bluuebunny/crossref_metadata_2025 huggingface dataset:
SOURCES OF MAGNETIC ANOMALIES IN THE LAYERS OF THE EARTH’S CRUST WITHIN THE GEO-STRUCTURES OF THE POLAR URALS AND THE NORTHERN ARCTIC OCEAN
Authors: Фёдорова Н.В. , Рублёв А.Л.
Published: July 2024

Построены трехмерные модели источников магнитных аномалий в слоях земной коры в зоне сочленения Евразийского континента с Северным Ледовитым океаном в пределах геоструктур Полярного Урала. Предварительно проведено исследование структурных особенностей магнитного поля литосферы и выделены аномалии от различных слоев земной коры. Новые данные об источниках магнитных аномалий в гранитном и базальтовом слоях земной коры дают возможность выделить глубинные разломы на акватории южной части Баренцева и Карского морей и уточнить глубину кристаллического фундамента в изучаемом районе.

Three-dimensional models of sources of magnetic anomalies in the layers of the earths crust are constructed in the zone of junction of the Eurasian continent with the Arctic Ocean within the geostructures of the Polar Urals. A preliminary study was made of the structural features of the magnetic field of the lithosphere and anomalies from various layers of the crust are highlighted. New data from the sources of magnetic anomalies in the granite and basalt layers of the earths crust make it possible to identify deep faults in the southern part of the Barents and Kara Seas and to clarify the depth of the crystalline basement in the study area.
ABOUT THE RESULTS OF MEASURING ELECTRIC EXPLORATION INTERFERENCE FROM ELECTRIC RAILWAY IN THE AREA OF THE URAL SUPER-DEEP WELL SGS-4
Authors: Вишнев В.С.
Published: July 2024

Рассмотрен прогнозный геоэлектрический разрез места заложения Уральской сверхглубокой скважины СГС-4. Установлено наличие на ее территории мощных помех от электрической железной дороги, сильно осложняющих производство электроразведочных работ. Трудности получения сведений об особенностях электрических свойств земной коры в районе заложения СГС-4 стимулировали разработку электроразведочной методики, основанной на их использовании. Показано, что применение упомянутой методики позволяет изучать особенности геоэлектрического разреза в промышленно развитых регионах на значительных глубинах.

The predicted geoelectric section of the location of the Urals super-deep well SGS-4 is considered. The presence of powerful interference from the electric railway on its territory, which greatly complicate the production of electrical exploration, has been established. SGS -4 stimulates the development of electrical exploration techniques based on their use. It is shown that the application of this methodology allows us to study the features of geoelectric rarefaction in industrial zones at significant depths.
CHARACTER OF DEVELOPMENT OF THE PROCESS OF DESTRUCTION OF A GRANITE SAMPLE AT DIFFERENT MODES OF ITS LOAD
Authors: Беликов В.Т. , Козлова И.А. , Рывкин Д.Г. , Юрков А.К.
Published: July 2024

Проведена количественная интерпретация данных по амплитудно-частотным спектрам акустической эмиссии, зарегистрированным в процессе одноосного сжатия образцов гранита. Анализ ее результатов позволил исследовать характер изменений структурных параметров образцов, а также особенности развития процесса их разрушения за промежуток времени между моментами регистрации спектров.

A quantitative interpretation of the data on the amplitude-frequency spectra of acoustic emission recorded during uniaxial compression of granite samples is carried out. An analysis of its results made it possible to study the nature of changes in the structural parameters of the samples, as well as the features of the development of the process of their destruction over the time interval between the moments of registration of the spectra.
SPATIAL LOCALIZATION OF DEVELOPMENT MODES OF THE DESTRUCTION PROCESS BASED ON THE INTERPRETATION OF ACOUSTIC MEASUREMENT DATA
Authors: Беликов В.Т.
Published: July 2024

Исследована возможность существования различных режимов развития процесса разрушения в отличающихся между собой по характерному размеру областях (составляющих) трещиновато-пористого пространства твердого тела, подвергнутого внешнему воздействию. Показано, что различные режимы развития процесса разрушения могут возникать в отдельных составляющих трещиновато-пористого пространства не только последовательно, но и одновременно.

The possibility of the existence of various modes of development of the fracture process in the regions (components) of the fractured-porous space of a solid body subjected to external influence that differ in the characteristic size is investigated. It is shown that various modes of development of the fracture process can occur in the individual components of the fractured-porous space not only sequentially, but also simultaneously.
METHODOLOGICAL STAND FOR RESEARCH TECHNOLOGY LOGGING OF SEISMIC ACOUSTIC EMISSION
Authors: Антонов А.В. , Давыденко М.А. , Дрягин В.В. , Иголкина Г.В. , Мезенина З.С. , Митрофанов Я.А. , Шаркеев В.В.
Published: July 2024

Методический стенд предназначен для выполнения геофизических работ в скважине по стандартной технологии ГИС на геофизическом кабеле, а также специальных исследований мониторинга вызванной сейсмоакустической эмиссии при помощи программно-аппаратного комплекса МСАЭ-100.

The methodological stand is designed to perform geophysical work in a well using standard logging technology on a geophysical cable, as well as special studies of monitoring caused seismoacoustic emission using the MSAE-100 software and hardware complex.
MATHEMATICAL MODELING OF ELECTRIC SOUNDINGS ABOVE A VERTICAL LAYER WITH THE COMBINED AND THE SYMMETRICAL ARRAYS
Authors: Федорова О.И.
Published: July 2024

По полученным выражениям кажущегося электрического сопротивления при зондировании симметричной AMNB (S) и комбинированной AMN+NМА установками над вертикальным пластом выполнены расчеты разрезов кажущихся сопротивлений. Показано, что на разрезах контакт вмещающей среды с проводящим и непроводящим пластом более четко определяется симметричной установкой. Краевые эффекты практически отсутствуют при зондировании с комбинированной установкой. В верхней части разреза, полученного от симметричной установки, краевые эффекты сильно выражены, что может повлиять на результаты инверсии.

Based on the obtained expressions for the apparent electrical resistivity during sounding of the symmetric AMNB (S) and the combined AMN + NMA arrays above a vertical layer, the calculations of the sections of the apparent resistivity were performed. It is shown that in the sections the contact of the host medium with the conductive and non-conductive layer is more clearly defined by the symmetrical array. Edge effects are practically absent when sounding with the combined array. In the upper part of the section obtained from the symmetrical array, edge effects are very pronounced, which will affect the results of the inversion.
STRUCTURE AND OIL AND GAS POTENTIAL OF THE PRE-DEVONIAN MEGAKOMPLEX SOUTH-EASTERN MARGIN OF THE EAST EUROPEAN PLATFORM (Part 2. Scheme of tectonic zoning of the consolidated crust foundation and oil and gas potential)
Authors: Дружинин В.С. , Начапкин Н.И. , Осипов В.Ю.
Published: July 2024

Рассмотрены вопросы строения и нефтегазоносности нижней части осадочного слоя (додевонский мегакомплекс) юго-восточной части Восточно-Европейской платформы. В результате анализа геолого-геофизической информации составлена схема тектонического районирования консо- лидированной коры с прогнозной оценкой нефтегазоперспективности додевонских отложений. Уста- новлено, что фундамент разделяется на принципиально отличающиеся друг от друга по возрасту и строению мегаблоки: нижнеархейский на западе и нижнепротерозойский протогеосинклинальный, частично гранитизированный в рифее, на востоке. Мегаблоки разделяет Бирско-Аксеновская зона, яв- ляющаяся звеном общерегиональной Калтасинско-Прикаспийской пограничной зоны Восточно-Евро- пейской платформы. Широтная зональность проявлена в Туймазинской глубинной дислокации, которая разделяет территорию на северный и южный секторы. Показано, что Предуральский прогиб является самостоятельным подразделением Приуральско-Аральской пограничной зоны – восточной границы Восточно-Европейской платформы.

The issues of the structure and oil and gas potential of the sedimentary layer lower part (pre- Devonian megacomplex) of the southeastern part of the East European platform are considered. As a result of the analysis of geological and geophysical information, a scheme of tectonic zoning of the consolidated crust with a predictive assessment of the oil and gas prospects of the pre-Devonian deposits was drawn up. It has been established that the basement is divided into fundamentally different megablocks in terms of age and structure: Lower Archean in the west and Lower Proterozoic protogeosynclinal, partially granitized in the Riphean, in the east. Megablocks are separated by the Birsk-Aksenovskaya zone, which is a link of the regionwide Kaltasin-Pre-Caspian border zone of the East European platform. Latitudinal zoning is manifested in the Tuymazinskaya deep dislocation, which divides the territory into northern and southern sectors. It is shown that the Cis-Ural trough is an independent subdivision of the Cis-Ural-Aral border zone - the eastern border of the East European platform.
RELATIONSHIP FEATURES OF TEMPORARY CHANGES IN THE STRUCTURAL PARAMETERS OF A GRANITE SAMPLE WITH THE CHARACTER OF THE DEVELOPMENT OF THE PROCESS OF ITS DESTRUCTION
Authors: Беликов В.Т. , Рывкин Д.Г.
Published: July 2024

С использованием разработанного авторами алгоритма, проведена количественная интер- претация экспериментальных данных по шести амплитудно-частотным спектрам акустической эмиссии, зарегистрированным в процессе одноосного нагружения образца гранита. В результате интерпретации восстановлены функции распределения трещин по размерам, а также соответствующие распределения мощности акустической эмиссии на моменты регистрации каждого из амплитудно-частотных спектров. Полученные данные позволили исследовать характер временной эволюции структурных параметров образца, а также дать характеристику режимов развития процесса его разрушения в моменты времени, когда были зафиксированы амплитудно-частотные спектры.

Using the algorithm developed by the authors, a quantitative interpretation of experimental data on six amplitude-frequency spectra of acoustic emission, recorded in the process of uniaxial loading of a granite sample, has been carried out. As a result of the interpretation, the fracture size distribution functions were restored, as well as the corresponding acoustic emission power distributions at the moments of recording each of the amplitude-frequency spectra. The data obtained made it possible to study the nature of the temporal evolution of the structural parameters of the sample, as well as to characterize the modes of development of the process of its destruction at the moments of time when the amplitude-frequency spectra were recorded.
SEARCH FOR UNDERGROUND PASSAGES USING SEISMIC EXPLORATION ON THE EXAMPLE OF AN ABANDONED MONASTERY
Authors: Давыдов В.А.
Published: July 2024

Приведены материалы опытно-методических сейсморазведочных работ на территории бывшего монастыря в Челябинской области. По результатам исследований построены разрезы различных сейсмических параметров, отображающие основные структурные элементы среды с границами разделов и аномальной зоной, связанной с подземным ходом. Описывается применяемая методика совместного использования метода преломленных волн и многоканального анализа поверхностных волн для обнаружения подземных пустот. Подтвержден сформулированный ранее критерий локализации пустот с помощью коэффициента Пуассона. Выявлен новый сейсмический параметр, помогающий идентифицировать области разуплотненных грунтов и пустотного пространства.

The materials of experimental and methodological seismic surveys on the territory of the former monastery in the Chelyabinsk region are presented. According to the results of the research, sections of various seismic parameters were constructed, displaying the main structural elements of the medium with the boundaries of sections and the anomalous zone associated with the underground passage. The applied technique of the combined use of the method of refracted waves and multichannel analysis of surface waves for the detection of underground voids is described. The previously formulated criterion for localization of voids using the Poisson’s ratio is confirmed. A new seismic parameter has been identified that helps to identify areas of decompressed soils and void space.
EXPERIENCE OF USING SPECTRAL RATIOS H/V IN SEISMIC MICROZONING OF A BULK WASTE DAM AT THE ERDENET MINING AND PROCESSING PLANT (MONGOLIA)
Authors: Сенин Л.Н. , Сенина Т.Е.
Published: July 2024

В статье рассматривается способ сейсмического микрорайонирования с использовани- ем спектральных отношений H/V, где H – спектр результирующей горизонтальной компоненты сей- смических колебаний, а V – спектр вертикальной компоненты. Способ рассматривается в контексте его практического применения при сейсмических исследованиях насыпной дамбы, сформированной в процессе производственной деятельности горно-обогатительного комбината Эрдэнэт (Монголия). В основе способа, описанного в настоящей работе лежат представления о том, что влияние «тонкого слоя», расположенного непосредственно под сейсмическим датчиком, на изучаемом объекте в большей степени способствует усилению поперечной волны (S) и практически не изменяет продольную волну (Р). Эти принципы впервые были изложены в 1989 г. японским исследователем И. А. Накамурой. Ис- ходя из данного положения, отношение результирующего спектра горизонтальных компонент X и Y к спектру вертикальной компоненты Z будет характеризовать так называемую передаточную функцию, зависящую от «тонкого слоя» изучаемого объекта (верхняя часть грунтовой толщи). Практическим ре- зультатом примененного способа СМР явилась схематическая карта приращений сейсмической интен- сивности ΔI, демонстрирующая наиболее уязвимые участки грунтовой толщи объекта исследований.

The article discusses a method of seismic microzoning using spectral ratios H/V, where H is the spectrum of the resulting horizontal component of seismic vibrations, and V is the spectrum of the vertical component. The method is considered in the context of its practical application in seismic studies of a bulk dam formed during the production activities of the Erdenet mining and processing plant (Mongolia). The method described in this work is based on the idea that the effect of a “thin layer” located directly under the seismic sensor on the object under study is more conducive to the amplification of the shear wave (S) and practically does not change the longitudinal wave (P). These principles were first outlined in 1989 by the Japanese researcher Y. A. Nakamura. Based on this position, the ratio of the resulting spectrum of the horizontal X and Y components to the spectrum of the vertical Z component will characterize the so-called transfer function, which depends on the “thin layer” of the object under study (the upper part of the soil layer). The practical result of the applied SMR method was a schematic map of seismic intensity increments ΔI, showing the most vulnerable areas of the soil layer of the research object.
BOUNDARY OF THE MAGNETOACTIVE LAYER OF THE MIDDLE URALS FROM THE RESULTS OF ANOMALOUS MAGNETIC FIELD STUDYING AND GEOTHERMAL MODELING
Authors: Федорова Н.В. , Рублев А.Л.
Published: July 2024

В результате изучения аномального магнитного поля и определения параметров источников установлено, что нижняя граница магнитоактивного слоя может совпадать с границей Мохо, а толщина магнитоактивного слоя составляет 35-40 км на западном склоне Среднего Урала, где уралиды расположены на континентальной коре древней Восточно-Европейской платформы. Восточнее Главного Уральского глубинного разлома граница магнитоактивного слоя проходит значительно выше подошвы земной коры, на глубине 20-25 км.

As a result of anomalous magnetic field studying of the Middle Urals and determining the parameters of the sources, it was found that the lower boundary of the magnetoactive layer may coincide with the boundary of the Moho, and the thickness of the magnetoactive layer is 35–40 km on the western slope of the Urals, where the Uralids are located on the continental crust of the ancient East European platform. To the east of the Main Ural deep fault, the boundary of the magnetoactive layer is located significantly above the crust foot, at a depth of 20–25 km.
IDENTIFICATION OF DANGEROUS SOIL DECOMPRESSION AREAS BY GEOPHYSICAL METHODS DURING ENGINEERING-GEOLOGICAL SURVEYS
Authors: Давыдов В.А. , Горшков В.Ю.
Published: July 2024

Рассмотрены результаты применения электрометрических и сейсмических технологий для выявления областей локального разуплотнения грунтов техногенного и природного происхождения. Приведена методика полевых работ и основные этапы интерпретации данных. Показано, что ослабленные грунты повышенной трещиноватости выделяются пониженными значениями электрических сопротивлений и сейсмических скоростей. Применение геофизических методов позволило с высокой достоверностью идентифицировать разуплотнённые грунты, проследить зону тектонического разлома и определить ширину его влияния на участке изысканий под строительство.

The results of the application of electrometric and seismic technologies to identify areas of local soil decompression of man-made and natural origin are considered. The methodology of fi eldwork and the main stages of data interpretation are given. It is shown that highly fractured weakened soil can be distinguished by reduced values of electrical resistivities and seismic velocities. The use of geophysical methods made it possible to identify decompressed soils with high reliability, to trace the area of a tectonic fault and to determine the width of its infl uence for construction on the site of surveys.
EQUIPMENT FOR SIMULTANEOUS MEASUREMENT OF ROCK’S MAGNETIC AND ELECTRICAL PROPERTIES IN BOREHOLES DRILLED FROM MINE WORKINGS
Authors: Астраханцев Ю.Г. , Белоглазова Н.А.
Published: July 2024

Показана принципиальная возможность создания новой экспресс-методики выделения продуктивных слюдитовых жил в скважинах и забоях непосредственно в процессе добычных работ в подземном руднике. В статье приводится описание аппаратуры, позволяющей проводить одновременные измерения магнитной восприимчивости и электропроводности горных пород без сдвига точки записи. Разработанный прибор по диаметру и длине адаптирован для шпуровой съёмки в пределах горных выработок.

The principal possibility of creating a new express technique for isolating productive mica veins in wells and faces directly during mining operations in an underground mine is shown.The article describes the equipment that allows simultaneous measurements of the magnetic susceptibility and electrical conductivity of rocks without shifting the recording point. The developed device in diameter and length is adapted for hole shooting within mine workings.
STUDY OF INTERNAL STRUCTURE BIG MOUNDS OF MAGNETIC EXPLORATION
Authors: Овчаренко А.В. , Березина С.В.
Published: July 2024

Выполнена магнитная съемка на ряде больших курганов Оренбургской, Курганской и Тюменской областей. Предлагается усовершенствованный экспресс-метод решения обратной зада- чи для определения внутренней структуры курганов с учетом рельефа. Даются примеры картирова- ния и магнитной томографии курганов. Обсуждаются вопросы сохранения культурно-исторических ландшафтов в условиях высокой антропогенной и технической нагрузки на объекты исторического наследия.

Magnetic survey was carried out on a number of large barrows of the Orenburg, Kurgan and Tyumen regions. An improved rapid method of solving the inverse problem is proposed to determine the internal structure of the mounds taking into account the terrain. Examples of mound mapping and magnetic tomography are given. Issues of preservation of cultural and historical landscapes in conditions of high anthropogenic and technical load on objects of historical heritage are discussed.
ASSESSMENT OF INFORMATIVENESS OF FIELD GEOPHYSICAL METHODS AND DETAILED TESTING ON THE COPPER-PYRITE DEPOSIT OF CHUSOVOY IN THE URALS
Authors: Кузин А.В. , Банникова П.А.
Published: July 2024

Предметом исследования выступили графики кажущегося удельного электрического со- противления, поляризуемости, анизотропии, полученные в 70-80-е годы ХХ века на Чусовском мед- ноколчеданном месторождении. Известное по данным бурения и скважинных геофизических методов положение рудных тел в толще крутозалегающих кварц-серицитовых сланцев позволяет оценить ин- формативность полевых геофизических методов при поисках этих электропроводных и поляризую- щихся руд. Для численной оценки информативности применены понятия геометрической вероятности встречи различных геологических тел на профиле исследования и энтропии (меры неупорядоченности) системы геологических тел и сведений об этой системе по данным геофизических методов. Установле- на низкая информативность (первые десятки процентов) полевых методов. Это указывает на несовер- шенство тектоно-метасоматической физико-геологической модели месторождения и методики геофи- зических съёмок, применяемых на Среднем Урале в ХХ веке. Опытные детальные электроразведочные методы позволили уточнить строение рудовмещающих сланцев, выделить уровни рудоотложения.

The subject of research are the graphics apparent resistivity, chargeability, anisotropy, resulting in 70-80 years of the twentieth century in Chusovskoy sulfi de deposit. It is known from drilling and borehole geophysical methods the position in the thickness of the ore bodies subvertical quartz-sericite schist to evaluate the information content of the fi eld of geophysical methods in search of these conductive and polarizable ores. For a numerical estimate informativeness applied concepts of geometric probability meeting various geological bodies on the profi le of research and entropy (disorder measures) system of geological bodies and information about how this system according to the schedules of geophysical methods. Installed low information (a few tens of percent) fi eld methods. This points to the imperfection of tectonic-metsomatic physical and geological model of the deposit and geophysical, used in the Middle Urals in the twentieth century. Experienced detailed geoelectric methods are allowed to specify the structure of the ore-bearing shale, highlight the levels of ore deposition.
ARRANGE OF TEMPORARY SEISMOLOGICAL OBSERVATION POINTS ON THE TERRITORY OF THE SVERDLOVSK REGION
Authors: Косоротова Е.А. , Курданова А.А. , Воскресенский М.Н. , Парыгин Г.И.
Published: July 2024

Приведено описание процесса организации нескольких временных сейсмологических точек наблюдения на территории Свердловской области. Кратко охарактеризованы геологические условия в районе размещения станций. Рассчитаны значения отношения «сигнал-шум». Сделан спектральный анализ выбранных участков сейсмической записи на основании спектров мощности скорости смещений. Проведена обработка исходного материала по трём станциям: ARU, IGF2 и IGF3. Сформирован собственный каталог и соотнесен с региональным каталогом сейсмических событий. Обсуждается перспективность организации сейсмической сети в Свердловской области.

Several temporary seismological observation points organizing process of the Sverdlovsk region is described. The geological conditions in the area where the stations are located are briefl y described. The values of the signal-to-noise ratio are calculated and discussed. A spectral analysis of the selected sections of the seismic record is made based on the amplitude spectra and power spectra of the displacement velocity. The initial material was processed at three stations: ARU, IGF2 and IGF3. Its own catalog has been formed and correlated with the regional catalog of seismic events. The prospects of organizing a seismic network in the Sverdlovsk region are discussed.
Ethics Concerns in the Use of Computer-Generated Images for Human Communication
Authors: Simões José Manuel , Caldeira Wilson
Published: July 2024

The rapid growth of artificial intelligence (AI) tools has contributed to various image-generation techniques. These tools have had a significant effect on how we perceive contemporary communication. This study presents a broad overview of the challenges and consequences associated with the influence of AI on communication, and its findings are supported by thoughts collected from various books and academic publications. Nevertheless, incorporating AI into communication through synthetic imagery raises concerns about communication that require careful consideration. This study investigates various ethical concerns and the significance of ethical guidelines and responsible practices in creating these applications. It intricately weaves together philosophical reflections, ethical deliberations, and societal responsibilities, shedding light on the complex interplay between ethics, technology, and human values within the context of machine development and broader societal realms.
Using Simulation-Based Assessment for Event Management Students
Authors: Wilson Olivia , Hargarter Antje , Van Rensburg Bianca
Published: July 2024

This research project explores the effectiveness of simulation-based assessments (SBAs) as an alternative to practical assessments for event management (EM) students, considering the 2020 global pandemic's impact on higher education. SBAs mimic real-world scenarios, enabling innovative and authentic ways for assessors to determine how well candidates can put their knowledge, skills, and talents to use. For example, they give students an opportunity to instil and reinforce ethical principles and values essential for success in the workplace. The study aims to investigate the relationship between SBAs and graduate attributes, via a qualitative approach, to investigate and analyse students' lived experiences. Ten final-year EM students were selected purposively, with inclusion criteria. Semi-structured interviews were conducted using an original set of selected questions, and thematic analysis was used for data analysis. The study's findings suggest that if used correctly, SBAs can be an effective tool for developing students' graduate attributes, preparing them for employment. The article concludes on how to maximise the value of SBAs in preparing students for the workforce, especially when practical assessments are not feasible
Photoredox autocatalysis: towards a library of generally applicable reductive photocatalysts
Authors: Kaur Jaspreet , P. Mandigma Mark John , Bapat Nakul , Barham Joshua Philip
Published: July 2024

Dichotomous thinking dominates the field of synthetic photochemistry – either a reaction needs a photocatalyst or not. Herein, we report the discovery of photoredox autocatalytic pathway, a third mechanistic paradigm that is thus far overlooked, to access cyclic biaryl sulfonamides (BASNs). This reaction does not require exogenous catalyst as the visible light absorbing deprotonated product itself, with potent excited state reductive power, acts as the photocatalyst for its own synthesis. This finding implicated BASN as a novel organophotocatalyst architecture and allowed a rapid, modular, and low-cost combinatorial synthesis of a BASN library that expediated optimal photocatalyst screening. Furthermore, BASN was revealed as a general organophotocatalyst for a diverse set of transition metal-free transformations such as: intramolecular (spiro)-cyclizations, defunctionalizations, and C-C / C-heteroatom couplings.
DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design
Authors: Lacour Antoine , Ibrahim Hamza , Volkamer Andrea , Hirsch Anna K. H.
Published: July 2024

In this study, we introduce DockM8, an innovative open-source platform designed for consensus virtual screening in drug design. Leveraging various docking algorithms and scoring functions, DockM8 provides a highly customizable workflow for structure-based virtual screening. In rigorous evaluations across the DEKOIS 2.0, DUD-E, and Lit-PCBA datasets, DockM8 not only met but frequently surpassed state-of-the-art methods. Achieving average enrichments of 27%, 47.5%, and 13% respectively, DockM8 has proven its exceptional adaptability and generalizability across a variety of targets. Our study emphasizes the importance of tailoring the virtual screening strategy to specific targets, suggesting that no single pose selection or consensus method universally outperforms others. DockM8's user-friendly interface and minimal programming requirements make advanced virtual screening accessible to a broader scientific community. DockM8 is freely available at https://github.com/DrugBud-Suite/DockM8.
Photothermal Conversion Recycling of Commercial Polystyrene Plastic
Authors: Oh Sewon , Jiang Hanning , Kugelmass Liat , Stache Erin
Published: July 2024

Photothermal conversion can promote plastic depolymerization (chemical recycling) through light-to-heat conversion. The highly localized temperature gradient on photothermal agent surface allows selective heating with spatial controls not observed with bulk heating. However, identifying practical photothermal agents that are easily incorporated and reusable can be challenging. Interestingly, the rarely recycled black plastics containing carbon black is a potential candidate for photothermal conversion recycling. Herein, we use photothermal conversion to depolymerize commercial polystyrene plastics back into styrene monomers using the pigment in black plastics. Synthesized polystyrene-carbon black composites were depolymerized under white LED light irradiation, producing styrene monomer in up to 60 % yield. We demonstrate the recyclability of monomer and carbon black for a fully circular plastics economy. Ultimately, commercial black polystyrene samples are successfully converted to styrene through photothermal depolymerization without additional additives, with yields up to 70 % under focused solar irradiation in just 5 minutes. Broadly, this sustainable method holds the potential to actualize a closed-loop economy of black plastics.
Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies
Authors: Fedik Nikita , Li Wei , Lubbers Nicholas , Nebgen Benjamin , Tretiak Sergei , Li Ying Wai
Published: July 2024

The growing interest in machine learning (ML) tools within chemistry and material science stems from their novelty and ability to predict properties almost as accurately as underlying electronic structure calculations or experiments. Transition path sampling (TPS) offers a practical way to explore transition routes between metastable minima such as conformers and isomers on the multidimensional potential energy surface. However, TPS has historically suffered from the computational cost vs. accuracy trade-off between affordable force-field simulations and expensive high-fidelity quantum mechanical calculations. ML interatomic potentials combined with TPS offer a new approach for the exploration of transition pathways at near-quantum mechanical accuracy, while keeping the computational cost comparable to classical force fields. In this study, we employ the HIP-NN-TS and ANI-1x neural network-based ML potentials, both trained on the ANI-1x dataset of 5 million HCNO structures. We first verify the correctness of our approach by applying it to alanine dipeptide and compare the resulting energy surface and transition paths to the literature. Our findings suggest that proposed approach holds promise for conformational searches, as evidenced by the chemical accuracy (errors ≲ 1 kcal/mol) for thermal molecular dynamics trajectories of alanine dipeptide. While we were able to successfully reconstruct alanine dipeptide’s potential landscape using both HIP-NN-TS and ANI-1x frameworks, we observed that ML models with lower accuracy may still recover additional important conformations. We also find that active learning, augmenting the training data by structures taken from TPS trajectories, improved the accuracy by ~30% with small amounts of additional data. Finally, we evaluated a more intricate case, azobenzene, and reiterated that seemingly simple torsions may bear a challenge for ML potentials and limit their applications in TPS. Inability of HIP-NN-TS to correctly describe the energetics of major rotational pathway in azobenzene isomerization highlights deficiencies of the reference method in describing the electronic degrees of freedom. Our study underscores the importance of domain expertise in selecting physically meaningful pathways for benchmarking ML potentials, especially considering the intricacies of electronic structure in chemical dynamics and non-equilibrium processes.
DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C14H30
Authors: Bowman Joel , Qu Chen , Houston Paul , Allison Thomas , Schneider Barry
Published: July 2024

Hydrocarbons are ubiquitous as fuels, solvents, lubricants, and as the principal components of plastics and fi�bers, yet our ability to predict their dynamical properties is limited to force-�eld mechanics. Here, we report two machine-learned potential energy surfaces (PESs) for the linear 44-atom hydrocarbon C14H30, using an extensive data set of roughly 250,000 DFT (B3LYP) energies for a large variety of con�figurations, obtained using MM3 direct-dynamics calculations at 500 K, 1000 K and 2500 K. The surfaces, based on Permutationally Invariant Polynomials (PIPs) and using both a many-body expansion approach and a fragmented-basis approach, produce precise �fits for energies and forces and also produce excellent out-of-sample agreement with direct DFT calculations for torsional and dihedral angle potentials. Going beyond precision, the PESs are used in molecular dynamics calculations that demonstrate the robustness of the PESs for a large range of conformations. The many-body PIPs PES, although more compute intensive than the fragmented-basis one, is directly transferable for other linear hydrocarbons.
(Pyridyl)-Aminotriazoles as Versatile Synthetic Synthons: Amido Complexes, “Normal” Triazole-Based Imines and Metallo Mesoionic Imines
Authors: Rudolf Richard , Sarkar Biprajit
Published: July 2024

Mesoionic compounds are currently hugely popular in several fields such as organic chemistry, organometallic chemistry and homogeneous catalysis. A new class of mesoionic compounds are the mesoionic imines (MIIs). For MIIs based on a 1,2,3-triazole core, the synthetic strategy involves alkylation/arylation of the triazole-N3 atom and subsequent deprotonation to de-liver MIIs. We present here 5-amino-4-pyridyl-1,2,3-triazole as an alternative and versatile synthon for generating metallo-MIIs. In this approach, we make use of metallation at the N-pyridyl/N3-traizole chelating pocket (instead of quarternisation of N3-triazole) and subsequent deprotonation to generate highly versatile and tunable metallo-MIIs. These unprecedented metallo-MIIs contain a highly nucleophilic N-donor site, and a tunable electrophilic metal site within the same platform. Apart from displaying strong and directed H-bonding interactions like their “classical” MII analogues, the metallo-MIIs engage in aromatic C-F activation as well as meta-C-H activation reactions. Facile synthesis of homo and heterodincuelar complexes which contain a mixed coordinative saturation/unsaturation with these metallo-MICs is presented. Apart from the metallo-MICs we have also used 5-amino-4-pyridyl-1,2,3-triazole as a viable precursor to generate the first examples of amido-1,2,3-triazole complexes and the first example of a “normal” (and not mesoionic) 1,2,3-triazole based imine. Apart from a combination of synthetic chemistry, multinuclear NMR spectroscopy and single crystal X-ray diffraction, (TD)DFT calculations were also used to shed light on the electronic structure and the frontier orbital situation of these compounds. Our results thus establish metallo-MIIs as a versatile new class of mesoionic compounds that combine the modularity of click reactions, with the functionality of metal fragments to generate electronically ambivalent compounds with a huge potential in synthetic chemistry, catalysis and beyond.
Polycyclization decorated organoboron emitters with hetero[8]helicenes electronic structure for highly-efficient and stable narrowband circularly polarized electroluminescence
Authors: Li Chenglong , Zhou Jianping , Dai Hengyi , Li Meng , Zhang Dongdong , Duan Lian
Published: July 2024

Multiresonance organoboron helicenes are promising narrowband circularly polarized luminescence (CPL) emitters, which, however, still face formidable challenges to balance a large luminescence dissymmetry factor (glum) and a high luminescence efficiency. Here, two pairs of organoboron enantiomers (P/M-BN[8]H-ICz and P/M-BN[8]H-BO) with the same hetero[8]helicene geometric structures are developed through polycyclization decoration. We find that it is the helicity of helicene electronic structures rather than the geometrical one that determines the molecular dissymmetry property as a larger electronic helicity could enhance the electron-orbital coupling of the helicene structure. Therefore, P/M-BN[8]H-BO who possesses a hetero[8]helicene electronic structure realizes a nearly one-order-of-magnitude higher glum (+2.75/-2.52ⅹ10−3) and a higher photoluminescence quantum yield (PLQY) of 99% compared with P/M-BN[8]H-ICz bearing only a hetero[6]helicene electronic structure (glum of only +2.41/-2.37ⅹ10−4 and PLQY of 95%). Moreover, BN[8]H-BO exhibits a narrowband green emission peaking at 538 nm with a full-width at half-maxima of merely 34 nm, narrower than most multiresonance CPL helicenes. The corresponding organic light-emitting diodes simultaneously realize a high external quantum efficiency of 31.7%, an electroluminescence dissymmetry factors (gEL) of +5.23/-5.07ⅹ10−3, and an extremely long LT95 (time to 95% of the initial luminance) of over 731 h at an initial luminance of 1000 cd/m2.
Filling the gap in LogP and pK_a evaluation for saturated fluorine-containing derivatives with machine learning
Authors: Gurbych Oleksandr , Pavliuk Petro , Krasnienkov Dmytro , Liashuk Oleksandr , Melnykov Kostiantyn , Grygorenko Oleksandr
Published: July 2024

Lipophilicity and acidity/basicity are fundamental physical properties that profoundly affect the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting lipophilicity, measured by LogP (1-octanol-water distribution coefficient logarithm), and acidity/basicity, measured by pKa (negative of acid ionization constant logarithm), is essential for early drug discovery success. However, the limited availability of experimental data and poor accuracy of standard LogP and pKa assessment methods for saturated fluorine-containing derivatives pose a significant challenge to achieving satisfactory results for this compound class. We compiled a unique dataset of saturated fluorinated and corresponding non-fluorinated derivatives with LogP and pKa experimental values to overcome this challenge. Aiming to create an optimal approach to acidity/basicity and lipophilicity prediction, we evaluated, trained from scratch, or fine-tuned more than 40 machine learning models, including linear, tree-based, and neural networks. The study was supplemented with a substructure mask explanation (SME), which confirmed the critical role of the fluorinated substituents on both physicochemical properties studied and testified to the consistency of the developed models. The results were open-sourced as a GitHub repository, pip, conda packages, and a KNIME node, allowing the public to perform the targeted molecular design of the proposed class of compounds.
Taming Tethered Nitreniums for Alkene Functionalization Reactions
Authors: Sathyamoorthi Shyam , Silver Raju , Nirpal Appasaheb
Published: July 2024

Here, we present the first examples of amino-trifluoroacetoxylations of alkenes using N-alkoxy carbamate tethers. The trifluoroacetate group can be conveniently removed from the product by treatment with a solution of NH3 in MeOH. Hypervalent iodine oxidants mediate this transformation, providing a “green” alternative to existing intramolecular aminohydroxylation protocols which use toxic metals such as osmium. In all cases examined, the reaction is regioselective and stereospecific, with the geometry of the starting alkene controlling the diastereomeric outcome. By analogy to prior art and from our own observations, we posit that a transient nitrenium species serves as a key intermediate in this transformation.
Machine Learning-Driven Optimization of Gas Diffusion Layer Microstructure for PEM Fuel Cells
Authors: Lou Omongos Rashen , Galvez-Aranda Diego , Zanotto Franco , Vernes Andras , Franco Alejandro A.
Published: July 2024

The gas diffusion layer (GDL) is a vital component within PEMFCs, playing a crucial role in mass and heat transport. Enhancing the microstructure of the GDL directly improves transport properties, thereby leading to more efficient and durable PEMFCs. In this study, we developed a novel machine learning methodology to optimize the microstructure and properties of the GDL. The developed optimization framework, to the best of our knowledge, is the first of its kind and demonstrated high efficacy, with an R2 score ~95 % in 6 out of 7 properties and a R2 score ~90 % for the contact resistance, in identifying optimal manufacturing parameters to stochastically generate GDL microstructures and their associated properties. We validated our machine learning approach by comparing the predicted GDL properties to those calculated through digital characterization using physics-based methods from the stochastically reconstructed GDL, using the optimal manufacturing parameters identified by the optimizer. Our machine learning model was able to accurately predict 7 GDL properties with a significant decrease on the computational cost (~3 seconds wall time) compared to the physics-based calculations which takes ~3 - 4 hours wall time. In addition, the developed optimizer framework presented low fiber concentration accompanied by low compression ratio to achieve maximum diffusivity and minimum GDL-MPL contact resistance. Furthermore, prioritizing maximum electrical and/or thermal conductivities while minimizing GDL-MPL contact resistance require high fiber concentration with high compression ratio. This optimization strategy shows significant potential for improving gas transport, water management, efficient current collection, and thermal regulation within PEMFCs.
Temporal Changes of 234U/238U, 234U, and Element Concentrations in Mineral Water from Carbonates in the Olkha Well, Southern Siberian Platform: Conditions for Displaying Cherdyntsev-Chalov effect
Authors: Rasskazov S.V. ,   Institute of the Earth's Crust SB RAS, Ilyasova A.M. , Chebykin E.P. ,   Irkutsk State University,   Institute of the Earth's Crust SB RAS,   Institute of the Earth's Crust SB RAS,   Limnological Institute SB RAS
Published: July 2024

Based on monitoring results of 2013–2022, the time-varying ratios of components in mineral water from carbonates containing gypsum and anhydrite are determined, when the activities ratios 234U/238U (AR4/8) vary from 11.82 to 15.71. With increasing this indicator, the activity of 234U (A4) also increases in mineral water, with maxima and minima occurring in 2017–2022. Variations in A4 are consistent with changes in total mineralization, the contents of all macrocomponents (Ca, Na, Mg, Si, K, S, and Cl), and some microcomponents (U, Li, B, V, Mn, Br, Y, Rb, and Sr), with an inverse trends of the other microcomponents (Cu, Sc, Nb, Mo, Ba, Ti, Zr, and Cr). It is inferred that U isotopes vary in mineral water due to changes in the chemical dissolution of carbonates. Mineral water is enriched in 234U recoil atoms like other dissolving components, whereas OA4/8 is complicated by the dependence of U dissolution on oxidation-reduction potential (ORP).
Root structure of the Dariganga and Vitim volcanic fields of the Japan-Baikal geodynamic corridor: Relationships between sources of Late Cenozoic magmatic melts and modern local low-velocity anomalies in the upper mantle
Authors: Rasskazov S.V. ,   Institute of the Earth's Crust SB RAS, Chuvashova I.S. , Yasnygina T.A. , Saranina E.V. ,   Irkutsk State University,   Institute of the Earth's Crust SB RAS,   Irkutsk State University,   Institute of the Earth's Crust SB RAS,   Institute of the Earth's Crust SB RAS,   Vinogradov Institute of Geochemistry SB RAS
Published: July 2024

In the Dariganga volcanic field of southeastern Mongolia, mainly basalt and tephrite melts with a MgO content of 5–11 wt. % and La/Yb ratio 7–40, derived from the mantle region of transition from the asthenosphere to the lithosphere, erupted in the last 14 million years. Basanite melts with a high MgO content (11–15.8 wt. %) and phonotephrite melts with a high La/Yb ratio (40–54) played a special role. Some basanites erupted after melting of the material of a residual slab source with a high potential temperature (Tp = 1489 °C) in the time interval of 10–5 million years ago, others due to melting of an OIB-like source at Tp up to 1423 °C about 4–3 million years ago. Phonotephrites resulted from low-temperature degassing of mantle fluids during the Quaternary. For the sources of basanites and phonotephrites, Pb-isotope age estimates yield age estimates for the protomantle (4.47 and 4.45 Ga, respectively) and age-modified mantle (3.11 and 2.74 Ga, respectively). We suggest that Quaternary degassing of mantle fluids with phonotephrite eruptions in the Dariganga volcanic field is reflected in the generation of the local East Mongolian anomaly of low S-wave velocities in the upper mantle on the SSW flank of the Japan-Baikal geodynamic corridor and that similar mechanism of Quaternary degassing of mantle fluids is responsible for the formation of the local North Baikal low-velocity root structure of the Vitim volcanic field at the axial part of the geodynamic corridor. High-Mg rocks (basanites and picrobasalts) of the latter volcanic field has been shifted relative to the root structure by 300 km in the last 16 million years.
Evolution of Cenozoic Volcanism and its Sources in the Dariganga-Chifeng (Dachi) Zone: Involvement in Tectonic Reactivation of the Keel at the North China Craton and Deep Mantle beneath Adjacent Geological Unites
Authors: Rasskazov S.V. ,   Institute of the Earth's Crust SB RAS, Chuvashova I.S. , Yasnygina T.A. , Saranina E.V. ,   Irkutsk State University,   Institute of the Earth's Crust SB RAS,   Irkutsk State University,   Institute of the Earth's Crust SB RAS,   Institute of the Earth's Crust SB RAS,   Vinogradov Institute of Geochemistry SB RAS
Published: July 2024

In this paper, volcanism of the fields of the Dachi zone (Dariganga, Abaga, Dalinuoer, and Chifeng) that extends for more than 500 km in the border regions of southeastern Mongolia and northern China is considered. It is inferred that the zone has undergone a common evolution in the last 24 Ma, starting from the boundary of the North China Craton. Volcanism propagated northward, through the west-east Solonker suture zone into the Xing'an block. It is suggested that the Solonker suture zone was involved in left-lateral motions after 15–14 Ma eruptions in the Dariganga, Abaga, and Dalinuoer fields and after the final (ca. 5 Ma) eruptions in the northern margin of the Chifeng field. The nature of source changes during the evolution of volcanism is assessed from Pb isotopes of volcanic rocks with additional information on the Sm/Nd ratio based on Nd isotope variations. In sources of volcanic rocks from the southern part of the Dachi zone (Chifeng field), a component of the cratonic mantle keel is determined. The development of the process of cratonization of the mantle and crust is assumed to have occurred about 2.23 billion years ago due to degassing of the mantle originated from the Hadean magmatic ocean, which solidified 4.47 billion years ago. Volcanic rocks of the Abaga and Dalinuoer fields are characterized by the youngest protolith, corresponding to a geochron of 4.44 billion years.
A few separation axioms on Nα*AS - closed sets in nano topological space
Authors: I Sahaya Dani T
Published: July 2024

This work goal is to gain the relation between a number of the existing sets using inducing and investigating the capabilities of Ɲα*AS -T0 space, Nα*AS-T1space, Nα*AS -T2 space.