири на протяжении сорокалетней истории работ, выполненных в институтах Сибирского отделения РАН. Выделены три этапа ретроспективы исследований, включающие региональные аспекты экологической и техногенной безопасности, результаты междисциплинарных интегральных проектов, программы совместных исследований с НАН Беларуси, этап расширенного применения информационных систем и вычислительных технологий для моделирования катастрофических процессов природного происхождения и аварийных ситуаций в техносфере. Особое внимание уделено вопросам и результатам мониторинга и характеристикам состояния природнотехногенной безопасности, оценкам рисков развития субъектов Сибирского федерального округа, представленным в формате обзора научных публикаций по основным направлениям исследований. Сформулированы направления и задачи перспективных исследований в области природно-техногенной и экологической безопасности регионов Сибири.

Abstract The problem formulations, tasks and directions of scientific research in the field of natural and man-made safety of the Siberian regions during the forty-years of work performed at the institutes of the Siberian Branch of the Russian Academy of Sciences are presented. Three stages of the research retrospective are highlighted, including regional aspects of environmental and technogenic safety, results of interdisciplinary integrated projects, joint research programs with the National Academy of Sciences of Belarus, stage of expanded application of information systems and computing technologies for modelling catastrophic processes of natural origin and emergency situations in the technosphere. Special attention is paid to the issues and results of monitoring and characterization of the state of natural and man-made safety, risk assessments of the development of the members of the Siberian Federal District, presented in the format of a review of scientific publications on the main areas of research. In the final part, the directions and tasks of prospective research in the field of natural, man-made and environmental safety of the regions of Siberia are formulated.
Information systems for the analysis of poetic texts: history, methods and algorithms
Authors: КожемякинаО.Ю. КожемякинаО.Ю.
Published: July 2023

Разработка информационных систем анализа поэтических текстов является сложной задачей, в решении которой используются методы и алгоритмы, как принадлежащие наследию классической математики, так и самые современные, связанные с машинным обучением. В статье представлен исторический обзор существующих систем, их компонентов и используемых методов, современных исследований, использующих наследие классических методов, но получивших новые возможности благодаря развитию информационных технологий. Изучение поэтических текстов с использованием методов искусственного интеллекта, методов теории информации является перспективным направлением в задачах обработки естественного языка.

The development of information systems for the analysis of poetic texts is a complex task, in the solution of which methods and algorithms are used, both belonging to the heritage of classical mathematics, and the most modern ones related to machine learning. The article presents a historical overview of existing systems, their components and methods used, modern research using the legacy of classical methods, but gained new opportunities due to the development of information technology. The study of poetic texts using artificial intelligence methods, information theory methods is a promising direction in the tasks of natural language processing.
Automated search for damage to underwater mesh fences
Authors: СмагинС.И. СмагинС.И. , СмагинА.С. СмагинА.С.
Published: July 2023

Рассматриваются вопросы автоматизации визуального мониторинга состояния сетчатых ограждающих конструкций, которые применяются на морских рыбоводных фермах. Разработаны алгоритмы и комплекс компьютерных программ на языке Python для поиска повреждений подводных сетчатых ограждений по их фото и видеоизображениям методами компьютерного зрения и машинного обучения. Приведены результаты работы программного комплекса. Показано, что технологии компьютерного зрения и машинного обучения эффективно справляются с контролем целостности ячеек подводного сетчатого ограждения.

Abstract Purpose. The aim of the work is to develop and study image processing algorithms designed to solve the problems of visual monitoring of the integrity and contamination of the mesh enclosing structures for underwater fish farms. Methodology. The theoretical basis for the research relies on the methods and approaches used in the theory of pattern recognition, such as the analysis of the frequency characteristics of images using the Retinex transformation, the method of adaptive binarization of Otsu. Computer vision and machine learning technologies were used to develop algorithms for analyzing parametric contours and filtering masks of objects. Findings. New computer vision algorithms have been developed to assess the condition of mesh fences by their binary masks. This eliminates the processing of unnecessary data in the image, reduces time and increases the accuracy of damage detection. A new modification of the convolution for neural network architecture has been developed for the problem of semantic segmentation of mesh fencing, the computational complexity of which is lower than that of the basic architectures described in the scientific literature. The proposed approach is based on the use of learnable regularization (residual blocks), which allows obtaining an object mask of higher quality than those obtained by classical computer vision. A software package has been developed to automate the visual monitoring of underwater mesh fences, generating and using a binary fence mask to assess its condition. Originality/value. The algorithms developed in the dissertation showed sufficiently high performance and significantly higher accuracy (from 88 to 100 %, depending on the algorithm used) for determining damage to underwater mesh fences than those proposed earlier in the works of other authors.
Protecting Child Refugees from Violence: Between Legal Texts and Practical Experiences
Authors: خاطر Maya Hasan
Published: July 2023

The number of refugees seeking safe havens is increasing as disputes and armed conflicts worldwide continue to escalate. In the meantime, there is growing concern about children in the refugee community. They are encountering abuses and violations of their fundamental rights, including violence within the family and in schools, care homes, and detention centers. The violence against child refugees is discussed by studying the different types of violence and the implications of these horrendous acts. The legal framework that can be used to protect child refugees from violence is reviewed. Finally, the forms of protection that should be provided to them are identified to find practical solutions that may help prevent their rights from being violated, help them overcome the consequences and effects of seeking asylum, and improve their living conditions. The research concludes that international legal procedures are insufficient to ensure refugee children’s fundamental rights, including the right to the promised security. Therefore, It is necessary to put in place additional mechanisms to protect refugee children from violence and improve existing systems to ensure their well-being.
Pengolahan Air Gambut Menjadi Air Bersih Menggunakan Metode Elektrokoagulasi dan Filtrasi
Authors: Mardhatillah Lady Cleophila , Anriani Ayuni , Juniarty Aulia Yahya , Purnaini Rizki
Published: July 2023

Treating peat water with simple technology to meet clean water standards is a viable solution for addressing community water needs. This study combines electrocoagulation and filtration methods to achieve desired results. Electrocoagulation combines electrochemical processes with flocculation-coagulation, while filtration removes suspended solids through a porous medium. The research demonstrates the method's effectiveness in enhancing peat water quality. It reduces iron levels from 0.27 mg/l to 0.04 mg/l, changes water color from brown to clear white, increases pH from 5.0 to 8.2 (within clean water standards of 6.5-8.5), and lowers TDS from 33.1 mg/l to 10.1 mg/l. The design of this peat water treatment device utilizing electrocoagulation and filtration is remarkably simple, allowing for easy implementation by individuals in their regions. The process is uncomplicated, and required filter media are readily available in the market. These findings provide a practical solution to meet clean water needs by effectively treating abundant peat water sources.
Status Mutu dan Kualitas Air Sungai Kuala Dua Kabupaten Kubu Raya
Authors: Mada Agra Raflesia Putri , Purnaini Rizki , Saziati Ochih
Published: July 2023

Sungai Kuala Dua sepanjang 15,5 km mempunyai dua hilir dengan hulu yang berada di tengah sungai. Sungai ini berada di Kabupaten Kubu Raya, Kalimantan Barat. Lokasi pabrik padat penduduk di tepi sungai memberikan pengaruh yang sangat luar biasa terhadap kualitas dan kondisi udara. Tujuan penelitian yakni untuk mengidentifikasi pencemar di sungai; menentukan kualitas air dan status mutu air Sungai Kuala Dua. Metode penelitian yakni survei lokasi; pengukuran parameter kualitas udara; serta menentukan kualitas dan kondisi air sungai dengan metode indeks pencemaran.Hasil penelitian menyatakan sumber pencemar Sungai Kuala Dua berasal dari limbah pasar, gerobak, sekolah, masjid/surau, rumah makan, kafe, binatu, cuci motor & mobil, bengkel, serta limpasan perkebunan dan pertanian.
Penentuan Status Mutu Air di Pangkalan Pendaratan Ikan (PPI) Sungai Kakap Berdasarkan Metode Indeks Pencemaran (IP)
Authors: Victor Theresia Iga Ayu Maharani Ola , Jumiati Jumiati , Desmaiani Herda
Published: July 2023

Akumulasi berbagai aktivitas perkapalan dan domestik di Pangkalan Pendaratan Ikan Sungai Kakap dapat berdampak tidak baik bagi kualitas air dan makhluk hidup di perairan tersebut bila tidak ditangani dari dulu. Status mutu air Pangkalan Pendaratan Ikan Sungai Kakap ditentukan dengan metode Indeks Pencemaran (IP). Penelitian ini bertujuan menganalisis status mutu dan upaya mitigasi pencemaran air di Pangkalan Pendaratan Ikan Sungai Kakap. Tahap penelitian ini adalah pengambilan sampel air, pengukuran kualitas sampel, analisis status mutu dan mitigasi. Hasil pengukuran kualitas sampel berupa parameter minyak dan lemak serta Cu di semua titik melebihi baku mutu kelas II PP No. 22 Tahun 2021. Salinitas, NH3, dan total coliform memenuhi baku mutu pada semua titik. Suhu, Pb, DO, pH di beberapa titik dapat memenuhi baku mutu. Nilai indeks pencemaran (IP) pada 5 titik pasang surut berada di rentang 4,709-6,572. Nilai IP diklasifikasikan cemar sedang pada titik 1 pasang surut, titik 2 pasang surut, titik 4 surut, dan titik 5 pasang surut. Cemar ringan terdapat di titik 3 pasang surut dan titik 4 pasang. Parameter yang jauh melebihi baku mutu di lokasi ini adalah Pb, Cu, serta minyak dan lemak. Upaya mitigasi dilakukan untuk mengurangi dampak buruk untuk parameter minyak dan lemak dapat dilakukan penggunaan grease trap dan bioremediasi. Parameter logam berat (Cu dan Pb) dapat dilakukan pertukaran ion dan elektrokoagulasi flotasi.
The versatility of Cholesky decomposition in electronic structure theory
Authors: Pedersen Thomas B. , Lehtola Susi , Galván Ignacio Fdez. , Lindh Roland
Published: July 2023

The resolution-of-the-identity (RI) or density fitting (DF) approximation for the electron repulsion integrals (ERIs) has become a standard component of accelerated and reduced-scaling implementations of first-principles Gaussian- type orbital electronic-structure methods. The Cholesky decomposition (CD) of the ERIs has also become increasingly deployed across quantum chemistry packages in the last decade, even though its early applications were mostly limited to high-accuracy methods such as coupled-cluster theory and multi-configurational approaches. Starting with a summary of the basic theory underpinning both the CD and RI/DF approximations, thus underlining the extremely close relation of the CD and RI/DF techniques, we provide a brief and largely chronological review of the evolution of the CD approach from its birth in 1977 to its current state. In addition to being a purely numerical procedure for handling ERIs, thus providing robust and computationally efficient approximations to the exact ERIs that have been found increasingly useful on modern computer platforms, CD also offers highly accurate approaches for generating auxiliary basis sets for the RI/DF approximation on the fly, as the two approaches have a deep mathematical connection. In this review, we aim to provide a concise reference of the main techniques employed in various CD approaches in electronic structure theory, to exemplify the connection between the CD and RI/DF approaches, and to clarify the state of the art to guide new implementations of CD approaches across electronic structure programs.
Inelastic Scattering of Formaldehyde on Au(111) surface
Authors: Biswas Rupayan , Lourderaj Upakarasamy
Published: July 2023

Inelastic scattering between gas molecules and surfaces is a fundamental process that has been investigated extensively. During this process, the energy exchange between the gas and the surface changes the internal and translational degrees of freedom of the scattered gas molecules. However, the energy transfer mechanism between the molecule and surface is quite complicated and not well understood. In recent gas-surface scattering experiments [Phys. Chem. Chem. Phys. 19, 19896 (2017)] on formaldehyde scattering off the gold surface, the scattered formaldehyde molecules had a high propensity to excite twirling motion about the C-O bond axis. In the work presented here, we used classical dynamics simulation to understand energy transfer in formaldehyde-surface collisions and to probe the mechanism of interconversion of translational energy to rotational energy. Our simulations capture the trend of the experiments for the formaldehyde-Au scattering, both in terms of rotational energy distribution and trapping probabilities, and provide an atomic-level mechanism for the energy transfer process during the scattering process.
Characterization of functionalized chromatographic silica materials : Coupling water adsorption and intrusion with NMR-relaxometry
Authors: Schlumberger Carola , Cuadrado-Collados Carlos , Söllner Jakob , Huber Christoph , Wisser Dorothea , Liu Hsiao-Feng , Chang Chun-Kai , Schuster Stephanie , Shure Mark , Hartmann Martin , Siepmann Ilja , Thommes Matthias
Published: July 2023

Silica particles are widely used as a support material for chemically-bound stationary phases in chromatographic separation processes. The tuning of textural properties and surface chemistry of stationary phase materials (SPMs) is crucial to enhance their selectivity to certain compounds and the efficiency of the separation process. Silica supports have the advantage that their surface can be modified with a large variety of hydrophilic and hydrophobic functional groups, but their influence on the silica surface properties has not been evaluated in detail. In this sense, the contact angle is a key parameter for the assessment of surface chemistry but its quantification in the pore walls is particularly challenging and requires a combination of various tools and experimental techniques. In this work we demonstrate that by combining water adsorption and intrusion measurements is possible to derive reliable information of the effective contact angle θ of adsorbed water for wetting (θ = 0°), partial wetting (θ < 90°), and non-wetting situations (θ > 90°) observed on the pore walls of the SPMs under study. Furthermore, NMR relaxometry experiments reveal that the T1,ads.film/T2,ads.film-ratio can be correlated with the effective adsorption strength of water on the surface. Indeed, we find a linear correlation between the negative inverse of the T1,ads.film/T2,ads.film -ratio (-T2,ads.film/T1,ads.film) with the contact angle determined from water vapor adsorption and intrusion experiments for the investigated SPMs. Our work clearly demonstrates for the first time that water vapor adsorption experiments and novel water intrusion technique coupled with NMR relaxometry can be used as complementary techniques to quantitatively analyze the wettability behavior and surface chemistry of nanoporous materials.
Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases
Authors: Zinovjev Kirill , Guénon Paul , Ramos-Guzmán Carlos A. , Ruiz-Pernía J. Javier , Laage Damien , Tuñón Iñaki
Published: July 2023

Protein loop dynamics have recently been recognized as central to enzymatic activity, specificity and stability. However, the factors controlling loop opening and closing kinetics have remained elusive. Here, we combine molecular dynamics simulations with string-method determination of complex reaction coordinates to elucidate the molecular mechanism and rate-limiting step for WPD-loop dynamics in the PTP1B enzyme. While protein conformational dynamics is often represented as diffusive motion hindered by solvent viscosity and internal friction, we demonstrate that loop opening and closing is strongly activated. It is governed by torsional rearrangement around a single loop peptide group and by significant friction caused by backbone adjustments, which can dynamically trap the loop. Considering both torsional barrier and time-dependent friction, our calculated rate constants exhibit excellent agreement with experimental measurements. Furthermore, we show the general applicability of our results to other enzymatic loops, thereby offering new prospects for loop engineering potentially leading to enhanced designs.
Investigating Mass Transfer Around Spatially-Decoupled Electrolytic Bubbles
Authors: Raman Akash , Porto Carla Corina dos Santos , Gardeniers Han , Soares Cíntia , Rivas David Fernández , Padoin Natan
Published: July 2023

Electrolytic bubbles have a profound impact on mass transport in the vicinity of electrodes, greatly influencing the electrolyzer efficiency and cell overpotential. However, high spatio-temporal resolution experimental measurements of concentration fields around electrolytic bubbles, are challenging. In this study, a succession of spatially-decoupled electrolytic bubbles are simulated. The bubbles grow, and departing from a hydrophobic cavity at the center of a ring microelectrode. The gas-liquid interface is modeled using a moving mesh topology. A geometric cutting protocol is developed to handle topology changes during bubble departure. The simulated bubbles show good agreement with the bubble growth dynamics observed in experiments. The bubbles in this spatially-decoupled system outgrow the region of electrolyte that is saturated with dissolved hydrogen. This leaves the apex of the bubble interfaces exposed to an undersaturated region of the electrolyte which leads to an outward flux of hydrogen gas. This is shown to limit the gas evolution efficiency of bubbles despite the fact that they grow at a constant volumetric rate. By analyzing the distribution of the flux of dissolved hydrogen along the bubble interface along with the development of dissolve hydrogen concentration profiles around the bubble, we show that the magnitude of the outward diffusive flux at the apex of the bubble decreases with increasing electrolysis current.
Catalytic transfer hydrogenolysis of switchgrass lignin with ethanol using spinel-type mixed-metal oxide catalysts affords control of the oxidation state of isolated aromatic products
Authors: Godwin James , Babusci Jonah , Wonderling Nichole , Seabright Kendhl , Harper David , Chmely Stephen
Published: July 2023

Chemical reductions of lignin are useful to remove oxygen and create product slates that can function as renewable platform molecules for new fuels and chemicals. Catalytic transfer hydrogenolysis (CTH) is an underexplored method to conduct reductions of lignin that obviates the use of dangerous and non-renewable hydrogen gas. While noble metals are used extensively as catalysts for transfer hydrogenation, one major challenge for their deployment is related to their sustainability. In this work, we synthesized mixed-metal oxides of earth-abundant Co and Ni. We characterized these catalysts using powder x-ray diffraction (XRD) and tested their reactivity for CTH of acetophenone. Among the catalysts we tested, we noted that the spinel NiCo2O4 demonstrated the highest conversion of acetophenone (75%) and highest selectivity for ethylbenzene (90%), so we applied it to valorization of switchgrass lignin extracted under mild operating conditions by cosolvent enhanced lignocellulosic fractionation (CELF). The catalytically depolymerized lignin showed an increase in selectively deoxygenated monomeric compounds. Using 2D-NMR spectroscopy, we demonstrated the lignin displayed highly reduced aliphatic carbons resulting from the reduction reaction at the Cα sites mediated by our catalyst material. These results are critical to the further development of the lignin-first biorefinery as they demonstrate the use of sustainable catalyst materials and mild transformation conditions to generate and refine a suite of new bioproducts.
One- and two-electron reductions of a bulky BODIPY compound
Authors: Pascoe Liam , Lim Li Feng , Kallmeier Fabian , Cox Nicholas , Brothers Penelope , Hicks Jamie
Published: July 2023

The redox reaction between a bulky BODIPY and a magnesium(I) reducing agent leads to the formal one-electron reduction of the BODIPY, initially generating a dipyrromethene-centred radical compound that dimerises via C–C bond formation. In contrast, reduction with magnesium anthracene leads to the formal two-electron reduction of the BODIPY, resulting in the formation of the corresponding anion.
Rapid Polyolefin Plastics Hydrogenolysis Mediated by Single-Site Heterogeneous Electrophilic/Cationic Organo-Group IV Catalysts
Authors: Edenfield Wilson C. , Mason Alexander H. , Lai Qingheng , Agarwal Amol , Kobayashi Takeshi , Kratish Yosi , Marks Tobin J.
Published: July 2023

: A homologous series of cationic electrophilic group IV metal hydrides (M = Ti, Zr, Hf) created by chemisorption of the corresponding MNp4 precursors on highly Brønsted acidic sulfated alumina (AlS) to yield loosely coordinated surface AlS/MNp2 (Np = neopentyl) species are systematically characterized by ICP, EXAFS/XANES, DRIFTS, and solid-state high-resolution multi-dimensional NMR spectroscopy (SSNMR), as well as by energy span DFT computation. With effective stirring, these complexes readily undergo reaction with H2 to yield AlS/M(alkyl)H species which are highly active for the hydrogenolysis of diverse commercial polyethylenes, α-olefin-ethylene copolymers, isotactic polypropylene, and post-consumer polyolefins including high-density polyethylenes, yielding medium and small linear and branched hydrocar-bons at turnover frequencies as high as 36,300 h-1 at 200 °C/17 atm H2 for M = Zr. For a given polyolefin and reaction conditions, turnover frequencies scale approximately as M = Zr > Hf > Ti, while catalyst thermal stability scales approxi-mately as M = Hf ≈ Zr > Ti, and these trends are qualitatively understandable from the DFT analysis. These catalytic re-sults reveal that the AlS/Hf(R)H- mediated hydrogenolysis favors wax-like and liquid products while the AlS/Zr(R)H-mediated hydrogenolysis can be tuned between gases and liquids. DFT analysis identifies β-alkyl elimination as the turn-over-limiting C-C scission process, which is particularly facile in these cationic d0 complexes, but not so in the neutrally charged analogues
On Some Approaches to Understanding the Essence of the Constitutional Right to Judicial Protection
Authors:   East Siberian Branch of the Russian State University of Justice, Malykhina T. A.
Published: July 2023

The article highlights issues related to the theoretical and legal understanding of the nature of the right to judicial protection guaranteed by the Constitution of the Russian Federation. The analysis of this legal category is given through the prism of material-legal theory using the method of historicism. The problematic issues concerning the understanding of the essence of the institution of the right to judicial protection of its origins are considered. A parallel is drawn between the right to judicial protection, as well as the concept of a claim and the right to a claim. Special attention is paid to the consideration of the right to judicial protection from the point of view of constitutional law. This constitutional right is considered as one of the types of state protection of human and civil rights and freedoms, ensuring the guarantee of rights and freedoms through the activities of the system of courts as specialized state bodies. In addition, the circle of subjects entitled to judicial protection, as well as the rights and freedoms themselves subject to it, is analyzed. The methodological basis of the research was the modern general scientific and private scientific methods of scientific cognition of social phenomena and processes (dialectical, inductive, deductive, analysis, synthesis, formal legal), as well as the comparative historical method.
Research of Foreign Experience of World Heritage Protection (Using the Example of the Everglades National Park)
Authors:   Irkutsk Law Insitute (branch) of the University of Prosecutor’s Office of the Russian Federation, Ditsevich Y. B.
Published: July 2023

The article makes up for the lack of scientific attention to the practice of fulfilling international obligations for the protection of World Heritage sites abroad, an in–depth analysis of which is carried out, first of all, in the framework of considering ways to overcome the threatening state of the Baikal ecosystem, the implementation of the plans of the Mongolian government to erect a cascade of hydraulic structures on the main tributary of Lake Baikal – the transboundary Selenga River within the territory of Mongolia. Everglades National Park was chosen as the object of research. The choice of this specially protected natural area is due, among other things, to the fact that this object has twice been included in the List of World Heritage in Danger, and is in it at the time of the creation of this article, while being included in the Montreux Record. The subject of the study is the practice of legal protection of the specified world Heritage site by the mechanisms of the Convention on the Protection of the World Cultural and Natural Heritage. Based on the study of foreign scientific literature, as well as the original texts of legal documents, the main problems threatening the ecosystem of the Everglades National Park, as well as the importance of the activities of the World Heritage Committee in its preservation, are considered. Separately, the influence of internal political processes in the United States on the exclusion and re-inclusion of an object located on the territory of the state in the List of World Heritage under Threat is noted. According to the results of the study, effective economic and legal mechanisms for the protection of unique natural objects are identified, which can potentially be used in the Russian Federation to solve the problems of protecting the ecosystem of Lake Baikal (purchase of land plots by the state; inclusion of objects in the List of World Heritage under threat, etc.).
Legal Policy and Organized Interaction of Society and Nature: Theoretical and Legal Aspect
Authors:   Perm State National Research University, Zakharkina A. V.
Published: July 2023

It has become an axiom that man is an integral part of nature, which determines the search for optimal tools for organized interaction between society and nature. The article draws attention to the special functional intermediary value of legal policy in the field of ecology, which ensures goal-setting in the organized interaction of society and nature. The interrelationship, but not the identity, of the legal policy in the field of ecology and the ecological function of the state is demonstrated. The article pays attention to the basic scientific concepts that have developed around the concept of “legal policy”: axiological, instrumental and subject-functional. The importance of legal policy in the field of ecology, its existential content is demonstrated. Adaptive variability and at the same time stabilizing nature of legal policy is noted. The political and legal essence of the Constitution of the Russian Federation as a basic political and legal act in the field of regulation of environmental relations is proved. Attention is drawn to the main documents of strategic planning in the field of ecology, as well as their fundamental shortcomings. The study focuses on such controversial issues as the form of law of strategic planning documents; the right of the President of the Russian Federation to advance legal regulation; the permissibility of the introduction of new legal phenomena by strategic planning documents that do not have an appropriate corpus of norms at the level of federal legislation. It is concluded that it is necessary to search for axiological, instrumental and subject-functional features of legal policy in the field of ecology.
Territorial and Specialized Prosecutor's Offices of Russia and China: Similarities and Differences
Authors:   Irkutsk State University, Gavrilenko A. A.
Published: July 2023

The comparative analysis of the current state of the system of territorial and specialized prosecutor’s offices in the Russian Federation and the People’s Republic of China is carried out. It is noted that the model of the USSR Prosecutor’s Office is the starting point for the prosecutor’s offices of the Russian Federation and the People’s Republic of China. In this regard, attention is drawn to the presence of both significant similarities and significant differences due to the development of territorial and specialized prosecutor’s offices in the studied states, taking into account national characteristics. The comparative analysis of territorial and military, transport and other specialized prosecutor’s offices is carried out. Trends in the development of specialized prosecutor’s offices in the People’s Republic of China are noted.
Consolidation of the Right to Work in the Normative Legal Acts of East Germany in 1945–1990
Authors:   Kemerovo State University, Begunovich R. V.
Published: July 2023

The Constitutions of the states and provinces that were part of the Soviet occupation zone of Germany can be divided into two groups. The Constitutions of Saxony-Anhalt, Mecklenburg and Saxony included a section on basic rights, and also enshrined the right to work. In contrast, the Constitutions of Thuringia and Brandenburg contained neither a section on basic rights nor the right to work. While considering the period 1945-1949 attention should also be paid to the acts of both the Soviet Military Administration in Germany and the German authorities, which, among other things, were aimed at overcoming unemployment, secured the right to form trade unions, regulated the content of the collective agreement, and established measures to improve occupational safety. In the Constitution of the German Democratic Republic of 1949 the right to work was enshrined in Article 15. At the same time, the text of this article shows clear similarities with the norms of the Weimar Constitution, as well as the Constitutions of Saxony-Anhalt, Mecklenburg and Saxony. In the GDR Constitution of 1968, the right to work is enshrined in Article 24. The basic right to work was developed by the provisions of such acts as the Labor Law of 1950, the Labor Code of 1961 and the Labor Code of the GDR of 1977. The GDR Constitution of 1968 and the GDR Labor Code of 1977 establish a legal duty to work. At the same time, in earlier normative legal acts, in particular in the Labor Code of 1961, this duty was characterized by the legislator as moral.
Peculiarities of Administrative Legal Regulation of Entrepreneurial Activity in Modern Russian Realities
Authors:   Baikal State University, Yakimova E. M.
Published: July 2023

It is determined that the process of implementing public management activities is aimed at streamlining public relations. The basis of this process is the achievement of a certain state of the public system. Therefore, the use of a particular instrument of legal regulation in the process of regulating any sphere of social relations depends on many economic, political, social factors. It has been established that a change in public life causes a transformation of legislation. It is determined that in recent years, the economic system has changed significantly, which could not but lead to the transformation of the legal regulation of entrepreneurial activity as one of the most important types of economic activity. It was concluded that an important task of public management activities in the field of entrepreneurship is the balanced application of coercive and persuasive measures that allow maintaining the balance of the business-society-state system.
Alternative Ways of Resolution of Individual Labor Disputes: Experience and Development Prospects
Authors:   Dostoevsky Omsk State University, Tishkovich K. S.
Published: July 2023

The article considers the experience of the formation of conciliation institutions in the field of labor relations based on the analysis of Soviet labor legislation. It is concluded that the effectiveness of alternative methods of dispute settlement in a particular State depends on political, economic, legal conditions, as well as on historical prerequisites. The article considers individual problems that hinder the effective use of mediation for the settlement of individual labor disputes, as well as the conditions under which mediation is the most preferred method to resolve labor conflict. It justifies the necessity of revising the current concept of resolving individual labor disputes through the consistent expansion of alternative ways of resolving labor-law conflicts, including by improving negotiation procedures in labor law relations, the inclusion of sectoral expertise among the methods of dispute resolution. The experience of foreign States in establishing labor mediation services to resolve individual labor disputes is positively assessed. It is recommended to strengthen the role of social partnership in the development and improvement of alternative ways of resolving labor disputes. The conclusion proposes the conditions under which the most effective use of alternative procedures in labor relations is possible, including adaptation of methods of conflict resolution to the specifics of labor relations, providing them with effective legal mechanisms, variability of the forms used, as well as the formation of a culture of peaceful dispute settlement and negotiation.