Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular phenomena in dynamic wetting: superspreading and precursors

Wetting is a multiscale process that can be controlled simultaneously by complex flow patterns on the macroscale and contact line phenomena at the Ångstrom scale. While resolving the latter scale is often circumvented by usage of boundary conditions, there are molecular wetting phenomena in which this approach is infeasible. The focus of this study is to use molecular dynamics simulations to examine two of these phenomena: superspreading, the ultra-rapid wetting of aqueous solutions facilitated by trisiloxane surfactants, and molecular precursors, the development of films of molecular thickness that precede droplets. Molecular simulation resolves the atomistic scale and provides information that is inaccessible from experiment. A challenge in the context of wetting, however, is that dispersion interactions are typically considered short-ranged in molecular simulations, whereas they have long-ranged effects in wetting. To capture these interactions in wetting simulations, the particle-particle particle-mesh algorithm, a long-range solver that is well-established for Coulomb interactions, is extended to dispersion. It is shown that the correct use of this algorithm leads to accurate and efficient simulations. Despite intensive studies on superspreading in the last 20 years, the underlying molecular mechanisms of the process are not understood. That the process is sensitive to various parameters in experiment, and also that previous attempts to model this phenomenon using molecular dynamics simulations failed, motivated the development of a force field dedicated to superspreading. Application in large-scale spreading simulations provides a smooth contact line transition at superspreading conditions. It is shown that this observation offers plausible explanations for experimental findings and a coherent description of the superspreading mechanism. While the dynamics and mass transport mechanisms of molecular precursors are well understood, conditions that lead to precursor formation or different types of precursors are subject to debate. Large-scale spreading simulations, new analysis methods, and excessive free energy computations shed light on these issues and resolve the conflict about the role of the spreading coefficient for precursor formation.
IDENTIFYING PROPOLIS COMPOUNDS POTENTIAL TO BE COVID-19 THERAPIES BY TARGETING SARS-COV-2 MAIN PROTEASE

Objective: The study aims to perform molecular docking to examine the interaction between propolis compound and SARS-CoV-2 main protease. Methods: The protein target of this research was the crystal structure of SARS-CoV-2 main protease in complex with an inhibitor N3 (PDB ID: 6LU7). The ligand of this research was the bioactive compounds from Propolis of Tetragonula aff. biroi. Results: The results showed that propolis compound which has the potential to inhibit SARS-CoV-2 protease activity was Sulabiroins A (binding affinity-8.1 kcal/mol), following by (2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone acid and broussoflavonol F (binding affinity-7.9 kcal/mol) with binding similarity more than 50% compared to N3-main protease interaction. Conclusion: Molecular docking showed propolis compounds of Tetragonula aff. biroi potential to inhibit SARS-CoV-2 main protease activity. The highest binding affinity presented by Sulabiroins A, following by (2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone acid and broussoflavonol F, with values of-8.1 kcal/mol,-7.9 kcal/mol, and-7.9 kcal/mol, respectively, with binding similarity more than 50% compared to N3 and SARS-CoV-2 main protease interaction.
Diversidad genética del Ovino Criollo de Pelo Colombiano mediante el uso del marcador molecular de tipo polimorfismos de nucleótido simple (SNP)

El estudio tuvo como objetivo caracterizar genéticamente la población de Ovinos Criollos de Pelo Colombiano (OCPC) de dos zonas geográficas del país, el Piedemonte Llanero (PDML) y los Valles Interandinos del Río Magdalena (VIRM). Se tomaron muestras de músculo para la extracción de ADN mediante la metodología fenol cloroformo isoamílico. El genotipado se hizo con el OvineSNP50 BeadChip Data Sheet. Los genotipos fueron analizados con el software PLINK v.1. 9 en busca de relaciones de consanguinidad y parentesco. Los análisis estadísticos de los datos se realizaron con el uso de los paquetes “genepop” y “adegenet” del software R. Los resultados mostraron una heterocigosidad esperada de 0.374 para el OCPC, mientras que fue de 0.357 para la zona de PDML y de 0.396 para la zona de VIRM. Los valores para los parámetros del coeficiente de consanguinidad (Fis y Fit) fueron positivos para la población y las subpoblaciones, demostrando la existencia de consanguinidad. El valor para el Fst fue de 0.042 entre subpoblaciones definidas como zonas geográficas (p<0.001), lo que sugiere que la población analizada corresponda a dos grupos raciales. Esto es apoyado con el análisis de componentes principales donde se evidencia una tendencia de aislamiento entre los individuos para cada zona geográfica. En conclusión, se puede afirmar que, la diversidad genética de la población de Ovino Criollo de Pelo Colombiano, comparada con otras razas ovinas a nivel mundial, es elevada.
2-Chloro-2-phenylethylammonium chloride

The title compound, C8H11ClN+·Cl−, has been obtained as an inter­mediate in the synthesis of 2-phenyl­aziridine. There are two mol­ecules in the asymmetric unit and these are linked in the crystal structure by a network of inter­molecular N—H⋯Cl and C—H⋯Cl hydrogen bonds, plus an inter­molecular Cl⋯Cl interaction.
Statistical Distribution of Bifurcation of Earth's Inner Energetic Electron Belt at Tens of keV

We present a survey of the bifurcation of the Earth's energetic electron belt (tens of keV) using 6‐year measurements from Van Allen Probes. The inner energetic electron belt usually presents one‐peak radial structure with high flux intensity at L < ∼2.5, which however can be bifurcated to exhibit a double‐peak radial structure. By automatically identifying the events of bifurcation based on Radiation Belt Storm Probes Ion Composition Experiment data, we find that the bifurcation is mostly observed at ∼30–100 keV with a local flux minimum at L = ∼2.0 to ∼2.3 under relatively quiet geomagnetic conditions, typically after a significant flux enhancement due to radial diffusion or injections to L < ∼2.5. The bifurcation typically lasts for a few days during quiet periods until interrupted by injections or radial diffusion. The L‐shell, energy, and seasonal dependences of the occurrence of bifurcated inner electron belt support the important role of electron scattering by very low‐frequency transmitter waves in the bifurcation formation.
Assessment of Factors Causing Coffee Yield Gap Among Smallholder Farmers in Mbinga and Mbozi Districts

This study assesses the factors causing coffee yield gap among smallholder in the study area. The aim of this study is to increase coffee productivity from the current level. The primary data were collected from 218 adopters and 102 non-adopters of improved coffee varieties using a structured questionnaire. The descriptive statistics was used to assess yield gap and linear regression model was used to determine factors causing yield gap among smallholder farmers in the study area. The findings showed that the yield potential (3000 kg/ha and 1000 kg/ha) for improved and traditional coffee varieties respectively has not yet been realized by farmers and there is a large gap between the average coffee yield (1141 kg/ha and 384 kg/ha) gained by smallholder farmers growing improved coffee varieties and farmer growing traditional coffee varieties respectively. The yield gap from smallholder farmers with improved coffee varieties was 2000 kg/ha and 646 kg/ha from traditional coffee varieties. The main factors causing coffee yield gap were lack of access to extension services (p < 0.000), plant population (0.007), low use of fertilizer (p < 0.002), coffee diseases (p < 0.008). To minimize coffee yield gap in Tanzania promotion of the use of improved coffee varieties, fertilizer and agro-inputs is important.
Obstacles to the transition to adulthood of people with severe to profound intellectual disability and potential solutions: Perspectives of professionals in one region of Quebec

ABSTRACT Background Planning the transition to adulthood of youth with severe to profound intellectual disability (ID) requires professionals from different institutions to work together. However, there are few studies in the literature that focus on professionals involved in this transition. Method This study documented factors impacting the transition to adulthood of youth with severe to profound ID and potential solutions from the perspective of professionals from different sectors involved in transition planning, using individual interviews. Results The absence of clear markers to guide professionals, lack of system navigator and recognition of rehabilitation potential of individuals with severe to profound ID were some of the obstacles experienced by professionals. They felt helpless facing the distress of families. Conclusion Knowledge of the factors that, from the professionals’ perspective, impact this transition could help to foster intersectoral collaboration between the many professionals involved and guide future initiatives to develop relevant and realistic solutions.
Key points for validating CE methods, particularly in pharmaceutical analysis

This installment of CE Currents looks at the key features for validating methods of small-molecule analysis by capillary electrophoresis (CE) in pharmaceutical laboratories. Guest author Huguette Fabre and column editor Kevin Altria examine the different characteristics to be tested and outline specific aspects that should be considered for a CE method. They compare the similarities and differences of CE and liquid chromatography.
Investigating the joint effects of overload and underload on chronic fatigue and wellbeing

ABSTRACT Workers in safety critical and 24-hour operating environments face sustained exposure to many stressful situations, ranging from long periods of monotony and boredom, to sudden periods of intense time pressure. This study examines how the combination of overload and underload contributes to fatigue and wellbeing in 943 seafarers. Using latent moderated structural equation modelling, we found that underload showed a stronger association with chronic fatigue and impaired wellbeing, compared to overload. An interaction between overload and underload was also significantly related to psychological wellbeing, with increasing levels of overload weakening the negative relationship between underload and psychological wellbeing. Our research highlights that underload, despite previously not receiving much attention, is an important area of concern. Our findings also underscore the importance of unpacking the joint effects of concurrent job demands, and to consider how certain job demands may help to reduce the negative effects caused by other demands. Where current and future jobs may be subject to a reduction in demands (e.g. automation), it is important to consider how underload may impact worker fatigue and wellbeing.
Predictors of Drug Abuse Relapse for Iranian Addicted Women: An Application of Social Cognitive Theory

Objectives: Substance abuse prevalence has risen over the past decade among women, and accordingly, sex-specific barriers impede women’s access and participation in treatment programs, while the chief issue in providing treatment programs for women with substance abuse is the high relapse rate seen in the subjects. With all these in mind, the present study was conducted with the objective of recognizing the sociocognitive factors that concern the relapse of substance abuse in women. Methods: Two hundred women subjects under treatment in outpatient addiction treatment and rehabilitation centers in Kurdistan province in 2019 participated in this descriptive study. Data were obtained by means of a questionnaire that included demographic questions, history of substance use, and structures of social cognitive theory. Data were analyzed by SPSS software version 21 that further used logistic regression, χ2, and independent t tests. Results: The average age of the respondents was estimated 37.75±10.49. The relapse rate amounted to 80% among the participants. Logistic regression test analysis designated that the structures of situational perception, social support, and self-efficacy act as the factors that predict substance abuse relapses in women (R=0.42; P<0.05). Conclusions: Social cognitive theory is considered a valid theoretical method for deciphering the relation observed between substance abuse relapse predictors in women. Therapists’ consciousness on gaining social support and strengthening self-efficacy in the subjects may serve to improve the aftermaths of substance abuse treatment programs in women.
Dynamic feedbacks among tree functional traits, termite populations and deadwood turnover

Changes in the composition of plant functional traits may affect ecosystem processes through influencing trophic interactions. Bottom‐up control by plant species through food availability to animals may vary with time. However, such dynamics and their consequences for deadwood turnover are poorly known for detrital food webs. We introduce a dynamic conceptual model of the feedback of tree functional traits, (deadwood‐feeding) termite populations and deadwood decomposition. We hypothesized that tree functional diversity (in terms of a wood resource economic spectrum [WES]) supports the sustenance of termite populations via complementary food supplied through time, as deadwood varies in traits both initially across species and because of different decomposition rates. Simultaneously, driven by this temporal dynamics of food quality, the consumption of deadwood by termites should hypothetically sustain deadwood turnover in a functionally diverse forest over time. We tested our hypothesis through an 18‐month termite‐exclusion decomposition experiment by incubating coarse (i.e. 5 cm diameter) deadwood of 34 woody species in two subtropical forests in East China. One site still sustained a healthy population of pangolins as the keystone termite predator, whereas another had lost its pangolins due to hunting and illegal wildlife trade. The results supported our hypothesis: in the first 12 months, termites amplified the positive linear relationship between % wood mass loss and initial wood quality (WES). In contrast, between 12 and 18 months, termite‐mediated consumption, and associated wood mass loss, showed a humpback relation with the initial WES. This shift in termite preference of deadwood species along the WES reflects complementary food availability to termites through time. Synthesis. Our findings imply that tree functional composition, with variation in deadwood quality through decomposition time, can help to sustain termite populations and thereby forest carbon turnover. Future studies need to test whether and how our conceptual model may apply to other detrital systems and food webs. In general, food web research would benefit from a stronger focus on temporal patterns for better understanding the interactions of basal resource functional traits and consumers on ecosystem functions.
Surface Brightening in Eastern and Central China Since the Implementation of the Clean Air Action in 2013: Causes and Implications

Surface brightening has been observed in China since 2005. However, it remains unclear whether the brightening has accelerated recently in response to the strictest ever air pollution control policies since 2013. By combining intensive surface and satellite observations, we find an unprecedented rapid increasing trend in surface solar radiation (SSR) of 0.70–1.16 W m−2 yr−1 over the eastern and central China for 2014–2019. Using a novel method to identify the relative contributions of aerosol and cloud radiative effects to the SSR trends, we find that the strongly declining aerosol radiative effect due to the strict air pollution controls is the main cause of the upward SSR trends; cloud variations should not be the main reason. Distinction exists in seasonal trends of SSR, with decreasing trends in winter and increasing trends in other seasons. Air pollution controls play an important role in regulating SSR, which has valuable implications for photovoltaic power generation.
Beyond conceptual understanding of barriers to national adaptation policy: A comparative analysis of South Korea and the UK

Despite progress with national adaptation policies, the adaptation deficit is growing. Barriers to adaptation are a key reason for the adaptation deficit. Past research on barriers only offers a conceptual understanding of the barriers, with limited insight into real adaptation processes. Common causality, interrelationships and dynamics of the barriers remain under-researched. Examining the cases of South Korea and the UK, this research aims to improve our understanding of the common barriers to national adaptation policy. Drawing from semi-structured interviews and documentary material, we identify 54 common factors in the two countries (17 barriers, 17 origins, 20 influences), and eight key barriers: conflicts between government departments, frequent rotating of civil servants, lack of political will, unclear range of participants in national adaptation policy, low priority of adaptation, uncertainty about the effectiveness of adaptation policy, differences between adaptation and election timelines, and lack of understanding of adaptation. We explain the origins and links between factors and the common causal mechanisms of barriers to national adaptation policy, as well as their influences by mapping them. Based on the mapping, we argue that there are barriers that are easier to address than others, and that there is a need to focus on them to reduce the adaptation deficit effectively. We conclude by discussing the policy implications of our findings.
Gang rule: Understanding and Countering Criminal Governance

Gangs govern millions worldwide. Why rule? and how do they respond to states? Many argue that criminal rule provides protection when states do not, and that increasing state services could crowd gangs out. We began by interviewing leaders from 30 criminal groups in Medellín. The conventional view overlooks gangs’ indirect incentives to rule: governing keeps police out and fosters civilian loyalty, protecting other business lines. We present a model of duopolistic competition with returns to loyalty and show under what conditions exogenous changes to state protection causes gangs to change governance levels. We run the first gang-level field experiment, intensifying city governance in select neighborhoods for two years. We see no decrease in gang rule. We also examine a quasi-experiment. New borders in Medellín created discontinuities in access to government services for 30 years. Gangs responded to greater state rule by governing more. We propose alternatives for countering criminal governance.
Outcome of Instrumental Oxygen Therapy in COVID-19: Survivors Versus Non-survivors in Bangladeshi Cohort

Background and objectives: Mortality of critically ill COVID-19 patients in ICU are high around the globe. There are variable reports on the outcome of invasive and non-invasive ventilation, change of oxygen saturation, and clinical characteristics in different countries and hospital set-ups. This study aimed to observe the demographic and clinical characteristics of critical COVID-19 cases, the trend of SpO2 in 10-days, and the mortality outcome of oxygen therapy in a tertiary level hospital in Bangladesh. Methods: In this retrospective study, data obtained from 99 patients admitted in ICU with COVID-19 was confirmed by RT-PCR of the nasopharyngeal swab. The 720-bed Holy Family Red Crescent Medical College Hospital (HFRCMCH), Dhaka, Bangladesh with a 9-bed ICU facility designated as "COVID-dedicated" from May17 to September 9, 2020. Ninety-nine patients were selected for the study, divided into two groups. 39 of them were non-survivors, whereas 60 included in the survivors group. Demographic data, correlation with age groups, clinical symptoms, instrumental oxygen therapy, and mortality were collected from hospital records. Appropriate statistical analysis was done using SPSS version 26.0. Results: Out of 99 patients admitted in ICU with COVID-19, 72 were male and 27 were female. The mean age of the patients was 61.08 years. Most of the ICU patients were in the 60-69 years of age group and the highest mortality rates (35.89%) were observed in this age range. The presenting symptoms of the patients were shortness of breath (85.85%) was the most common symptom followed by fever (66.66%), cough (32.32%), lethargy (12.12%), and others (7.77%). The mean SpO2 of their 10-days ICU stay was also variable between the two groups. A gradual increase of mean SpO2 was observed in the survivors' group. Whereas, the mean SpO2 level of non-survivor had ups and downs from 92% to 83% on day-10, along with the lowest level of mean SpO2 (77%) was on the 7th day. Conclusions: With the constrain of the healthcare support system and limited ICU facilities in a low-middle income country like Bangladesh, the mortality outcome and instrumental oxygen therapy to fight the ARDS caused by COVID-19 is far challenging. The present study clearly showed the highest mortality in patients who required mechanical ventilation, whereas, almost 75% of patients survived with high flow nasal cannula (HFNC). Therefore, the experience advocates the necessity of HFNC at the earliest possible time to avoid invasive ventilation in COVID-19 patients admitted in ICU.
Application of Exact and Multi-Heuristic Approaches to a Sustainable Closed Loop Supply Chain Network Design

Closed-loop supply chains (CLSC) are gaining popularity due to their efficiency in addressing economic, environmental, and social concerns. An important point to ponder in the distribution of CLSC is that imperfect refrigeration and bad road conditions may result in product non-conformance during the transit and thus such products are to be returned to the supply node. This may hinder the level of customer satisfaction. This paper presents a sustainable closed-loop supply chain framework coupled with cross-docking subject to product non-conformance. A cost model is proposed to investigate the economic and environmental aspects of such systems. The transportation cost is analyzed in terms of total carbon emissions. A set of metaheuristics are administered to solve the model and a novel lower bound is proposed to relax the complexity of the proposed model. The results of different size problems are compared with the branch and bound approach and the proposed lower bound. The results indicate that the proposed research framework, mathematical model, and heuristic schemes can aid the decision-makers in a closed-loop supply chain context.