bluuebunny/crossref_metadata_2025 huggingface dataset:
Diagnostic Value of Platelet Indices in Patients with Pulmonary Embolism
Authors: Tanra Andi Handayani , AT Lopa , T Esa , DE Rauf
Published: December 2020

Pulmonary embolism is caused by a thrombus that blocks the pulmonary artery. The role of the platelet is mainly relatedto the formation of thrombus. This study aimed to determine the diagnostic value of platelet indices in patients withpulmonary embolism. This study was a retrospective observational research involving 55 patients with and withoutpulmonary embolism at the period of January 2014 and June 2019 at Dr. Wahidin Sudirohusodo Central Hospital, Makassar.The diagnosis of pulmonary embolism was based on CT angiography. Platelet Indices (PI), Mean Platelet Volume (MPV),Platelet Distribution Width (PDW), and plateletcrit (Pct) were analyzed respectively in two groups. Thirty-one (56.3%)patients were diagnosed with pulmonary embolism. There was significant difference of MPV and Pct values betweenembolism and non-embolism group (9.3±1.5 fL vs. 9.5±0.7 fL, p=0.49) and (0.2±0.1% vs. 0.2±0.1%, p=0.82). Contrastingly,there was a significant difference in PDW value between the two groups (13.2±4.9 fL vs. 9.9±1.1 fL, p=0.002). ReceiverOperating Characteristics (ROC) analysis showed cut-off value â‰¥ 10.5 fL of PDW with a sensitivity of 77.4%, a specificity of75%, Positive Predictive Value (PPV) of 80%, and Negative Predictive Value (NPV) of 72%. Platelet indices (PDW) showed agood diagnostic value on pulmonary embolism disease with a cut-off value â‰¥ of 10.5fL.
Correlation between Hemostasis Profile and Sepsis Outcome
Authors: Melansi Sisi , Rahmawati Eny , Susilawati Susilawati
Published: December 2020

Sepsis is an organ dysfunction caused by infection. Excessive cytokine activation, which causes hemostasis disorder israted by Prothrombin Time (PT), activated Partial Thromboplastin Time (aPTT), fibrinogen, and D-dimer tests. Hemostasisdisorder can affect several sepsis outcomes (mortality and duration of treatment period). This study aimed to determine thecorrelation between hemostasis profile and sepsis outcome. This research was an analytical-observational withretrospective cohort study design with subjects consisting of 76 sepsis patients at Dr. Mohammad Hoesin Hospital,Palembang. The data were obtained by medical record observation and analyzed by Chi-Square and Spearman tests. From76 sepsis patients, 76.7% of subjects had normal PT; 88.2% had normal aPTT; 71.1% had elevated fibrinogen, and 100% hadelevated D-dimer. The patients' sepsis outcomes showed that 67.1% survived, and 32.9% has died, and the duration of thetreatment period without much differences is as long as â‰¤ 12 days and > 12 days. The statistical analysis showed that therewas no significant relationship between PT, mortality, duration of the treatment period (p=1.000; p=0.418), between aPTT,mortality, duration of the treatment period (p=0.709; p=0.480), between fibrinogen, mortality, duration of the treatmentperiod (p=0.350; p=1.000), and there was a weak negative correlation between D-dimer mortality and duration of thetreatment period (p=0.459; p=0.939). It could be concluded that there was no significant correlation between hemostasisprofile and sepsis outcome.
Расчетный анализ давлений на корпус танкера при ударах о льдину
Authors:   А.С. Ковров, В.В. Новиков
Published: December 2020

Представлены примеры ледовых повреждений транспортных судов ледового класса при плавании во льдах и результаты расчета ударных нагрузок на корпус при столкновении танкера категории Ice3 и льдины с различным очертанием кромки. Приведены зависимости контактных давлений на борт в носовой оконечности, глубины смятия льда, времени соударения, протяженности линии соприкосновения корпуса и льдины при разной скорости судна, полученные с использованием расчетной методики строительной механики корабля. Впервые установлен значительный рост интенсивности контактных давлений льдины с угловой кромкой на борт при малом увеличении скорости танкера. По результатам 3D моделирования процесса удара льдины в корпус танкера выполнен анализ давлений на борт в средней части судна. Проведено сравнение значений интенсивности контактных давлений с расчетными регламентируемыми величинами в носовой оконечности и середине судна. Полученные результаты указывают на необходимость при проектировании ледовых усилений учитывать превышение нормируемых нагрузок для носовой оконечности в эксплуатационном диапазоне скоростного режима во льдах.
Ключевые слова: удар льдины, контактное давление, время соударения, интенсивность нагрузки

At present paper the examples of ice-class vessels damages and the results of dynamic loads calculation applied to the hull of a tanker ship with Ice3 class and floe ice with different edge contours are presented. The dependences of contact pressures on the bow part of the vessel, floe ice destruction depth, contact time
and area for different speed were obtained with the structural mechanics of the ship methods.
Modelling results show a significant increasing the contact pressure intensity of an ice floe with a corner edge
on to the vessel hull with the increasing the tanker speed. The 3D numerical model was used for dynamics
pressure assessment on the middle part of the vessel.
A comparison of contact pressure calculated values with the regulated values for bow and middle parts of the
vessel was carried out. The obtained results show the necessity to take into account the exceedance of regulated
loads to the bow part of the vessel in actual speed range during the ice navigation conditions.
Keywords: ice floe impact, contact pressure, impact time, load intensity
Optimization and kinetics studies on exopolysaccharide production using Klebsiella oxytoca ICCF 419 strain, and glucose as substrate
Authors: TOMULESCU CATERINA , MOSCOVICI MIȘU , STOICA ROXANA MĂDĂLINA , ALBU GABRIEL BUJOR , SEVCENCO CLAUDIA , VAMANU ADRIAN
Published: December 2020

The present work aimed to investigate the efficiency of kinetic modeling and Response Surface Methodology (RSM), by employing a Central Composite Rotatable Design (CCRD) and to evaluate the effects of carbon and nitrogen sources, inoculation volume, and bioprocess time on an exopolysaccharide (EPS) producer, Klebsiella oxytoca ICCF 419, in batch fermentation with shaken flasks. Among the kinetic models tested, logistic equations were found to fit accordingly, with a correlation coefficient (R2 ) of 0.999. The interaction between glucose and corn steep liquor was found to have a significant impact on the EPS production, and glucose (2% w/v), and a 5% v/v inoculum of 24 hours age, are sufficiently to positively affect the bioprocess, if it is desired only a maximum cell growth, but not associated with the polymer synthesis. The optimal formula predicted by the RSM design was experimentally validated by the following results: 12.16 g EPS/L and 1.65 dry biomass/L, after 48 hours fermentation.
Antimicrobial activity of camelina oil and hydroalcoholic seed extracts
Authors: RĂDUCU (POPA) ALINA-LOREDANA , POPA (BURLACU) AGLAIA , BOIU-SICUIA OANA-ALINA , ISRAEL-ROMING FLORENTINA , CORNEA CĂLINA PETRUȚA , JURCOANE ŞTEFANA
Published: December 2020

Camelina sativa is well-known for its polyunsaturated fatty acids content. Beside the lipidic profile, the seeds contain phenolic compounds with antioxidant, antimicrobial and anticarcinogenic activity. This study aims to assess the antimicrobial activity of some camelina extracts, using the disc diffusion assay. Camelina oil and seed extracts in tree types of hydroalcoholic solvents (ethanol, i-propanol and methanol) were used in this study. All these were evaluated for antimicrobial activity against six different human pathogens: Bacillus cereus, Salmonella typhimurium, Enterococcus faecalis, Staphylococcus aureus, Candida albicans and Candida parapsilosis, and other five plant pathogens: Botrytis cinerea, Fusarium oxysporum, Monilinia sp., Penicillium sp. and Sclerotium sp. B. subtilis ATCC 6633 was used as reference, due to its high sensitivity to antimicrobial compounds. Three methods to obtain hydroalcoholic extracts were tested. The 90% propanolic extracts have shown the highest antimicrobial activity against Salmonella typhimurium, Enterococcus faecalis and S. aureus. A larger spectrum of antimicrobial activity was revealed when the extraction was made under shaking.
Pierre Bourdin against Rene Descartes: Statement of Incompatibility of Positions
Authors: Goran Vasily P.
Published: December 2020

The paper offers an analysis of the argument of priest P. Bourdin in his actual discussion with the philosopher R. Descartes, initiated by the response of this priest to the philosophical treatise “Meditations on the first philosophy...”. The paper also provides a historical and philosophical assessment of their positions. Particular attention is paid to the fact that Bourdin very persistently tried to clarify the conceptual basis on which Descartes rests his decision to consider the mind of a person incorporeal. In addition, Descartes considered the mind isolated from the body and independent of it so completely as to recognize it continuing to exist even after the death of the body. Since, according to Bourdin, Descartes’ efforts did not have a convincing positive result, the priest rejected this concept of the philosopher and the isolation of the mind from the body, and the immortality of the mind. This position of the church hierarch cannot but be recognized as materialistic. As a result, the paradox of the situation is established. On the question of the relationship between a person’s body and soul, the church hierarch essentially upholds a materialistic position, and one of the largest natural scientists of that time has a religiously idealistic idea of the immortality of the human soul.
Philosophical Ontology and Rational Justification: The Ontological Aspects of Theoretical Knowledge
Authors: Karpovich Valentin N.
Published: December 2020

Philosophical ontology is a difficult to define category of objects, right up to the mixing of different levels of abstraction. As a result, various interpretations are possible, even paradoxical ones. Modern logical theories, unlike traditional logic, make it possible to identify the difficulties and outline ways to explain different types of ontological premises of theoretical knowledge, including philosophical doctrines.
Categorical-Systemic Thinkingas a Tool for the Reengineering of intellectual Activity
Authors: Sheremet Anna A.
Published: December 2020

The textbook by G. D. Boush and V. I. Razumov “The methodology of scientific research (in candidate and doctoral dissertations)” fills in the lack of fundamental and systematized works on the methodology of scientific research. The authors consistently and deeply expound the logic and procedure of preparing scientific research, reveal the heuristic potential of significant methodological approaches, technologies and scientific methods. Particular attention is paid to the categorical-system methodology, which allows to analyze the object at the essential level and achieve holistic, consistent knowledge. The textbook should be recommended to anyone who is interested in developing their own cognitive potential, logic and methodology of thinking, understood as a tool for reengineering intellectual activity.
Special Aspects of the Formation of Tajik Enlightenment
Authors: Mulloboeva Dilfuza A.
Published: December 2020

The article provides an analysis of the special features of the formation of Tajik enlightenment. The author also analyzes the concept of enlightenment as a social, political and cultural phenomenon in society. She indicates the periods of formation and development of Tajik enlightenment. It is noted that the emergence of Tajik enlightenment has internal and external causes. The author of the article relies on the available research to prove that Tajik enlightenment as a cultural phenomenon at a certain stage in the historical development of the Tajik people became the movement of jadidism.
D. Dennett’s Real Patterns as a Modal Ontology: Essentialist Interpretation of Truth-Making
Authors: Golovko Nikita V.
Published: December 2020

The paper aims to make a satisfactory realistic interpretation of the solution of the truth-making problem within the framework of D. Dennett’s real patterns conception in order to show that D. Dennett’s ontology can be interpreted in a realistic sense not only within the framework of J. Ladyman’s structural realism. As a starting point, the solution of the truth-making problem within the concept of “serious essentialism” by E. J. Lowe is considered. Our thesis is that the expansion of the D. Dennett’s conception with E. J. Lowe’s “serious essentialism” leads us to the conclusion that D. Dennett’s ontology not only receives a satisfactory realistic interpretation of the solution of the truth-making problem, but also provides an opportunity to answer properly to the definition of scientific realism given by M. Devitt.
Gestión ambiental para la innovación y competitividad de las organizaciones ecoturísticas en áreas protegidas
Authors: Ruiz-Cabezas Meri , García-Moreno Angélica , Martínez-Zabaleta Mercedes
Published: December 2020

El propósito del presente artículo es analizar la gestión ambiental como estrategia para la innovación y competitividad de las organizaciones prestadoras de servicios ecoturísticos en áreas protegidas, como es el caso del Parque Nacional Natural Tayrona. Se planteó el enfoque cualitativo y técnicas como el análisis documental, la observación cualitativa, la entrevista no estructurada. Los resultados ofrecen una percepción de estas organizaciones sobre la gestión ambiental y el desarrollo de su actividad productiva; las estrategias y herramientas ambientales utilizadas en el sector ecoturístico. La investigación se realiza en áreas de interés ecológico y ambiental aprovechada por organizaciones que desarrollan actividades productivas generadas por el consumo de turistas extranjeros y nacionales; así como las implicaciones en procesos de innovación y competitividad para este tipo de organizaciones que operan en los sectores de Cañaveral y Arrecifes del Parque Nacional Natural Tayrona. Se concluye acerca de la aplicación continua de estrategias ambientales preventivas e integradas a los procesos productivos, los productos y los servicios con el fin de incrementar la eficiencia, competitividad y rentabilidad de las organizaciones.
THE ILLEGAL TRADE ON THE VOLHYN’ SECTION OF THE POLISH-SOVIET BORDER DURING 1920–1924
Authors: Marchuk Volodymyr
Published: December 2020

The article is dedicated to the issue of the illegal trade on the Volhyn’ section of the Polish-Soviet border. The customs policy was a part of the state’s foreign policy and the smuggling has arose and developed as a counteraction to this policy. The foreign policy of the state and the domestic economic situation have determined the causes of smuggling, the range and channels of smuggled goods’ transportation. The Soviet Ukraine and the Second Polish–Lithuanian Commonwealth have suffered significant losses as a result of the First World War and the Soviet-Polish wars and were in the highly difficult economic conditions. Smuggling was an inevitable consequence of the industrial goods and food shortage. During 1920 – 1924 the Volhyn’ section of the Polish-Soviet border becomes a place of an active illegal trade between Poland and Soviet Ukraine. Unsettled border on both sides, weak security contributed to the spread of smuggling, which mainly the local people took part in. During the period studied, the range of smuggled goods has changed – in the 1920 – 1921 period, together with manufacture, the greater part of the smuggled goods were consumer goods, such as: spices (bay leaF. pepper, cinnamon), tea, coffee, cacao, chocolate, matches, candles, blacking, soap, etc. The flow of smugglers, as well as the goods’ quantity, was not always the same and, first of all, depended on the border’s security both, form the Polish and Soviet side; however, it was inconsistent. In further, the consumer goods disappear from the list of smuggled goods, being replaced with of all sorts of manufactured goods.
Features of changes in refraction in children with congenital aniridia
Authors: Суханова Н.В. , Катаргина Л.А. , Васильева Т.А. , Марахонов А.В. , Зинченко Р.А.
Published: December 2020

Снижение остроты зрения при врожденной аниридии связано с дефектом радужной оболочки и комплексом изменений разной степени выраженности других структур глаза (роговица, зрительный нерв, сетчатка и др.). Прогнозирование изменения рефракции - сложная проблема, так как имеются широкие вариации состояния структур и функций глаза с момента рождения и их динамики с возрастом, а также вариации, обусловленные как генетическими факторами, так и адекватностью лечебно-профилактических мероприятий, и приверженностью пациентов к коррекции. В представленном сообщении описано изменение рефракции у 57 детей от 2 месяцев до 7 лет жизни с РАХ6-ассоциированной врожденной аниридией.

Reduced vision acuity in congenital aniridia is associated with a defect in the iris and a complex of changes of varying degrees of severity in other eye structures (cornea, optic nerve, retina, etc.). Prediction of changes in refraction is a complex problem, since there are wide variations in the state of the structures and functions of the eye from birth and their dynamics with age, as well as variations due to both genetic factors and the adequacy of treatment and prophylactic measures as well as patient’s adherence to therapy. The article describes the changes in refraction in children aged from 0 to 7 years old with PAX6-associated congenital aniridia.
Clinical and genetic characteristics of chronic pancreatitis in patients under 20 years old
Authors: Литвинова М.М. , Хафизов К.Ф. , Никольская К.А. , Винокурова Л.В. , Дубцова Е.А. , Мацвай А.Д. , Ипатова М.Г. , Хавкин А.И. , Мухина Т.Ф. , Бордин Д.С.
Published: December 2020

Хронический панкреатит (ХП) представляет собой актуальную проблему современной медицины. При проявлении ХП у детей заболевание протекает особенно тяжело и часто требует хирургического лечения. В России работ по выявлению генетических причин панкреатита крайне мало. Еще меньше данных о влиянии генетических факторов на риск развития панкреатита у детей. В настоящей работе с помощью технологии массового параллельного секвенирования проведено генотипирование 25 больных ХП с манифестацией заболевания до 20 лет. Секвенировалась кодирующая последовательность генов SPINK1 и PRSS1. В группе обследуемых выявлено 11 носителей мутаций анализируемых генов, что составляет 44% от общего числа больных. Установлен спектр мутаций и особенности клинического течения ХП у лиц моложе 20 лет в России. Выявление молекулярно-генетической причины ХП позволяет прогнозировать характер течения заболевания и проводить профилактику болезни у ближайших родственников больного.

Chronic pancreatitis (CP) is an urgent problem of modern medicine. If CP manifests in childhood, the course of the disease is particularly severe and often requires surgical treatment. In Russia there are few investigations of the genetic causes of pancreatitis. There is even less data on the influence of genetic factors on the pancreatitis development in children. In this study we performed genotyping of 25 CP patients with a clinical manifestation of the disease at the age under 20 years old. Genetic analysis was carried out by Next Generation Sequencing (NGS). All coding regions of the SPINK1 and PRSS1 genes were analyzed. Mutations of the mentioned genes were found in 11 patients (44%). The spectrum of mutations and the clinical course of CP in Russian individuals younger than 20 years old have been established. The identification of the molecular genetic cause of CP helps to predict the severity of the disease and to prevent the disease in the relatives of the patient.
System for computer diagnosis of hereditary diseases
Authors: Кобринский Б.А. , Благосклонов Н.А. , Демикова Н.С.
Published: December 2020

В работе описаны принципы создания компьютерной консультативной системы поддержки принятия решений при диагностике наследственных заболеваний на долабораторном этапе. Прототип реализуется на примере клинических проявлений лизосомных болезней накопления. В основу системы положены литературные данные, которые сопровождаются оценками экспертов. Разрабатываемая интеллектуальная система формирует ограниченный дифференциально-диагностический ряд гипотез. Это обеспечивает помощь врачу-генетику в дифференциальной диагностике как при наличии у него предварительного диагноза, так и при отсутствии у него предположений о нозологии заболевания.

The paper describes the principles of creating a computer consultative decision support system for the diagnosis of hereditary diseases at the pre-laboratory stage. The prototype is implemented on the example of the clinical manifestations of lysosomal storage diseases. The system is based on literary data, which are accompanied by expert assessments. The developed intellectual system forms a limited differential diagnostic row of hypotheses. It provides assistance to the geneticist in differential diagnosis both in the presence of a preliminary diagnosis and in the absence of assumptions about the nosology of the disease.
Screening of World Approved Drugs against Highly Dynamical Spike Glycoprotein SARS-CoV-2 using CaverDock and Machine Learning
Authors: Pinto Gaspar , Vavra Ondrej , Marques Sérgio M. , Filipovic Jiri , Bednar David , Damborsky Jiri
Published: December 2020

The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes pathological pulmonary symptoms. Most efforts to develop vaccines and drugs against this virus target the spike glycoprotein, particularly its S1 subunit, which is recognised by angiotensin-converting enzyme 2. Here we use the in-house developed tool CaverDock to perform virtual screening against spike glycoprotein using a cryogenic electron microscopy structure (PDB-ID: 6VXX) and the representative structures of five most populated clusters from a previously published molecular dynamics simulations. The dataset of ligands was obtained from the ZINC database and consists of drugs approved for clinical use worldwide. Trajectories for the passage of individual drugs through the tunnel of the spike glycoprotein homotrimer, their binding energies within the tunnel, and the duration of their contacts with the trimer’s three subunits were computed for the full dataset. Multivariate statistical methods were then used to establish structure-activity relationships and select top candidate molecules. This new protocol for rapid screening of globally approved drugs (4359 ligands) in a multi-state protein structure (6 states) required a total of 26,148 calculations and showed high robustness. The protocol is universal and can be applied to any target protein with an experimental tertiary structure containing protein tunnels or channels. The protocol will be implemented in the next version of CaverWeb (https://loschmidt.chemi.muni.cz/caverweb/) to make it accessible to the wider scientific community
A Cost-Effective and Eco-Friendly Way to Dihydroxylate Terminal and Internal Alkenes Using Hydrogen Peroxide/formic Acid
Authors: Hsu Chia-Wei , Dzwiniel Trevor , Pupek Krzysztof
Published: December 2020

Abstract In this report, we present a modified dihydroxylation procedure for terminal and internal alkenes under neat conditions using formic acid and hydrogen peroxide. Upon the in situ formation of performic acid, followed by the hydrolysis of hydroxy-formoxy compounds with excess water, we can obtain a series of diols without catalysts and bases.
Therapeutic Drug Monitoring: Performance of a FRET-Based Point-Of-Care Immunoassay for the Quantitation of Infliximab and Adalimumab in Blood
Authors: Ong Edgar , Huang Ruo , Kirkland Richard , Westin Stefan , Salbato Jared , Bray Kurt , Mimms Larry , Hale Michael , Day Valerie
Published: December 2020

Two fast (<5 min), time-resolved fluorescence resonance energy transfer (FRET)-based immunoassays (Procise IFX™ and Procise ADL™) were developed for the quantitative detection of infliximab (IFX), adalimumab (ADL), and their respective biosimilars for use in therapeutic drug monitoring (TDM) using 20 µL of finger prick whole blood at the point-of-care or whole blood/serum in a central lab. Studies were performed to characterize analytical performance of the Procise IFX and the Procise ADL assays on the ProciseDx™ analyzer.

The Procise IFX and Procise ADL assays both showed good analytical performance with respect to sensitivity, specificity, linearity, and precision suitable for routine clinical use as well as excellent correlation to current commercial ELISA IFX and ADL measurement methods.

Results indicated that the Procise IFX and Procise ADL assays are sensitive, specific, and precise yielding results in less than 5 minutes from either whole blood or serum. This indicates the Procise IFX and Procise ADL assays are useful for obtaining fast and accurate IFX or ADL quantitation, thus avoiding delays inherent to current methods and enabling immediate drug level dosing decisions to be made during a single patient visit.
A 3D-Printed Open Access Photoreactor Designed for Versatile Applications in Photoredox- & Photoelectrochemical Synthesis
Authors: Schiel Florian , Peinsipp Christoph , Kornigg Stefan , Böse Dietrich
Published: December 2020

Most published photochemical reactions are still not performed under standardized conditions. It is well known that the control of light intensity, the exact reaction temperature and other parameters are crucial for the success of a photochemical reaction. However, for most reactions reported in the literature, these parameters are not precisely controlled and recorded. As a result, the reproduction of these reactions is difficult and the progress in the field of photoredox chemistry is hampered by this limitation. To address this problem, a 3D-printed photoreactor was designed which can be easily replicated with a small number of inexpensive and easily available components. Equipped with thermoelectric coolers, the reactor can access and precisely control the temperature in the range of -17 °C to 80 °C, while reactions under high-intensity irradiation are performed with LED lamps from Kessil or HepatoChem. The practical design of the vial holder allows a versatile use of different reaction vessels - in addition to fast reaction optimization with up to eight vials simultaneously, upscaling in batch and flow is easily possible. Due to the high light intensity, the catalyst loading can be reduced to 0.1 mol% for large-scale reactions. The flexibility of the vial holder is demonstrated by combining IKA’s ElectraSyn 2.0 with the photoreactor to perform photoelectrochemical reactions in a reproducible manner.
Esterifications with 2-(Trimethylsilyl)ethyl 2,2,2- Trichloroacetimidate
Authors: Lin Wenhong , Meyer Shea T. , Dormann Shawn , Chisholm John D.
Published: December 2020

2-(Trimethylsilyl)ethyl 2,2,2-trichloroacetimidate is readily synthesized from 2-trimethylsilylethanol in high yield. This imidate is an effective reagent for the formation of 2-trimethylsilylethyl esters without the need for an exogenous promoter or catalyst, as the carboxylic acid substrate is acidic enough to promote ester formation without an additive. Deuterium labeling studies indicate that a β-silyl carbocation intermediate is involved in the transformation.
Electrochemical Reduction of CO2 to Ethylene with 32% Lower Energy at 80% Lower Cost via Coproduction of Glycolic Acid
Authors: Khan Mohd Adnan , Nabil Shariful , Al-Attas Tareq A. , Roy Soumyabrata , Rahman M.M. , Larter Steve , Ajayan Pulickel M. , Hu Jinhuang , Kibria Md
Published: December 2020

We are in a race against time to implement technologies for carbon capture, conversion, and utilization (CCU) to create a closed anthropogenic carbon cycle. Renewable energy powered electrochemical CO2 reduction (eCO2R) to fuels and chemicals is an attractive technology in this context. Here, we demonstrate a strategy to drive economic feasibility of eCO2R to ethylene (C2H4), the largest produced organic chemical, by coupling with glycerol oxidation on anode. Our gold nano-dendrite anode catalyst demonstrated very high activity (J ~377 mA/cm2 at 1.2 V vs reversible hydrogen electrode) and selectivity (~50% to glycolic acid (GA)) for glycerol oxidation. The co-electrolysis process demonstrated record high selectivity of ~60% for C2H4 production at a very low cell voltage of ~ 1.7 V, translating to 32% reduction in required energy compared to conventional eCO2R with water oxidation reaction on anode. The experimental results were complemented with a detailed technoeconomic analysis that indicated economic feasibility will depend on several factors such as price of organic feed, selectivity of anode electrode, market value of chemicals produced and most importantly cost of separation and purification. Our results indicate that C2H4 produced via conventional eCO2R would require electricity price to plummet to <1 cents/kWh to be cost-competitive, while a co-electrolysis process to produce C2H4 and GA will help reduce C2H4 production cost by ~ 80% to ~1.08 $/kg, reaching cost parity at electricity price of 5 cents/kWh. This study may trigger research efforts for design of electrochemical processes with low electricity requirement using cheap industrial waste streams.
The Influence of the Artificial Nanostructure on the LiF Formation at the Solid-electrolyte Interphase of Carbon-based Anodes
Authors: Svane Katrine Louise , Lefmann Sebastian Zimmer , Vilmann Mads Schousboe , Rossmeisl Jan , Castelli Ivano E.
Published: December 2020

The solid-electrolyte interphase (SEI) is of crucial importance for the performance of Li-ion batteries. Here, Density Functional Theory (DFT) calculations are used to study the formation of one of the simplest and early appearing components of the SEI layer, namely LiF, which is produced by splitting HF impurities. The process is investigated on different models representing the basal and edge planes of a graphitic anode, and on covalently connected carbon nanotubes and graphene sheets, known as pillared graphene. The results show that 2 Li atoms are required to bind F in the ?initial state in order to make the reaction energetically favorable, or alternatively a H atom must be pre-adsorbed. The Li adsorption energy, and thereby the Li coverage at a given potential, varies for the diff?erent carbon structures, demonstrating that the arti?ficial nanostructure of the carbon can in?fluence the formation of the SEI.
Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis
Authors: Peng Jiawei , Xie Yu , Hu Deping , Lan Zhenggang
Published: December 2020

The system-plus-bath model is an important tool to understand nonadiabatic dynamics for large molecular systems. The understanding of the collective motion of a huge number of bath modes is essential to reveal their key roles in the overall dynamics. We apply the principal component analysis (PCA) to investigate the bath motion based on the massive data generated from the MM-SQC (symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian) nonadiabatic dynamics of the excited-state energy transfer dynamics of Frenkel-exciton model. The PCA method clearly clarifies that two types of bath modes, which either display the strong vibronic couplings or have the frequencies close to electronic transition, are very important to the nonadiabatic dynamics. These observations are fully consistent with the physical insights. This conclusion is obtained purely based on the PCA understanding of the trajectory data, without the large involvement of pre-defined physical knowledge. The results show that the PCA approach, one of the simplest unsupervised machine learning methods, is very powerful to analyze the complicated nonadiabatic dynamics in condensed phase involving many degrees of freedom.
Transportable Automated HRMS Platform Enables Insights into Water Quality Dynamics in Real Time
Authors: Stravs Michael , Stamm Christian , Ort Christoph , Singer Heinz
Published: December 2020

Tracking the occurrence of a plethora of chemicals in the aquatic environment at high temporal resolution over extended periods is a huge challenge. Here, we present a transportable high-resolution mass spectrometry platform including a fully automated workflow for advanced data processing. It measured several thousand concentration data points at 20-min intervals over several weeks, providing unprecedented insights into pollution dynamics, e.g. acute pesticide toxicity peaks in a small creek, intra-day variation of illicit drugs in raw wastewater and identifying contamination clusters of unknowns. This enabling technology has potential for researching and managing chemicals in natural and technical environments beyond current possibilities, e.g. real-time control in process engineering and sewer operation (water management and environmental toxicology), industrial surveillance (law enforcement) and wastewater-based epidemiology (public health).
Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (Covid-19)
Authors: El-Demerdash Amr , Metwaly Ahmed M. , Abd El-Aziz4 Tarek Mohamed , Eissa Ibrahim H. , Stockand James D.
Published: December 2020

A comprehensive in silico binding affinity of fifteen guanidine alkaloids against five different proteins of SARS-CoV-2 has been investigated. The investigated proteins are COVID-19 main protease (Mpro) (PDB ID: 6lu7), spike glycoprotein (PDB ID: 6VYB), nucleocapsid phosphoprotein (PDB ID: 6VYO), membrane glycoprotein (PDB ID: 6M17), and non-structural protein (nsp10) (PDB ID: 6W4H). The binding energies for all tested compounds indicated promising binding affinities. A noticeable superiority for the pentacyclic alkaloids particularly, crambescidin 786 (5) and crambescidin 826 (13) have been observed. Compound 5 exhibited very good binding affinities against Mpro (ΔG = -8.05 kcal/mol), nucleocapsid phosphoprotein (ΔG = -6.49 kcal/mol), and nsp10 (ΔG = -9.06 kcal/mol). Compound 13 showed promising binding affinities against Mpro (ΔG = -7.99 kcal/mol), spike glycoproteins (ΔG = -6.95 kcal/mol), and nucleocapsid phosphoprotein (ΔG = -8.01 kcal/mol). Such promising activities might be attributed to the long ω-fatty acid chain, which may play a vital role in binding within the active sites. The ADMET studies were carried out in silico for the 15 compounds, all examined compounds (except compounds 8 and 15) have low or very low BBB penetration levels. Compounds 1, 5, 6, 9, 12 and 13 showed optimal range levels of ADMET aqueous solubility. Compounds 1, 2, 3, 8, and 15 were predicted to have good intestinal absorption levels, while compounds 4, 7, 9, 10, and 14 showed moderate absorption levels. All examined alkaloids (except the bicyclic compound 8) were predicted not to be inhibitors of CYP2D6, non-hepatotoxic, and bind plasma protein with a percentage less than 90%. The toxicity of the tested compounds was screened in silico against five models (FDA rodent carcinogenicity, carcinogenic potency TD50, rat maximum tolerated dose, rat oral LD50 and rat chronic LOAEL). All compounds showed expected low toxicity against the tested models.
Low Cost, Easy Scalable High Entropy Alloy (HEA) FeCoNiZnGa for High-Efficiency Oxygen Evolution Reaction (OER)
Authors: Sharma Lalita , Kumar Nirmal , Das Rakesh , Tiwari Khushu , Tiwary Chandra Sekhar , Biswas Krishanu , Halder Aditi
Published: December 2020

Oxygen evolution reaction (OER) is the key step involved both in water splitting devices as well as in rechargeable metal-air batteries and there is an urgent requirement for a highly stable and low-cost material for efficient OER. In this article, for the first time, electrocatalyst based on high entropy alloy (HEA) of FeCoNiZnGa has been reported for OER. Nano-crystalline high entropy alloys materials withdrew the attention of the research academia due to their emerging unique properties due to the cocktail effect and synergetic effect between the constituent elements. The existing materials (IrO2, RuO2, etc.) being utilized in the OER reaction contain precious metals. Thus, high entropy alloy made up of low-cost elements has been formulated and tested for the OER, which is found to be highly stable and more efficient. The formulation of nanocrystalline HEA (FeCoNiZnGa) utilized a unique recipe casting-cum-comminution (CCC). After electrochemical CV activation, transition metal oxides formation at the HEA surface helps in OER activities. HEA exhibits a low overpotential of 370 mV to achieve a current density of 10 mA cm-2 with a very small Tafel slope of 71 mV dec-1 and exceptional long term stability of electrolysis for over 10 h in 1 M KOH alkaline solution, which is extremely stable in comparison to the state-of-the-art OER electrocatalyst RuO2. Transmission electron microscopic (TEM) studies after 10 h of long term chronoamperometry testing confirmed high stability of HEA as no change in the crystal structure observed. Our work highlights the great potential of HEA towards oxygen evolution reaction which is primary reaction involved in water splitting.
Boronic Acid with High Oxidative Stability and Utility in Biological Contexts
Authors: Graham Brian , Windsor Ian W. , Gold Brian , Raines Ronald
Published: December 2020

Despite their desirable attributes, boronic acids have had a minimal impact in biological contexts. A significant problem has been their oxidative instability. At physiological pH, phenylboronic acid and its boronate esters are oxidized by reactive oxygen species at rates comparable to those of thiols. After considering the mechanism and kinetics of the oxidation reaction, we reasoned that diminishing electron density on boron could enhance oxidative stability. We found that a boralactone, in which a carboxyl group serves as an intramolecular ligand for the boron, increases stability by 104-fold. Computational analyses revealed that the resistance to oxidation arises from diminished stabilization of the p orbital of boron that develops in the rate-limiting transition state of the oxidation reaction. Like simple boronic acids and boronate esters, a boralactone binds covalently and reversibly to 1,2-diols, such as those in saccharides. The kinetic stability of its complexes is, however, at least 20-fold greater. A boralactone also binds covalently to a serine side chain in a protein. These attributes confer unprecedented utility upon boralactones in the realms of chemical biology and medicinal chemistry.
Additive inhibitory effect of the peels of Citrus limon and Citrus sinensis against amylase and glucosidase activity
Authors: Rangarajan N  , Sangeetha R  , Mohanasundaram S  , Sampath V  , Porkodi K  , Dass Prakash MV
Published: December 2020

Diabetes mellitus is a major health problem and it is a metabolic disorder characterized by hyperglycemia. Decreased utilization of glucose by the body cells and continuous raise in the plasma glucose levels are the major characteristic symptoms of diabetes. Uncontrolled hyperglycemia is associated with pathological conditions, mostly micro and macrovascular. Treatment for diabetes is aimed at the management of hyperglycemia using oral hypoglycemic agents which inhibit carbohydrate degrading enzymes, namely amylase and glucosidase. The purpose of this study was to investigate the naturally available inhibitors of amylase and glucosidase present in the peels of citrus fruits such as lemon and orange. The hydroalcoholic extract of the fruit peels were studied for their amylase and glucosidase inhibitory potential and the extract of lemon peel was found to exhibit better inhibition than the orange peel. The extracts were further evaluated for their additive effect. The combined effect of the extracts (50% inhibition achieved at 40 and 80mcg) proved to exhibit better inhibitory potential than the individual effect (50% inhibition achieved at 80 and 160mcg). Thus, from this study, it was very clear that our choice drug sources is containing potential antidiabetic principles that need to be studied further to understand the mechanism of action in detail.
PROVENANCE AND TECTONIC SETTING OF SOME PALEOPROTEROZOIC SEDIMENTARY ROCKS IN THE CHAGUPANA AND TARKWA AREAS OF GHANA: PETROGRAPHIC AND STRUCTURAL CONSTRAINTS
Authors: A. Brako Blestmond , Foli Gordon , Fiadonu Etornam B. , Amedjoe Chiri , Aikins Derrick , Gawu Simon K.Y.
Published: December 2020

Paleoproterozoic sedimentary rocks associated with the Man Shield of West Africa are perceived to be similar, irrespective of their locality. This research seeks to establish the provenance and tectonic setting of these rocks to ascertain any such similarity perception, based on information from two localities. The study uses modal mineral estimations to reconstruct the source, paleocurrent, paleoclimate and relief of some conglomerates and sandstones from Chagupana and Tarkwa areas in Ghana. Chagupana conglomerate has igneous and metamorphic provenances, while Kawere conglomerate has metamorphic provenance. Average mineralogical composition of Chagupana sandstone is Q53-F45-R3 and classify as arkose. Tarkwa suites of Huni, Kawere and Banket sandstones are composed of Q48-F34-R18, Q51-F25-R23 and Q76-F7-R17, and classify as lithic arkose, lithic arkose-feldspathic litharenite, and sublitharenite, respectively. Detritus of all the sandstones suggest acid igneous rock source, with minor sedimentary and metamorphic imprints, with an order of maturity as Banket>Kawere>Huni>Chagupana. Detritus in the Chagupana, Huni and Kawere sandstones are from the transitional continental margin. The Chagupana is from the cold arid climate, while the Huni and Kawere are from the semi-arid/semi-humid climates. The Banket sandstone mobilises from craton interior with recycled orogenic materials in a humid environment. The angular-subangular feldspars in Chagupana sandstone indicate low relief and low-moderate recycling close to the source. Huni, Kawere and Banket sandstones derive from low-moderate reliefs with multiple recycling episodes. The Chagupana and Huni sandstones show paleo-current directions from the north and east, respectively. Similarities between the Chagupana and Tarkwa rocks can only be limited to the tectonic setting and not from source area, paleo-climate, paleo-current and relief.
ROUTINE, EXTREME AND ENGINEERING METEOROLOGY ANALYSIS FOR KARACHI COASTAL AREA
Authors: Taqui Muhammad , Syed Jabir Hussain , Askari Ghulam Hassan
Published: December 2020

Pakistan’s largest city, Karachi, which is industrial centre and economic hub needs focus in research and development of every field of Engineering, Science and Technology. Urbanization and industrialization is resulting bad weather conditions which prolongs until a climate change. Since, Meteorology serves as interdisciplinary field of study, an analytical study of real and region-specific meteorological data is conducted which focuses on routine, extreme and engineering meteorology of metropolitan city Karachi. Results of study endorse the meteorological parameters relationship and establish the variability of those parameters for Karachi Coastal Area. The rise of temperature, decreasing trend of atmospheric pressure, increment in precipitation and fall in relative humidity depict the effects of urbanization and industrialization. The recorded extreme maximum temperature of 45.50C (on June 11, 1988) and the extreme minimum temperature of 4.5 0C(on January 1, 2007) is observed at Karachi south meteorological station. The estimated temperature rise in 32 years is 0.9 0C, which is crossing the Intergovernmental Panel on Climate Change (IPCC) predicted/estimated limit of 2oC rise per century. The maximum annual precipitation of 487.0mm appearing in 1994 and the minimum annual precipitation of 2.5mm appearing in 1987 is observed at same station which is representative meteorological station for Karachi Coast. Further Engineering meteorological parameters for heating ventilation air condition (HVAC) system design for industrial purpose are deduced as supporting data for coastal area site study for industrial as well as any follow-up engineering work in the specified region.
HYDROGEOCHEMICAL CHARACTERIZATION AND GROUNDWATER QUALITY APPRAISAL IN OKITIPUPA AND ENVIRONS, NIGERIA
Authors: Falowo Olumuyiwa Olusola , Akinboboye Victor
Published: December 2020

The objectives of study was to determine hydrochemistry of groundwater in Okitipupa and environs to assess the quality of groundwater for drinking, domestic and irrigation. A total of 27 groundwater samples were collected randomly from different sources and analyzed for major cations and anions. The domination of cations and anions was in the order of K>Na>Ca>Mg and SO4>Cl >HCO3>NO3. The hydrogeochemical facies indicate three dominant facies: non-carbonate hardness exceeds 50 %; non-carbonate alkali exceeds 50 %; and transition zone with no one cation-anion pair exceeds 50 %, while precipitation is the dominant process in the hydrogeochemical evolution of the groundwater samples. The WQI calculated exhibits good (60 %) and poor (40 %) quality water for drinking and domestic purposes. For irrigation assessment, residual sodium carbonate values revealed good irrigation, permeability index values indicates suitable and marginal class, sodium absorption ratio, Kelly ratio, and %Na indicate good irrigation water. The processes controlling the groundwater chemistry are mixing of saline with fresh water and anthropogenic contamination; weathering and cation exchange; mineral precipitation/anthropogenic pollution; and groundwater dilution and mineral dissolution. Consequently the water is fairly suitable for drinking/domestic, and good for irrigation purposes.
GEOENGINEERING INVESTIGATION OF AN EROSION INDUCED HIGHWAY STRUCTURAL FAILURE ALONG IFON – BENIN HIGHWAY, SOUTHWESTERN NIGERIA
Authors: Falowo Olumuyiwa Olusola , Aliu Adekunle
Published: December 2020

Road infrastructural is one of the most important economic indices for development of a country. Therefore in-situ cone penetration test and laboratory soil analysis were performed at two failed segments along Ifon-Benin highway, with the aim of determining cause(s) and extent of the failure. The cone penetration test was carried out to a depth of about 20 m with a lateral spacing of 20 m along the roadway. The laboratory tests conducted were grain size analysis, Atterberg limit test, compaction test, California Bearing Ratio, and undrained unconfined triaxial test. The results revealed that all the soil parameters fell short of the federal ministry of works and housing specification of Nigeria, with plasticity index (>20%), % fines (>35%), CBR values (<80%) recommended, angle of friction and cohesion are less than minimum standard of 30° and 50 Kpa respectively. The CPT revealed predominant sandy silt to clayey silt topsoil and clay substratum with compressive strength of 20 – 40 KN/m2. The water level is higher than 3 m, consequently far below the road foundation baseline. Findings showed that the upper 6 m of the failed segments has been seriously affected by erosion and flooding. Subsequently the process resulted into excessive settlement of the silt/clayey-subgrade soil underneath the pavement structure. This makes the highway to settle largely under traffic load. In addition, incessant heavy flooding around the embankment/shoulder of the highway might have induced the failure, leading to looseness, and less-cohesion of the layers which invariably reduces subgrade support and weakens various pavement layers.