bluuebunny/crossref_metadata_2025_split huggingface dataset:
An in-depth Investigation of the Photovoltaic Properties of CH 3 NH 3 PbCl 3 Perovskite for improved efficiency using SCAPS-1D Frameworks
Authors: Kabir Md Raihan , Ishraq Mohammad Hasin , Tarekuzzaman Md. , Nahid Nazmul Islam , Modak Jibon Krishna , Ahmad Sohail , Arfi Asif Mohammed , Rasheduzzaman Md. , Hasan Md. Zahid 
Published: July 2024

Abstract

Perovskite solar cells are increasingly acknowledged for their unique characteristics in the realm of photovoltaic technology. This study focuses on simulating the impact of methylammonium lead chloride-based perovskites, specifically the CH3NH3PbCl3 layer, as the absorber in perovskite solar cells (PSCs) using the SCAPS-1D simulator. Our research delves into how the performance of these solar cells is affected by the choice of Electron Transport Layer (ETL) and Hole Transport Layer (HTL) configurations, in addition to the absorber layer. This investigation marks the first comprehensive exploration of this material. The optimization of device design involves employing ZnO, SnO2, IGZO, and CdS as ETLs, CuO as the HTL, Ni, and Au as the back and front contact. The performance of these device architectures is significantly influenced by factors such as defect density, absorber layer thickness, ETL thickness, and the combination of different ETLs and CuO HTLs. The power conversion efficiencies (PCEs) of devices optimized with ZnO, SnO2, IGZO, and CdS are found to be 16.10%, 16.06%, 16.05%, and 14.41%, respectively. Furthermore, this study elucidates the impact of absorber and HTL thickness on key photovoltaic parameters such as VOC, JSC, FF, and PCE. Also, we have discussed the VBO, CBO for different ETLs. Additionally, we examine the effects of series resistance, shunt resistance, operating temperature, quantum efficiency (QE), capacitance-voltage characteristics, generation and recombination rates, and current density-voltage (J-V), and impedance analysis behavior on achieving the highest efficiency of the device. Through this extensive simulation study, researchers are equipped to develop cost-effective and highly efficient PSCs, thereby advancing solar technology.
Targeting lung-resident memory T cells via mucosal vaccination to combat staphylococcus aureus infections
Authors: Zuo Qianfei , ouyang xue , Liu Bixia , zheng yan , Wang wenhao , Gu yaru , Zhou jinrui , Lan Chunhui , Zhang Rui , Tang tengqian 
Published: July 2024

Abstract

Staphylococcus aureus (S. aureus) pneumonia accounts for about 5% of community-acquired pneumonia and 10%-30% of hospital-acquired pneumonia, with high morbidity and mortality. Our group developed Recombinant five-antigen Staphylococcus aureus vaccine (rFSAV), and Phase III clinical trial (CTR20221329) used to prevent S. aureus infection after orthopedic surgery is under way. However, the protective effect on bacterial infection of mucosal tissue is not clear. In present study, rFSAV immunization via mucosal route can protect against pulmonary infection of different S. aureus strains and induce humoral and cellular immune responses, but the protective effect of rFSAV mucosal immunity does not necessarily depend on rFSAV specific antibodies. Through single-cell T-cell receptor (TCR) sequencing, it was discovered that there exists a highly expanded clone (HEC) in the immunized mice. Moreover, lung IL-17A + CD4 TRM cells could protect the mice from bacterial infection independent of circulating memory T cells, and could persist in the lung tissue of mice for a long time. Pulmonary IL-17A + CD4 TRM cells may rapidly recruit neutrophils to the lungs through IL-17A signaling pathway to enhance the mucosal immune protective effect of rFSAV. Thus, A deeper understanding of how the IL-17A + CD4 TRM that produce these cytokines could be selectively boosted or recalled can augment cellular immunity against S. aureus.
Unveiling Hope in Social Media: A Multilingual Approach using BERT
Authors: Krasitskii Mikhail , Kolesnikova Olga , Hernandez Liliana Chanona , Sidorov Grigori , Gelbukh Alexander 
Published: July 2024

Abstract

This article presents research on the topic of detecting hope speech in English and Spanish on social media platforms. The study explores the significance of hope speech in fostering equality, diversity, and inclusion, as well as its implications for individuals’ mental well-being and resilience. Leveraging advanced natural language processing (NLP) techniques, including BERT and transformer models, the research develops robust methodologies for binary and multiclass hope speech detection tasks. The methodology encompasses data preprocessing, model selection, fine-tuning, training, and evaluation stages, aiming to accurately identify expressions of hope across diverse linguistic contexts. Furthermore, the paper discusses the challenges and opportunities associated with analyzing hope speech on social networks, emphasizing the ethical considerations and practical implications for various fields, such as psychology, sociology, and public health. The results demonstrate promising performance in accurately detecting hope speech in both binary and multiclass settings across English and Spanish languages, underscoring the potential of NLP approaches in understanding and promoting positive communication dynamics on social media platforms.
Seroprevalence and Associated Risk Factors for Toxoplasma Gondii Among HIV Positive Pregnant Women Attending Antenatal Clinics in Uasin Gishu County - Kenya.
Authors: Kurere Maureen , Mwandawiro Charles , Kagira John M. , Karanja Simon 
Published: July 2024

Abstract

Toxoplasma gondii is an intracellular Apicomplexan protozoan parasite that infects humans who ingest raw or undercooked meat or congenitally by trans-placental transmission. Immunocompromised patients are at risk of contracting T. gondii which can be fatal if not promptly treated. This study determined the seroprevalence of T. gondii and its associated risk factors among HIV infected pregnant women. We enrolled pregnant, HIV positive women aged 18 years and above from the antenatal clinics of Academic Model Providing Access to Healthcare Program (AMPATH) centers within Uasin Gishu County, Kenya. Blood samples from the women were collected aseptically, transported to the immunology laboratory and screened for anti-T. gondii IgG antibodies using the enzyme linked immunosorbent assay (ELISA) technique. Participant sociodemographic, clinical and risk factor data were collected using a structured questionnaire. Descriptive and inferential data analysis was conducted using Stata Version 11.2. Chi-square test was used to determine the association between seropositivity and various risk factors with a p-value ≤ 0.05 considered statistically significant. Logistic regression analysis was conducted for significant variables at the bivariate level. Of the 102 women enrolled, ___(46%) had T. gondii IgG antibodies. __ (27%) were aware of T. gondii transmission mechanisms and boiled water prior to consumption, 98% washed their hands during food preparation and after visiting the toilet, while 39.2% kept cats in their homesteads. __ (41.2%) were in their second trimester of pregnancy and ___(19%) had a history of abortion. Women aged 25–30 years had nearly five-fold significant risk (RR = 4.840 [95% CI; 0.699–23.297, p = 0.017) of having a T. gondii infection compared to their counterparts. Additional infection risks were seen among women who did not treat water were (RR = 2.801 [95% CI; 1.00-7.851]) and practiced farming (RR = 9.950 [95% CI; 0.691–8.197]). In conclusion, T. gondii is a highly prevalent pathogen among HIV infected pregnant women receiving antenatal care at AMPATH clinics in Uasin Gishu county. This study also highlights age, lack of water treatment and farming practices as significant risk factors for infection. There is need to institute risk reduction measures of factors associated with T. gondii infection. These include encouraging adequate cooking food to safe temperatures, avoiding direct contact with potentially infected soil or cat litter and treating water before use.
Psychometric Properties of an Arabic Translation of the short form of the Affective Lability Scale (ALS-18) in a non-clinical sample of Arabic-speaking adults.
Authors: Kanj Gaelle , Malaeb Diana , Sakr Fouad , Dabbous Mariam , Obeid Sahar , Hallit Souheil , Fekih-Romdhane Feten 
Published: July 2024

Abstract

Background: The present study aimed to investigate the psychometric properties of an Arabic version of the Affective Lability Scale in its short form (ALS-18) within an Arabic-speaking sample. Particularly, the concurrent validity, sex invariance and factorial structure were examined.
Methods: The total sample of this cross-sectional study consisted of 748 adults, with a mean age of 34.48 ± 13.25 years, 66.5% females. The forward-backward translation method was applied.
Results: The study’s findings denoted good internal consistency of the Arabic ALS-18 with values of McDonald’s ω and Cronbach’s α greater than .70. The fit of the scale’s original three-factor model was supported through confirmatory factor analyses. Sex invariance at the configural, metric, and scalar levels was established. The scale also yielded evidence of concurrent validity, being notably associated with increased measures of depression, anxiety and stress, and lower levels of self-esteem.
Conclusion: Results revealed that the Arabic ALS-18 is a reliable and valid self-report measure that can be utilized among an Arabic-speaking population to assess affective lability. The availability of the Arabic version of the ALS-18 is deemed to increase its use for research and clinical purposes, globally benefiting Arabic-speaking individuals.
LIBRA: Low spectral resolution brain tumor classifier for medical hyperspectral imaging
Authors: Villa Manuel , Martín-Perez Alberto , Vazquez Guillermo , Rosa-Olmeda Gonzalo , Sancho Jaime , Sutradhar Pallab , Chavarrías Miguel , Jimenez-Roldan Luis , Perez-Nuñez Angel , Lagares Alfonso , Juarez Eduardo , Sanz Cesar 
Published: July 2024

Abstract

Gliomas constitute a significant challenge in neurosurgery due to their high incidence and poor prognosis. Despite advancements in tumor detection techniques using machine learning approach with hyperspectral imaging, accurately distinguishing between healthy and tumoral tissues remains challenging. Following this trend, this paper introduces Libra, a low spectral resolution classifier designed for brain tumor detection, leveraging ensemble learning techniques to enhance classification performance. Evaluated across the Helicoid and Slim Brain databases, Libra demonstrates superior tumor sensitivity and a notable increase in accuracy compared to standalone SVM and the state-of-the-art Helicoid classification chain. While facing challenges in accurately distinguishing between blood vessels and tumoral tissues, Libra performs 32 % better than Helicoid in tumor sensitivity and 25.1 % in tumor F1-score. Moreover, when using unseen data, Libra demonstrates notable improvements of 7.8 % and 6.9 % respectively. These improvements are obtained using low complexity algorithms exploiting ensemble learning techniques.
Impact of climate change on water scarcity in Pakistan. Implications for water management and policy
Authors: Baocheng He , Jamil Amir , Bellaoulah Mihad , Mukhtar Ayesha , Clauvis Nouayou Kamdoum 
Published: July 2024

ABSTRACT
Water resources in Pakistan are under serious threat from climate change (CC), exacerbating water scarcity. The implications for water policy and management are far-reaching. Pakistan relies heavily on the Indus Basin Irrigation System (IBIS) for agricultural production and water supply, but the distribution and availability of water resources are threatened by changing climatic patterns, such as changing precipitation and melting glaciers. Water scarcity is heightened by faster glacial melt and erratic precipitation patterns, which affect the timing and quantity of water flow. Effective water management techniques, such as increased effectiveness, sustainable practices, and conservation measures, as well as robust infrastructure and governance are required to address these issues. Pakistan can benefit greatly from international cooperation and assistance to mitigate the impacts of CC and ensure water security for long-term development.
Effect of pyrolysis temperature on the transformation of phosphorus forms in sludge biochar
Authors: Yu Zhongpu , Yu Weichao , Sun Xianjun , Xu Rumin , Liang Mengdi , Wang Jun , Liang Yuan , Li Feiyue 
Published: July 2024

ABSTRACT

The Standards, Measurements, and Testing (SMT) phosphorus fractionation approach was used to measure the amounts of total phosphorus (TP), organic phosphorus (OP), inorganic phosphorus (IP), apatite inorganic phosphorus (AP), and non-apatite inorganic phosphorus (NAIP) in sludge biochar. Sludge biochar was characterized using methods such as X-ray diffraction, elemental analysis, and Fourier transform infrared spectroscopy. The findings showed that IP content increased significantly after pyrolysis, reaching up to 97% of TP content at the optimal temperature of 350 °C. Furthermore, when the pyrolysis temperature increased, the AP/IP ratio showed fluctuations between decreases and increases, maximum at 60%. The results of the correlation analysis indicate that IP has a positive correlation with yield, pH, and S elements (p &lt; 0.05) and a negative correlation with N, C, and H elements (p &lt; 0.01). OP, on the other hand, has a positive correlation with H elements (p &lt; 0.05) and a negative correlation with yield (p &lt; 0.01). Furthermore, TP, NAIP, and AP all show negative correlations with N, C, and H elements (p &lt; 0.01), with TP and NAIP also displaying negative correlations with pH and S elements (p &lt; 0.05).
Molecular Dynamics Simulations and Binding Free Energy Calculations to Discover New Insights into NLRP3 Inhibitors
Authors: da Silva Menezes Karla Joane , De Franca Genuíno Ramos Campos Fernanda , de Souza Marianny , Medeiros Daniel Calazans , dos Santos Nascimento Igor Jose , Moura Ricardo Olimpio 
Published: July 2024

Background:
Inflammation is an immunological reaction against an aggressor agent.
NLRP3 inflammasome is a component of the immune system, which, when excessively activated,
results in several inflammatory diseases, making it an attractive target for discovering antiinflammatory
drugs. Computer-Aided Drug Design (CADD) techniques are powerful tools used to
search for new drugs in less time and financial cost. Recently, studies demonstrated the CADD
methods to discover information about NLRP3 inhibitors MCC950 and NP3-146. In addition, the
discovery of GDC-2394 and its evaluation in clinical trials instigate new studies to find binding
modes and structural attributes that can used in drug design works against this target.

Objectives:
Here, molecular modeling methods were used to discover the significant interactions of
GDC-2394, MCC950, and NP3-146 with NLRP3 to obtain helpful information in drug design compared
to other inhibitors.

Methods:
Molecular docking was performed using GOLD software. The best complexes were submitted
into molecular dynamics simulations using GROMACS software, and the MM-PBSA was
used to provide the free binding energy, which was performed using the tool g_mmpbsa compiled in
GROMACS.

Results:
The RMSD, RMSF, Rg, SASA, and H-bond plots showed that the compound was stable
during MD simulation time (100 ns) for GDC-2394. The PCA analysis for all compounds verified
similar variance of the complex with the inhibitors to the apo-NLRP3, indicative of stability. DCCM
analysis showed the best correlation in residues 134 - 371 region, which contains critical amino acids
from the binding site (Ala227, Ala228, and Arg578), besides the newly identified residues. Using MMPBSA
to provide the binding free energy, it was observed that the high affinity of the drugs against
NLRP3 is related to the lower rigidity of the structure. Furthermore, we identified the critical residues
Phe575, Pro352, Tyr632, and Met661 related to the coupling process.

Conclusion:
Thus, these discoveries may contribute to the development of new anti-inflammatory
drugs, such as NLRP3 inhibitors.
Antiasthamatic Activity of Betulinic Acid as a Current Bioactive
Compound in an Experimental Model
Authors: Narayan Shiv , Gupta Jeetendra Kumar , Mandal Sudip Kumar 
Published: July 2024

aims:
The purpose of this study was to assess BA&#039;s effectiveness in treating bronchial asthma and to use molecular docking to find BA&#039;s binding energy with β-adrenoceptor.

background:
The natural triterpenoid molecule betulinic acid (BA) has many biological and therapeutic uses, one of which is the relief of asthma symptoms.

objective:
The purpose of this study was to assess BA&#039;s effectiveness in treating bronchial asthma and to use molecular docking to find BA&#039;s binding energy with β-adrenoceptor.

method:
Methods: The extraction technique involved the use of ethanol as a solvent and the herb Bacopa monnieri. Budesenoid was used as a standard drug. AutoDock vina in PyRx 0.8 was used for the molecular docking investigation. An acute toxicity examination was conducted according to OECD guideline 425. A guinea pig model of asthma called anaphylactic microshock was employed to ascertain the antiasthmatic efficacy of the medication under investigation. Antiasthmatic activity was performed by dividing the animals into four groups each containing six animals. Group 1 was the control group received only vehicle. Group 2 was the standard group received budesenoid. Group 3 was the test group received B. monnieri extract. Group 4 was the test group received betulinic acid (BA).

result:
Results: In terms of binding affinity, BA has a value of -7.45 kcal/mol. In line with earlier findings, molecular docking showed that BA bound to the hydrophobic cavity of LOX-5, and the formation of hydrogen bonds altered the micro-environment and structure of LOX-5. This resulted in a reduction in enzyme activity. The mean pre-convulsion time for Drug-1 was 506.66 in comparison to the control group as observed in guinea pig model of asthma.

conclusion:
Conclusion: It may be a good analytical approach to test BA or BA derivatives with a stronger antiasthmatic profile with the help of computed properties. BA was found effective in reducing anaphylaxis in animal model, thus, it may be useful against asthma.

other:
Conclusion: It may be a good analytical approach to test BA or BA derivatives with a stronger antiasthmatic profile with the help of computed properties. BA was found effective in reducing anaphylaxis in animal model, thus, it may be useful against asthma.
Ionization processes of negative corona discharge. Part 2. Theory. Comparison with experiment
Authors: Zhakin A. I. , Kuzko A. E. 
Published: July 2024

The purpose of the research is a theoretical analysis of ionization processes in the air, which are initiated by a high-voltage field generated by the negative needle-flat electrode electrode system. Methods. Fe, Cu, Al electrodes are used. Calculations are carried out using the methods of quantum mechanics and mathematical physics. Results. The processes of cold and thermoelectron emission of electrons, enhanced by an external high-voltage field (Schottky emission), are analyzed. The conditions under which the generation of charges from the cathode surface due to plasma-chemical reactions and the capture of surface electrons by electronegative oxygen molecules are decisive are investigated. Based on the PE theory, a theory of injection of negative ions from the cathode into an electronegative gas is constructed and the theory is compared with experiment. It has been shown that at small radii of curvature of needle tips, when E ≥ 106 V/cm, the generation of charges is due to cold emission of electrons. In average fields E ≈ 105 V/cm, electron emission is due to the Schottky effect. In fields E ≈ 104 V/cm and below, injection is caused by electrochemical processes and PE capture. A theory has been developed for PEs that appear at electric field intensities on the electrode of the order of several tens of kV/cm, that is, on flat and slightly curved negative electrodes. The capture of PE by electron-withdrawing molecules causes an injection current and, as a consequence, the ignition of a corona discharge. Analytical expressions for the surface density as a function of the local electric field strength, as well as an expression for the injection current, are obtained. The agreement between theory and experiment is satisfactory. Conclusion. An analysis of the development of CR on negative needles is given. A theory of PE at the cathode in strong electric fields was developed. Based on the results of measuring dark negative current-voltage characteristics, it is possible to determine the patterns of surface processes involving electronic transitions, in particular, determine the concentration of PE and injection currents.
Simulation of ordering and diffusion in CrxMoNbTaVW alloys within the framework of the N-body approach when specifying interatomic interactions
Authors: Maksimenko V. N. , Lipnitskii A. G. , Malai N. V. , Emelyanov V. M. 
Published: July 2024

Purpose. Development of interatomic potentials for atomistic simulation of alloys based on refractory metals of the V-Cr-Nb-Mo-Ta-W system and atomistic simulation using these ordering and diffusion potentials in CrxMoNbTaVW alloys. Methods. The development of the interatomic potentials of the V-Cr-Nb-Mo-Ta-W system was carried out within the framework of the 𝑁-body approach; To optimize the parameters of the potentials, the results of calculations within the framework of the electron density functional theory using the VASP software package were used as target values; the simulations of ordering and diffusion was carried out using methods of molecular dynamics and the developed We have previously used the combined method of molecular dynamics and the Monte Carlo method (MD+MK). Results. Within the framework of the 𝑁-body approach, potentials are constructed that complement the V-Nb-Mo-W potential system that we built earlier to the V-Cr-Nb-Mo-Ta-W system. The constructed potentials predict the characteristics of alloys in good agreement with experimental data, CALPHAD data and density functional theory data. Using these potentials by the MD+MC method, CrxMoNbTaVW alloys were modeled, where 𝑥 = 0, 0.5, 1, 2 and 3, in the temperature range from 500 ºC to 2300 ºC. The MD+MC calculations and CALPHAD data agreed in the temperature and concentration regions containing one phase of BCC. At a temperature of 1000ºC, MD + MC calculations show the presence of a single BCC phase, which contradicts CALPHAD data, but is consistent with experimental data. The simulation showed that the atomic structure of the CrMoNbTaVW model alloy is self-sufficient to realize the diffusion of components without artificial introduction of vacancies. The absolute values of the diffusion coefficients of the components and the values of the effective activation energy of diffusion in a solid solution of CrMoNbTaVW were calculated for the first time by the method of molecular dynamics. Analysis of the calculated diffusion characteristics indicates that a diffusion mechanism is implemented in the CrMoNbTaVW alloy, which includes coordinated movement of atoms of various grades. Conclusion. The development of methods for atomistic simulations of alloys based on refractory metals of the V-Cr-Nb-Mo-Ta-W system and the results of atomistic simulation of ordering and diffusion in CrxMoNbTaVW alloys have shown their importance for explaining and predicting heat resistance caused by diffusion processes in multicomponent alloys at high temperatures.