bluuebunny/crossref_metadata_2025 huggingface dataset:
المضمون والمبنىى في نصائح ابن ليون التجيبي الاندلسي (681ه - 750ه)
Authors: الغرباوي إسراء عبدالرضا
Published: June 2024

الفقيه العالم الشاعر ابو عثمان سعد بن ابي جعفر احمد بن ابراهيم بن ليون التجيبي، من كبار فقهاء الاندلس، الذي اتصف بالزهد والعلم والنصح ، وسخر شعره  لنشر الفضيلة و القيم الاخلاقية بين افراد المجتمع، باعتبارها سلوك انساني كونها تمثل نظام الاسلام بصورة عامة فضلا عن روحه وجوهره في جميع جوانبه.
انطلق التجيبي بناء على خلفيته الاسلامية لتوجيه ابناء جلدته الى المثل الاخلاقية العليا  بعد سنوات طوال قضاها في خدمة القيم والاخلاق وابرازها  والتي اكسبته خبرة في التعامل مع الناس باختلاف مشاربهم وتنوع صفاتهم فكان الشاعر الناصح ، الداعي الى التحلي بالقيم الاخلاقية والانتصار لها ، والحاث على السلوك القويم ، فجاء شعر النصح لديه هادفا الى توجيه الاخرين _ في عصره وما بعده _ نحو الاخلاق الفضلى والصفات العلى ؛ كي يستقيم سلوكهم وتحسن معاملتهم ، حسب رؤيته ومنطلقاته الثقافية والدينية والاجتماعية ، فضلا عن تجربته الشخصية .
استنادا لهذه المثل العليا التي جاء بها الدين ، تحمل ابن ليون اعباء قضايا عصره  ومسؤولية تبعاتها ، من خلال تجاربه وخلاصة ثقافته ، حاملا لواء النصح والارشاد لتهذيب النفوس ؛ وتوجيهها نحو الاصلاح والالتزام بالقيم الاخلاقية النبيلة  واجتناب الرذيلة
نظرا لطبيعة البحث وخصوصيته وحجم المادة التي سنتناول البحث في بابين :
الباب الاول : المضمون ، وشمل قسمين : المآثر الممدوحة ، والمآخذ المذمومة .
والباب الثاني : المبنى ، وشمل ثلاثة اقسام : المقطوعة ، واساليب الطلب ، والصورة الشعرية
راجية من الله ان يملأ هذا البحث مكانته  العلمية في مقام اللغة العربيّة .
التجارة الخارجية للعراق وأثرها على قوة الدولة الاقتصادية
Authors: محيميد خطاب سعد
Published: June 2024

باتت القوة الاقتصادية اليوم  احد اهم اشكال قوة الدولة ومؤشرات قياسها وفق منهج قياس قوة الدولة وتعد التجارة الخارجية بجميع مؤشراتها معيارا مهما للقياس من منظور الجيوبوليتيك ويهدف هذا البحث الى اظهار دور الميزان التجاري للعراق في رفد الناتج المحلي الإجمالي وامكانية تنويع الصادرات دون الاعتماد على سلعة واحدة او عدد قليل من السلع والتخلص من اشكالية الاقتصاد الريعي احادي الجانب وهي احدى المشاكل التي تواجه هيكل الاقتصاد العراقي وتؤثر في سماته الجيوبوليتيكية بالمقارنة مع الدول غير النفطية التي تمتاز بتنوع صادراتها الخارجية ..اوضح البحث اعتماد الاقتصاد العراقي والناتج المحلي وميزان المدفوعات والانفاق العام على صادرات النفط الخام العراقي وبنسبة عالية جدا تصل الى 95% من اجمالي الناتج المحلي الاجمالي وهذا يمثل نقطة ضعف في مجال قياس قوة الدولة
أولويات الاهتمام بموضوعات الابتزاز الالكتروني في مواقع التواصل الاجتماعي – دراسة تحليلية لصفحة (معاً ضد الابتزاز الالكتروني)
Authors: خضير ياسمين خالد
Published: June 2024

جاء البحث بعنوان (أولويات الاهتمام بموضوعات الابتزاز الالكتروني في مواقع التواصل الاجتماعي – دراسة تحليلية لصفحة معاً ضد الابتزاز الالكتروني)، وكان الهدف من البحث هو الكشف عن أولويات الاهتمام بموضوعات الابتزاز الالكتروني في مواقع التواصل الاجتماعي ، ويعد هذا البحث من حيث النوع بحثاً وصفياً ، فقد اعتمدت الباحثة على أسلوب تحليل المضمون لجمع وتصنيف وتحليل البيانات ، وكانت عينة  البحث (المسح الشامل) لمنشورات صفحة معاً ضد الابتزاز الالكتروني على الفيس بوك، وبلغ عدد المنشورات ( 185) منشوراً، وللمدة من 1/1/2023 ولغاية 1/12/2023، واهم من النتائج التي ظهرت هي :

احتلت الدوافع المادية والحصول على منافع مالية واقتصادية المرتبة الاولى من بين انواع واهداف ودوافع الابتزاز الالكتروني كونه الموضوع الاكثر تداول بين المنشورات .
كان الفيس بك من اكثر الادوات استخداماً لأغراض الابتزاز الالكتروني من بين التطبيقات والبرامج الاخرى.
من اهم طرق الابتزاز الالكتروني هو انتحال الشخصيات على مواقع التواصل الاجتماعي.
من اكثر انواع المبتزين والمجرمين خطورة واكثرهم انتشاراً هم الهاكرز لما يتمتعون به من خبرة في استخدام البرامج والتقنيات الحديثة واستغلال للثغرات في التطبيقات والبرامج الالكترونية.
Direct ophthalmoscopy as a screening tool to study retinal vascular changes in acute mountain sickness in response to recent ascent to high altitude: A pilot study
Authors: GUPTA ATUL , RANA VIPIN , SASIDHARAN SHIBU
Published: June 2024

Background

Advanced diagnostics are not easily accessible in austere topographical locations. We documented retinal changes in patients with acute mountain sickness (AMS+) and compared these with asymptomatic individuals (AMS–) with recent induction into high altitude using direct ophthalmoscopy as a screening tool.

Methods

We evaluated 97 individuals (43 AMS– and 54 AMS+) who were inducted to an altitude 3800 m above sea level by direct ophthalmoscopy after pupillary dilatation, on day 2 of arrival.

Results

Retinal vein dilatation was seen in 36 (66.7%) AMS+ v. 14 (32.6%) AMS– (p<0.01), hyperaemia of the optic disc in 30 (55.6%) AMS+ v. 14 (32.6%) AMS– (p<0.05), hyperaemia of the optic disc along with retinal vein dilatation in 27 (50%) AMS+ v. 9 (20.9%) AMS– (p<0.01), retinal vein tortuosity in 12 (22.2%) AMS+ v. 3 (7%) AMS– (p<0.02). In AMS+ with retinal vein dilatation 17 (50%) had SpO2 >91% and 19 (79.2%) had SpO2 <91% (p<0.01). An AMS score of >5 was recorded in 25 (69.4%; p<0.001) with venular dilatation and in 19 (52.8%; p<0.001) who were AMS+ with an induction number ≥3 had retinal dilatation.

Conclusion

Acute hypobaric hypoxia causes retinal venous dilatation, tortuosity and hyperaemia of the optic disc in those with AMS and correlates directly with SpO2 levels. The incidence of retinal vein dilatation increases with frequent re-entry into high altitude and more severe symptoms of AMS. Hence, all those being inducted to high altitude should be screened for retinal vascular changes.
Burden of malaria during pregnancy in perennial transmission settings of two densely forested and remote blocks (Baihar and Birsa) of district Balaghat, Madhya Pradesh, central India
Authors: JAIN VIDHAN , SHARMA RAVENDRA KUMAR , SHUKLA MAN MOHAN , KHOSLA KULDEEP K. , SINGH NEERU , SHANMUGAM RAJASUBRAMANIAM
Published: June 2024

Background

Malaria in pregnancy (MIP) is a major public health problem due to the vulnerability of pregnant women to infections, resulting in adverse maternal/foetal outcomes in endemic areas.

Methods

We did a field-based study to assess the burden of MIP (prevalence at the time of enrolment and follow-up) and to identify risk factors for MIP in the Birsa and Baihar blocks of district Balaghat in Madhya Pradesh, which have perennial malaria transmission. Malaria screening (during 2015–2017) was done by microscopy and bivalent rapid diagnostic test (SD Bioline RDT, malaria antigen Plasmodium falciparum/Plasmodium vivax Pf/Pv). Dried blood spots were used for haemoglobin estimation. Sociodemographic details with past and present pregnancy status were obtained. A subset of pregnant women were followed up for malaria during pregnancy. Women were also screened for malaria post delivery. Malaria treatment was given as per the National Guidelines of 2013. Multivariate analysis was done to assess independent risk factors for malaria.

Results

A total of 1728 pregnant women were screened, of which 1651 were included in the final analysis. Malaria prevalence at first screening was 23.4% (Pf 88%). Prevalence and Pf parasitaemia both were significantly higher among primigravid (G1) compared to multigravid (G>2; p value 0.012 and 0.019, respectively). Pregnant women of the Baiga ethnic group were more likely to have malaria compared to those belonging to the Gond group (OR [95% CI]; 2.4 [1.7–3.4]; p<0.00001) and non-indigenous group (OR [95% CI]; 8.3 [3.9–19.7]; p<0.00001). Primigravid status of women, first and second trimester of pregnancy, women belonging to indigenous ethnic tribal group and cash crop insufficiency for whole year (a socioeconomic indicator) in the family were the independent risk factors for malaria.

Conclusion

MIP is a major public health problem in forested tribal settlements of Birsa and Baihar blocks of Balaghat district in Madhya Pradesh and requires immediate intervention.
How to Get Observing Time on the DOT
Authors: Kanekar Nissim
Published: June 2024

The article describes the approach followed by the Devasthal Time Allocation Committee to evaluate observing proposals to the Devasthal Optical Telescope (DOT) over the period 2020–2023, the results of the time allocation process, and some statistics of the proposals and final time allocation. It also provides some suggestions to the Aryabhatta Research Institute of Observational Sciences that aim to improve the DOT science output and the quality of observing proposals, as well as suggestions to DOT proposers to help improve their chances of obtaining DOT observing time in the future.
Spectroscopic Devices for Asteroseismology With Small Telescopes in NARIT
Authors: Rattanasoon Somsawat , Semenko Eugene , Mkrtichian David , Poshyachinda Saran
Published: June 2024

National Astronomical Research Institute of Thailand (NARIT) has a manifold network of small telescopes installed worldwide. These telescopes serve educational and research purposes and are equipped mainly with CCD detectors for direct imaging and photometry. To extend the possible field of applications, several telescopes were fitted with commercially available medium resolution spectrographs eShel from Shelyak. With these devices, researchers in NARIT obtained a versatile tool for stellar spectroscopy. Here we describe the current status of available equipment, possible ways of upgrading, and briefly introduce the achieved results of the asteroseismologic study of fast-rotating stars.
UVIT/AstroSat Investigation of a Low-luminous Blue Straggler Star in NGC 362: Detection of an Extremely Low-mass White Dwarf as Companion
Authors: Dattatrey Arvind Kumar , Yadav Ramakant Singh , Subramaniam Annapurni , Singh Ravi Shankar
Published: June 2024

In the present study, we identified an extremely low-mass white dwarf as a companion to a low luminous blue straggler star within the Galactic globular cluster NGC 362. To conduct the analysis, we utilized data obtained from various sources, including AstroSat’s Ultra Violet Imaging Telescope, UVOT, and the 2.2 m ESO telescope. By examining the spectral energy distribution of the blue straggler star candidate, we successfully identified an extremely low-mass white dwarf as its binary companion. We determined the effective temperature, radius, and luminosity for both, the extremely low-mass white dwarf and the blue straggler star candidate. Specifically, the extremely low-mass white dwarf exhibits an effective temperature of 15000 K, a radius of 0.17 R⊙, a luminosity of 1.40 L⊙, and a mass range of 0.19-0.20 M⊙. Furthermore, the position of the straggler star within the cluster suggests their formation via the Case A/B mass-transfer mechanism in a low-density environment.
Measuring Hydrogen-to-Helium Ratio in Cool Stars
Authors: Hema Banagere Prakash , Pandey Gajendra
Published: June 2024

Conventionally, the helium-to-hydrogen ratio for the stars are adopted to be 0.1, as standard, unless, the stars are severely deficient in hydrogen like in RCB-class, or the stars’ helium abundance is accurately measured using He I transitions in warm/hotter stars. In our study, the small change in helium-to-hydrogen ratio (from standard value, 0.1) in normal giants were detected from the large difference (> 0.3 dex) in the Mg-abundance measured from Mg I lines and the subordinate lines of (0,0) MgH band. These are the stars that are mildly hydrogen-deficient/He-enhanced. Such stars were spectroscopically discovered for the first time among giants of the globular cluster ω Centauri. The sample selection, observations, methodoloy and results are discussed in detail.
Identifying Quiescent Compact Objects in Massive Galactic Single-lined Spectroscopic Binaries
Authors: Mahy Laurent
Published: June 2024

It is now clearly established that massive stars are predominantly found in multiple systems. While their period and eccentricity distributions are now well established across different metallicity regimes, the mass-ratio distribution has been mostly limited to double-lined spectroscopic binaries. The mass-ratio distribution therefore remains subject to significant uncertainties and open questions encompass the shape and extend of the companion mass-function towards its low-mass end and the nature of undetected companions in single-lined spectroscopic binaries, i.e. low-mass main-sequence stars, binary interaction products, compact objects, etc. We have conducted a large and systematic analysis of a sample of more than 80 single-line O-type spectroscopic binaries in the Milky Way and in the Large Magellanic Cloud using a sophisticated multi-technique, and multi-wavelength approach. We report on the developed methodology, the constraints obtained on the nature of SB1 companions, the distribution of O star mass-ratios at LMC metallicity and the occurrence of quiescent OB+black hole binaries.
Investigating the Role of Pre-supernova Massive Stars in the Acceleration of Galactic Cosmic Rays
Authors: De Becker Michaël , del Palacio Santiago , Benaglia Paula , Tej Anandmayee , Marcote Benito , Romero Gustavo Esteban , Bosch-Ramon Valenti , Ishwara-Chandra C. H.
Published: June 2024

Galactic cosmic rays (GCRs) constitute a significant part of the energy budget of our Galaxy, and the study of their accelerators is of high importance in modern astrophysics. Their main sources are likely supernova remnants (SNRs). These objects are capable to convert a part of their mechanical energy into accelerated charged particles. However, even though the mechanical energy reservoir of SNRs is promising, a conversion rate into particle energy of 10 to 20% is necessary to feed the population of GCRs. Such an efficiency is however not guaranteed. Complementary sources deserve thus to be investigated. This communication aims to address the question of the contribution to the acceleration of GCRs by pre-supernova massive stars in binary or higher multiplicity systems.
Synchrotron Radio Emission as a Proxy to Identify Long Period Massive Binaries
Authors: De Becker Michaël , Arora Bharti
Published: June 2024

The multiplicity of massive stars is known to be significantly high. Even though the majority of massive stars are located in binary systems, the census of binaries is biased toward shorter periods as longer period systems are more difficult to identify. Alternatively, the search for binary systems with longer periods may proceed differently. As massive binary systems are typically colliding-wind systems, hints for processes occurring in the colliding-wind region could be used as a valuable proxy to identify likely binary systems, and then organize dedicated spectroscopic or interferometric campaigns on a short list of pre-selected targets. In this context, any hint for synchrotron radio emission is seen as a promising indicator of long period binaries, as short period systems undergo severe free-free absorption of the synchrotron emission by the stellar wind material. Usual techniques to identify synchrotron radio emitters constitute thus valid tools to explore that poorly investigated part of the massive binary parameter space. In addition, the identification of a synchrotron emission component in a short period binary can be used as an indicator of the presence of a third companion on a still unrevealed wider orbit in a triple system.
A Study of Ultracompact H II Regions with Extended Emission: their Importance, Origin, and Evolution
Authors: Dey Jyotirmoy , Pandian Jagadheep D. , Lal Dharam , Rugel Michael , Brunthaler Andreas , Menten Karl , Wyrowski Friedrich , Roy Nirupam , Dzib Sergio , Medina Sac-Nicté X. , Khan Sarwar
Published: June 2024

Studies of ultracompact H II regions have shown that the Lyman-continuum photon (hereafter, Ly-photon) rates inferred from the radio emission and values based on the infrared emission are inconsistent with a rate estimated from radio being up to 90% lower. One possible solution to this inconsistency is the presence of extended radio emission associated with the ultracompact core, which is undetected by most interferometric arrays, due to the lack of very short baselines. Since such extended emission would require a significantly higher rate of Ly-photons to keep its ionization state compared to the compact core, its existence would also resolve the “age problem of the ultracompact H II regions: the number of ultracompact H II regions observed in the Galaxy is much larger than what is expected based on their dynamical age (sound crossing time)”, as there is no need to confine the ionized gas within the ultracompact core. To test this hypothesis, we conducted a study of eight ultracompact H II regions with extended emission using radio data from the upgraded Giant Metrewave Radio Telescope (1.25–1.45 GHz) and the GLOSTAR survey (4–8 GHz), and infrared data from the UKIDSS, 2MASS, MIPSGAL, and Hi-GAL surveys. From our study, we found that the Ly-photon rate inferred from the radio emission is consistent with that inferred from the total infrared luminosity to within 20–30% when we include the extended emission. Furthermore, we identified the candidate ionizing stars and observed that, in some cases, multiple stars were responsible for ionizing the neutral gas in an ultracompact H II region. Here, we present the key results for one region (G19.68–0.13) out of the entire list of our targets.
Insights on the Optical and Infrared Nature of MAXI J0709-159: Implications for High-Mass X-ray Binaries
Authors: Bhattacharyya Suman , Mathew Blesson , Banerjee Gourav , G Sindhu , Muneer S. , Pramod Kumar S. , Joshi Santosh
Published: June 2024

In our previous study (Bhattacharyya et al., 2022), HD 54786, the optical counterpart of the MAXI J0709-159 system, was identified to be an evolved star, departing from the main sequence, based on comparisons with non-X-ray binary systems. In this paper, using color-magnitude diagram (CMD) analysis for High-Mass X-ray Binaries (HMXBs) and statistical t-tests, we found evidence supporting HD 54786’s potential membership in both Be/X-ray binaries (BeXRBs) and supergiant X-ray binaries (SgXBs) populations of HMXBs. Hence, our study points towards dual optical characteristics of HD 54786, as an X-ray binary star and also belonging to a distinct evolutionary phase from BeXRB towards SgXB. Our further analysis suggests that MAXI J0709-159, associated with HD 54786, exhibits low-level activity during the current epoch and possesses a limited amount of circumstellar material. Although similarities with the previously studied BeXRB system LSI +61° 235 (Coe et al., 1994) are noted, continued monitoring and data collection are essential to fully comprehend the complexities of MAXI J0709-159 and its evolutionary trajectory within the realm of HMXBs.
Magnetar Central Engine Powering the Energetic GRB 210610B?
Authors: Ror Amit Kumar , Pandey Shashi Bhushan , Gupta Rahul , Aryan Amar
Published: June 2024

The bright GRB 210610B was discovered simultaneously by Fermi and Swift missions at redshift 1.13. We utilized broadband Fermi-GBM observations to perform a detailed prompt emission spectral analysis and to understand the radiation physics of the burst. Our analysis displayed that the low energy spectral index (αpt) exceeds boundaries expected from the typical synchrotron emission spectrum (-1.5,-0.67), suggesting additional emission signature. We added an additional thermal model with the typical Band or CPL function and found that CPL + BB function is better fitting to the data, suggesting a hybrid jet composition for the burst. Further, we found that the beaming corrected energy (Eγ,θj = 1.06 × 1051 erg) of the burst is less than the total energy budget of the magnetar. Additionally, the X-ray afterglow light curve of this burst exhibits achromatic plateaus, adding another layer of complexity to the explosion’s behavior. Interestingly, we noted that the X-ray energy release during the plateau phase (EX,iso = 1.94 × 1051 erg) is also less than the total energy budget of the magnetar. Our results indicate the possibility that a magnetar could be the central engine for this burst.
Necessity of a TDI Optical Corrector for ILMT Observations
Authors: Negi Vibhore , Ailawadhi Bhavya , Akhunov Talat , Borra Ermanno , Dubey Monalisa , Dukiya Naveen , Fu Jiuyang , Grewal Baldeep , Hickson Paul , Kumar Brajesh , Misra Kuntal , Pranshu Kumar , Sun Ethen , Surdej Jean
Published: June 2024

The International Liquid Mirror Telescope (ILMT) has recently become operational at the Devasthal Observatory of ARIES, Nainital, India. The ILMT observes in the Time delay integration (TDI) mode where the images are formed by electronically stepping the charges over the pixels of the CCD, along a column. Observations near the zenith impose certain constraints dependent on the latitude such as image deformation due to the star-trail curvature and differential speed. These effects make the stellar trajectories in the focal plane of the ILMT to be hyperbolic, which are corrected for by the introduction of a TDI optical corrector, designed specifically for the ILMT. Here, we report the first results on the effect of this corrector on the trajectories followed by the stars in the ILMT focal plane. Astrometrically calibrating nine nights of data recorded with the ILMT during its first commissioning phase, we find simple (nearly linear) relations between the CCD-y coordinate and the right ascension (RA) of stars and between the CCD-x coordinate and their declination (DEC), respectively, which confirms that the TDI corrector works very fine in converting the stellar trajectories into straight lines.
Serendipitous Detection of Orbital Debris by the International Liquid Mirror Telescope: First Results
Authors: Hickson Paul , Ailawadhi Bhavya , Akhunov Talat , Borra Ermanno , Dubey Monalisa , Dukiya Naveen , Fu Jiuyang , Grewal Baldeep , Kumar Brajesh , Misra Kuntal , Negi Vibhore , Pranshu Kumar , Sun Ethen , Surdej Jean
Published: June 2024

Orbital debris presents a growing risk to space operations, and is becoming a significant source of contamination of astronomical images. Much of the debris population is uncatalogued, making the impact more difficult to assess. We present initial results from the first ten nights of commissioning observations with the International Liquid Mirror Telescope, in which images were examined for streaks produced by orbiting objects including satellites, rocket bodies and other forms of debris. We detected 83 streaks and performed a correlation analysis to attempt to match these with objects in the public database. 48% of these objects were uncorrelated, indicating substantial incompleteness in the database, even for some relatively-bright objects. We were able to detect correlated objects to an estimated magnitude of 14.5 and possibly about two magnitudes greater for the faintest uncorrelated object.
SunPhot: Preparations for an Upcoming Quasar Variability Survey with the International Liquid Mirror Telescope
Authors: Sun Ethen , Ailawadhi Bhavya , Akhunov Talat , Borra Ermanno , Dubey Monalisa , Dukiya Naveen , Fu Jiuyang , Grewal Baldeep , Hickson Paul , Kumar Brajesh , Misra Kuntal , Negi Vibhore , Pranshu Kumar , Surdej Jean
Published: June 2024

Recent research suggests a correlation between the variability and intrinsic brightness of quasars. If calibrated, this could lead to the use of quasars on the cosmic distance ladder, but this work is currently limited by lack of quasar light curve data with high cadence and precision. The Python photometric data pipeline SunPhot is being developed as part of preparations for an upcoming quasar variability survey with the International Liquid Mirror Telescope (ILMT). SunPhot uses aperture photometry to directly extract light curves for a catalogue of sources from calibrated ILMT images. SunPhot version 2.1 is operational, but the project is awaiting completion of ILMT commissioning.
Pengaruh Kompos Ampas Tebu terhadap Pertumbuhan dan Hasil Kacang Panjang pada Tanah Alluvial
Authors: Ismawan Eko , Anggorowati Dini , Huda Saiful
Published: June 2024

This study aims to determine the effect of bagasse compost on growth and yield of beans on alluvial soil. This study uses a randomized block designconsisting of 5 treatment, and repeated 5 times, each replication consisted of 5 samples. Those treatments include, k0 without bagasse compost, k1 = 10 tonnes/ha, equivalent to 4.2 kg/plot, k2 = 20 tonnes/ha, equivalent to 8.4 kg/plot, k3 30 tons/ha, equivalent to 12.6 kg/plot, k4 = 40 tonnes/ha, equivalent to 16.8 kg/plot. Variables observed include green level of leaf (SPAD unit), leaf area (cm2), dry weight of the upper part of the plant (g), root volume (cm3), root dry weight (cm3), The number of pods per plant (fruit), length of pods ( cm) and weight of pods per plant (g). Results showed significant effect on the variable observation pod length and pod weight plant however  not real effect on the variable observation root volume, root dryweight, leaf area, leaf chlorophyll, and plant dry weightand number of pods.
Automated Adaptive Absolute Binding Free Energy Calculations
Authors: Clark Finlay , Robb Graeme , Cole Daniel , Michel Julien
Published: June 2024

Alchemical absolute binding free energy (ABFE) calculations have substantial potential in drug discovery, but are often prohibitively computationally expensive. To unlock their potential, efficient automated ABFE workflows are required to reduce both computational cost and human intervention. We present a fully-automated ABFE workflow based on the automated selection of λ windows, the ensemble-based detection of equilibration, and the adaptive allocation of sampling time based on inter-replicate statistics. We find that the automated selection of intermediate states with consistent overlap is rapid, robust, and simple to implement. Robust detection of equilibration is achieved with a paired t-test between the free energy estimates at initial and final portions of a an ensemble of runs. We determine reasonable default parameters for all algorithms and show that the full workflow produces equivalent results to a non-adaptive scheme over a variety of test systems, while often accelerating equilibration. Our complete workflow is implemented in the open-source package A3FE (https://github.com/michellab/a3fe).
Leveraging High-throughput Molecular Simulations and Machine Learning for Formulation Design
Authors: Chew Alex K. , Afzal Mohammad Atif Faiz , Kaplan Zach , Collins Eric M. , Gattani Suraj , Misra Mayank , Chandrasekaran Anand , Leswing Karl , Halls Mathew D.
Published: June 2024

Formulations, or mixtures of chemical ingredients, are ubiquitously found across material science applications, such as themoplastics, consumer packaged goods, and energy storage devices. However, finding formulations with optimal properties is difficult because of the non-obvious connection between the individual ingredient structures and compositions to downstream mixture properties. Computational approaches that could traverse the expansive design space offer a promising solution to finding formulations with improved properties while minimizing the number of experiments. In this work, we generated a large formulation dataset using high-throughput classical molecular dynamics simulations that resulted in more than 30,000 solvent mixtures ranging between pure component to five component systems. We developed three formulation-property relationship approaches to create machine learning models which use the ingredient structure and composition as input to predict a formulation property: formulation descriptor aggregation (FDA), formulation descriptor Set2Set (FDS2S), and formulation graph (FG). We found that FDS2S, a new approach that uses a Set2Set layer to aggregate molecular descriptors of individual ingredients, outperforms all other approaches in accurately predicting density, heat of vaporization, and enthalpy of mixing that were computed from molecular simulations. Feature importance analysis of FDA models reveal that specific substructures are important to predicting these formulation properties, which is useful in the design of formulations to achieve target properties. When leveraging an active learning framework to iteratively suggest the next ingredient and composition to experiment on, we found that formulation-property relationships can identify formulations with the highest property values at least two to three times faster than randomly guessing. The results demonstrate that formulation-property relationships provide valuable insight to suggest the next experiment even when starting from a limited dataset of ~100 examples. Our research demonstrates the utility of high-throughput simulations and machine learning algorithms applied to designing formulations with promising properties, which could broadly accelerate the design of new materials for a wide range of applications, such as improving the performance of liquid electrolytes for batteries, fuel mixtures for oil and gas, solvent additives for perfumes or paints, and more.
Natural size variation amongst protocells leads to survival and growth under hypoosmotic conditions
Authors: Lowe Lauren , Kaushik Natasha , Wang Anna
Published: June 2024

Membrane growth is vital to the evolution of cellular life. For model protocells, this has most commonly been shown to occur through competition between different protocell populations or with the addition of extra amphiphiles. We find an alternative mechanism for protocell membrane growth that occurs as a consequence of hypoosmotic shocks that could have occurred naturally in the protocell environment. We show that nanoscale and giant fatty acid vesicles can withstand substantial osmotic pressures through membrane growth, whilst also retaining a significant portion of their contents. Notably, the giant vesicles retained contents following osmotic shocks ten times higher than that predicted to be tolerable. This is likely enabled by the membrane’s incorporation of additional amphiphiles from less tense vesicles. The dynamic nature of these fatty acid-based model protocells provides a mechanism through which not only membrane growth occurs, but a mechanism which enables protocell survival in hypoosmotic environments.
Modifications of substituents on the chelating oxygen atom in stereoretentive Hoveyda-Grubbs-type complexes and their influence on catalytic properties
Authors: Matveeva Maria , Trzaskowski Bartosz , Kajetanowicz Anna
Published: June 2024

One of the main drawbacks of stereoretentive ruthenium catalysts that allow the synthesis of olefins with defined double bond geometry is their limited stability in the presence of oxygen. To remove the bottleneck that inhibits its widespread use, we prepared a series of Hoveyda-Grubbs-type complexes with a modified ether moiety in the benzylidene substituent. Although the yields obtained in air are still lower than in reactions carried out in an inert gas atmosphere, the Ru21 complex typically led to better yields with high selectivities compared to the benchmark catalyst Ru5. DFT calculations con-firmed that the formation of the four-coordinate Ru(IV)-oxo product postulated by Fogg is a result of oxygen attack on the Ru-C bond and its cleavage through a dioxetane-like transition state.
Burner system for solid sample flame emission spectroscopy
Authors: Bernicky Adam , Davis Boyd , Loock Hans-Peter
Published: June 2024

We present a burner system to analyze solid inflammable samples utilizing flame emission spectroscopy without requiring any sample preparation procedures. The acetylene-nitrous oxide burner was designed to efficiently introduce solid particles into the flame through active injection, enabling real-time elemental analysis. Computational Fluid Dynamics (CFD) simulations were employed to study particle transport dynamics within the burner system. The emission was characterized through spectral analysis of the flame emission from metal powder mixtures, demonstrating its ability to determine elemental compositions without prior sample treatment. An artificial neural network (ANN) was implemented to analyze spectral data obtained from binary metal mixtures, enabling rapid and reliable identification of constituent elements with an uncertainty of = 2.7 % (mol/mol)
Effects of Substituted Triarylphosphine Ligands on Electron Transfer in [(p-cymene)Ru] Complexes
Authors: Micci Anthony , Fumo Julia , Pike Robert , Lionetti Davide
Published: June 2024

The consequences of electron transfer in ruthenium-arene catalysts supported by triarylphosphine ligands has not been fully elucidated in coordinating solvents, which are known to engender further transformations in analogous Ru species upon oxidation and may reveal new modes of reactivity in these compounds. Herein, we report electrochemical studies of (p-cymene)RuCl2(PArX3) complexes containing substituted triarylphosphines (PArX3) and the effects of the ligand substituents on ET processes. These complexes undergo ET at potentials that depend on the ligand substituents (X); in CH3CN, electrochemical oxidation generates new products whose formation and ET behavior also depend on these substituents. Based on evidence for loss of cymene in these transformations, the products of these reactions are formulated as the tris(nitrile) complexes (PArX3)RuCl2(NCCH3)3.
Unsupervised Raw IR Spectra Images Recognition: Toward Chemist-Like Chemical Structure Classification
Authors: Fuku Kentarou , Yoshida Takefumi
Published: June 2024

Recent advances in artificial intelligence have significantly improved the spectral data analysis. In this study, we used unsupervised machine learning to classify chemical compounds based on infrared (IR) spectral images, without relying on prior chemical knowledge. This study demonstrated the potential of machine learning for chemical classification by extracting IR spectral images from the Spectral Database for Organic Compounds (SDBS) database and converting them into 218196-dimensional vector data. Hierarchical clustering of 227 compounds revealed distinct main clusters (A-G), each with specific sub-clusters exhibiting higher intra-cluster similarity. Despite challenges, including sensitivity to spectral deviations and difficulty in distinguishing delicate chemical structures in spectra with low transparency in the fingerprint area, this image recognition approach exhibits potential. The Tanimoto coefficient has been used as a metric for molecular similarity, providing valuable insights, although sometimes diverging from chemists’ intuitions. The study also highlighted that the scaling composition formulas and molecular weights did not affect the classification results because high-dimensional features dominated the process. Overall, this research demonstrates the feasibility of using IR spectral image data in machine learning for chemical classification, offering a novel perspective that complements traditional methods, although some classifications may not always align with chemists’ intuition.
Machine Learning Enables a Top-Down Approach to Mechanistic Elucidation
Authors: Betinol Isaiah , Kuang Yutao , Lai Junshan , Yousofi Christopher , Reid Jolene
Published: June 2024

General reaction behavior is rarely reported in asymmetric catalysis, not simply because it is difficult to achieve, but also due to the methods used for its identification and study. Traditional approaches involve compartmentalization, where the impact of individual components is first analyzed, followed by assimilation using simple response and structure matching techniques. However, extending this method to accommodate complex conditions and diverse reactions proves challenging. Here, we present a data-driven method that relies on clusterwise linear regression to derive and predictively apply general mechanistic models of enantioinduction, with minimal human intervention. When applied to the palladium-catalyzed decarboxylative asymmetric allylic alkylation (DAAA) reaction, unexpected interactions governing enantioselectivity are revealed, supported by high-level computations and additional experiments. Our results demonstrate this workflow as a powerful new tool for automating mechanistic elucidation and effectively identifying general reaction performance.
Self-Driving Laboratories for Chemistry and Materials Science
Authors: Tom Gary , Schmid Stefan P. , Baird Sterling G. , Cao Yang , Darvish Kourosh , Hao Han , Lo Stanley , Pablo-García Sergio , Rajaonson Ella M. , Skreta Marta , Yoshikawa Naruki , Corapi Samantha , Akkoc Gun Deniz , Strieth-Kalthoff Felix , Seifrid Martin , Aspuru-Guzik Alán
Published: June 2024

Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through the automation of experimental workflows, along with the autonomization of experiment planning, SDLs hold the potential to greatly accelerate research in chemistry and materials discovery. This review article provides an in-depth analysis of the state-of-the-art in SDL technology, its applications across various scientific disciplines, and the potential implications for research, and industry. This review additionally provides an overview of the enabling technologies for SDLs, including their hardware, software, and integration with laboratory infrastructure. Most importantly, this review explores the diverse range of scientific domains where SDLs have made significant contributions, from drug discovery and materials science to genomics and chemistry. We provide a comprehensive review of existing real-world examples of SDLs, their different levels of automation, and the challenges and limitations associated with each domain.
Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study
Authors: Hanson Bailey , Smith Madelyn , Li Pengfei
Published: June 2024

Metal ions play important roles in chemistry, biochemistry, and material sciences. Accurately modeling ion solvation is crucial for simulating ion-containing systems. There are different models for ion solvation in computational chemistry, for example, the explicit model, continuum model, and the discrete-continuum model. Comparing to the explicit model and continuum model, the discrete-continuum model of solvation is a hybrid solvation model in which the first solvation shell is described explicitly, and the remainder of the bulk liquid is characterized by a continuum model, which provides an excellent balance between accuracy and computational costs. This work serves as a systematic benchmark of the discrete-continuum model for the solvation of cations with +2, +3, and +4 charges. The calculated hydration free energies (HFEs) of ions were compared to those obtained by the SMD continuum model alone and available experimental data. The discrete-continuum model showed improved performance over the continuum model alone via smaller overall error and more consistent performance. Experimentally observed trends, such as the Irving-Williams series, are generally reproduced. In contrast, greater overall error was obtained for Ln3+ ions, and the HFE trend along the Ln3+ series was more difficult to reproduce, indicating these ions are challenging to model by the discrete-continuum model and continuum model alone. Overall, the discrete-continuum model is recommended to calculate HFEs of cations when experimental data are not available.
Blended approach towards teaching-learning for new era of the 21st century
Authors: I Thenmozhi , V Sharmila
Published: June 2024

The world is changing continuously and several domains are additionally influenced by the change. There is no exemption even in the education domain. The evolution of digital knowledge of platforms has had a huge influence on educational institutions and has sooner or later put traditional methods in the back seat. However, there are demands for both technological know-how and usual learning methods. As a result of this, the artwork of combining digital learning equipment with more traditional classroom face-to-face teaching gave birth to the term "Blended Learning". The 21st century has shown tremendous change in the teaching and learning process, due to advancements in information and verbal exchange technology (ICT). The most recently used teaching and learning technological know-how is blended learning. This paper strives to explain blended getting to know with major objectives being, to be aware of what is blended learning, to comprehend why blended is needed in teaching and gaining knowledge of the process, to recognize models of blended learning, and to know the advantages and advantages of blended learning.
Experimental Investigations on Mineral Admixtures and Steel Fibers in High Strength Concrete
Authors:   PG Research Scholar, Department of Civil Engineering Sengunthar Engineering College (Autonomous), Tiruchengode, TamilNadu, INDIA, Sankar Jai , N Kiruthika ,   Assistant Professor, Department of Civil Engineering Sengunthar Engineering College (Autonomous),  Tiruchengode, TamilNadu, INDIA
Published: June 2024

In the process of manufacturing of concrete sand is the most commonly used fine aggregate. The main sources for the natural sand are river beds. These characteristic assets are getting depleted because of over abuse and defilement by chemicals and waste from nearby industries. The waste generated from the demolition of existing structures for various reasons causes great concern and ecological issues. In this project our main objective is to study the influence of partial replacement of F.A with recycled fine aggregate and to compare it with the compressive strength and workability of high strength M60 concrete. We are also trying to replace the various percentages of recycled fine aggregate to study the tendency of the Characteristic strength of concrete.
Behaviour of FRC Beams with Different Combination of Fibers
Authors:   Assistant Professor, Department of Civil Engineering, Sengunthar Engineering College (Autonomous), Tiruchengode, TamilNadu, INDIA, Rajan Dr.Soundar , S Premkumar ,   PG Research Scholar, Department of Civil Engineering Sengunthar Engineering College (Autonomous),  Tiruchengode, TamilNadu, INDIA
Published: June 2024

The use of fibers in reinforced concrete (RC) beams mainly improves both the bearing capacity and the cracking control. In this way, positive effects on the service life of RC structures can be expected. In this paper, the fiber influence on the flexural behaviour of RC beams with different longitudinal reinforcement ratios (0.5% ≤ρs≤ 1.2%) is analyzed by testing small-scale RC beams. Concretes incorporating 0, 25 and 50 kg/m3 of steel, 6 and 12 kg/m3 of glass macro fibers, and 5 and 10 kg/m3 of polymer macro fibers were studied. Crack and deflection control, as well as bearing capacity and crack localization were evaluated for a broad range of fiber-reinforced concrete (FRC) toughness. It is verified that fibers, in the longitudinal reinforcement ratio considered, improve the bending behaviour at serviceability limit state (SLS) and ultimate limit state (ULS) of RC beams, without limiting the structure ductility. It was also confirmed the philosophy of the fib Model Code 2010, such that FRC can be considered as a composite material where performance parameters govern its mechanical behaviour. Finally, the several data available allowed to deeply analyze fib Model Code 2010 formulations (mean crack spacing and flexural bearing capacity) and to propose modifications where needed.
Us vs. Them: A Subcultural Analysis of Violent Extremism within New Zealand’s Telegram Conspiracy Community
Authors:   , Varty Jarrod
Published: June 2024

This research explores violent extremism during the COVID-19 pandemic within Aotearoa New Zealand’s conspiracy community. Previous academic research has identified the conspiracy community on Telegram as an emerging locus for extremism. However, there has been no Telegram-specific research focusing on violent extremism within the conspiracy subculture in New Zealand. To address this literature gap, I conducted digital ethnographic research, collecting and analysing content (n = 12,000) from a major conspiracy channel within New Zealand’s Telegram ecosystem. My research focused on the prevalent conspiracy narratives, the push and pull factors driving community involvement, and how the community’s subcultural dynamics and rhetoric foster violent extremism. This research found anti-authority narratives to be a central feature of New Zealand’s conspiracy community. Furthermore, I identified the nuanced interplay between the push drivers: existential fear, identity strain, negative emotions, status frustration, socio-economic precarity, and the pull drivers: community, existential meaning, and hope that drove continuous engagement with the conspiracy community. The group’s subcultural dynamics encouraged the adoption of various norms and beliefs, including the rejection of traditional sources of knowledge, immersion in conspiracy narratives, adopting a conspiratorial worldview, anti-authority beliefs, and a zero-sum us-versus-them mindset. Founded on these beliefs, many members of the conspiracy community tacitly accepted, encouraged, and engaged in extremist and violent extremist rhetoric. Furthermore, a small subset of the conspiracy community is evidenced to have adopted a violent extremist worldview, coming to view coercive violence against the government as urgent and necessary. This thesis concludes that the normalisation of violent rhetoric within the conspiracy community fostered an online environment highly conducive to anti-authority politically motivated violent extremism. This research provides an understanding of why individuals engage in conspiracy communities and how their involvement can foster violent extremism, contributing to an understanding of emerging extremist threats within New Zealand to inform policy responses and future academic research.
INVESTIGASI MISKONSEPSI REAKSI KIMIA MULTIPLE REPRESENTATION DALAM PEMBELAJARAN KIMIA PESERTA DIDIK MADRASAH ALIYAH DI KOTA BANDUNG
Authors: Al Zahro Rd Indah Rofi'ah , Subarkah Cucu Zenab , Sukmawardani Yulia , Cahyanto Tri
Published: June 2024

Penelitian ini bertujuan mengidentifikasi konsepsi pada konsep reaksi kimia serta memberikan dasar bagi pengembangan metode dan desain pembelajaran kimia yang lebih adaptif. Berbeda dengan penelitian sebelumnya, penelitian ini menggunakan multiple representasi dan Certainty of Response Index (CRI) untuk merinci ingkat keyakinan siswa terhadap jawaban yang dipilih. Penelitian menggunakan metode CRI untuk mengidentifikasi miskonsepsi siswa pada materi reaksi kimia. Skor CRI rendah menunjukkan kemungkinan miskonsepsi. Penelitian dilakukan pada siswa Madrasah Aliyah di SMA Kifayatul Achyar dan MAN 2 Kota Bandung. Langkah awal yang dilakukan dalam penelitian ini adalah tesiagnostik materi reaksi kimia pada peserta didik yang disertai CRI sebanyak 10 soal pilihan ganda beralasan. Instrumen berupa soal tes diagnostik ini dibuat baru oleh peneliti Hasil tes diagnostik menunjukan variasi miskonsepsi pada representasi makroskopis, simbolik, dan submikroskopis. Mayoritas peserta didik (71,30%) memahami konsep reaksi kimia, namun sebagian merasa kurang yakin (16,05%). Persentase rata-rata miskonsepsi mencapai 19,98%. Diperlukan strategi pembelajaran yang lebihfektif untuk meningkatkan pemahaman konsep reaksi kimia. Konsep reaksi kimia dalam penelitian ini meliputi peristiwa yang termasuk dalam reaksi kimia, koefisien dalam reaksi kimia, ciri-ciri reaksi kimia terjadi, persamaan reaksi kimia, hukum kekekalan masa dan hukum perbandingan tetap Hasil penelitian ini dapat menjadi acuan untuk pengembangan kurikulum dan desain pembelajaran kimia yang lebih adaptif di Madrasah Aliyah Kota Bandung.