Miracle-dz/UniFAR-FTUs huggingface dataset:
Force field for ZIF-8 flexible frameworks: atomistic simulation of adsorption, diffusion of pure gases as CH4, H2, CO2 and N2

A full set of flexible force field parameters for ZIF-8 is presented, based on the AMBER, UFF parameters and the partial charges computed by the density-derived electrostatic and chemical charge method (DDEC). The parameters for the 2-methyl imidazole (MeIM) ring are adopted from the AMBER force field, while the van der Waals (VDW) parameters for organic linkers and metal centers were determined by rescaling the UFF parameters as e = 0.635eUFF and σ = 1. 0σUFF to fit the CH4 adsorption isotherms obtained by Grand Canonical Monte Carlo (GCMC) simulations with the force field parameters to the experimental ones. The CH4 adsorption isotherms on four different structures of ZIF-8 at 298 K obtained by GCMC simulations are compared with the experimental data. The results show that the simulated CH4 adsorption isotherms on the ZIF-8 structure reported from the Cambridge Crystallographic Data Centre (CCDC) are closest to the ones on the ZIF-8 structure from the report of Moggach et al. To test our model, adsorption isotherms of CH4, H2, CO2 and N2 at different temperatures were computed using GCMC simulations, and the results were found to be in a good agreement with the experimental data. In the case of H2, the equilibrium configurations obtained by GCMC simulations were statistically analyzed with ad hoc code to get probability density distribution profiles. These profiles were transformed to visual slice images, which indicate that the preferential adsorption sites of H2 molecules in ZIF-8 are located close to the MeIM rings, where the host–guest VDW or electrostatic interactions are maximal, as revealed by the potential energy surfaces (PES). In addition, these force field parameters were confirmed to well reproduce the ZIF-8 structural properties including lattice constants, bond lengths and angles over a wide range of temperatures. The self-diffusivities at the specific loadings of adsorbed gases (CH4, H2 and CO2) in ZIF-8 were calculated by the mean squared displacement (MSD) method. It was found that our self-diffusivities of H2 are slightly higher than the ones in the literature, and our self-diffusivity of CO2 is as about three times as the one in the literature, due to the different partial charges and the effect of different force field parameters on framework shape and flexibility in our simulations.
Export performance, governance, and economic growth: evidence from Fiji - a small and vulnerable economy

Abstract This article analyses the nexus between exports, established indicators of governance, and economic growth in Fiji. It finds that exports and governance co-operate to promote economic growth. The interplay between these variables is also meaningful. The findings imply that Fiji needs to improve export productivity and quality of institutional governance to ensure persistent rates of economic growth. Other variables such as human capital, private investment, foreign aid, and policy environment are also growth-enhancing in this small and vulnerable economy.
Assessment of MR-ProADM and N-Terminal B-Type Natriuretic Peptide of Serum Levels in Patients with Heart Failure.

Background: Heart failure timely and effective diagnosis and treatment directly affects the prognosis of patients, so early diagnosis of heart failure treatment is very important. The current diagnosis of heart failure has yet to be further improved. To investigate the relationship between plasma levels of MR-ProADM and NT-proBNP in cardiac structure and function in patients with heart failure (HF) and the early detection of failure. Methods: Patients were recruited from the coronary care unit (CCU) of Al-Yarmouk Teaching Hospital and were admitted and verified as cases of HF by specialist cardiologists. Between the 1st of November 2017 and the 1st of April 2018; 48 patients (29 males and 19 females), were diagnosed to have HF and were included in the study. The total number of HF patients admitted to the CCU of the hospital during the study period was 100 patients but 52 patients were ruled out according to the exclusion criteria of the study such as Acute Myocardial Infarction, active myocarditis, Drug abuse or an alcohol drinker, renal failure . Apparently healthy subjects were recruited from the staff of Al-Mustanseryeah Medicine College. They comprised (40) subjects (30 males and 10 females). Each subject who was recruited in the control group has underwent a full history and physical examination with a recording of : age, gender, smoking, chronic diseases and medications. Any subject in control group in this study must be fasting for 8-14 hours at the time of drawing of blood specimen. Consent was taken from all subjects in the control group after being told about the aim of the study. The plasma MR-ProADM and NT-proBNP levels were compared between the two groups to observe the value of plasma MR-ProADM combined with NT-proBNP in the diagnosis of heart failure. Results: the levels of plasma MR-ProADM and NT-proBNP were significantly higher in patients with heart failure Compared with the healthy control group. The levels of plasma MR-ProADM and NT-proBNP increased significantly (P < 0.01). The area under the ROC curve for the combined detection of plasma MR-ProADM and NT-proBNP was greater than the area under the three alone tests. Conclusion: The combined detection of MR-ProADM and NT-proBNP has high sensitivity and specificity in the diagnosis of heart failure and can be used as a new detection mode.
Greenland surface air temperature changes from 1981 to 2019 and implications for ice‐sheet melt and mass‐balance change

We provide an updated analysis of instrumental Greenland monthly temperature data to 2019, focusing mainly on coastal stations but also analysing ice‐sheet records from Swiss Camp and Summit. Significant summer (winter) coastal warming of ~1.7 (4.4)°C occurred from 1991–2019, but since 2001 overall temperature trends are generally flat and insignificant due to a cooling pattern over the last 6–7 years. Inland and coastal stations show broadly similar temperature trends for summer. Greenland temperature changes are more strongly correlated with Greenland Blocking than with North Atlantic Oscillation changes. In quantifying the association between Greenland coastal temperatures and Greenland Ice Sheet (GrIS) mass‐balance changes, we show a stronger link of temperatures with total mass balance rather than surface mass balance. Based on Greenland coastal temperatures and modelled mass balance for the 1972–2018 period, each 1°C of summer warming corresponds to ~(91) 116 Gt·yr−1 of GrIS (surface) mass loss and a 26 Gt·yr−1 increase in solid ice discharge. Given an estimated 4.0–6.6°C of further Greenland summer warming according to the regional model MAR projections run under CMIP6 future climate projections (SSP5‐8.5 scenario), and assuming that ice‐dynamical losses and ice sheet topography stay similar to the recent past, linear extrapolation gives a corresponding GrIS global sea‐level rise (SLR) contribution of ~10.0–12.6 cm by 2100, compared with the 8–27 cm (mean 15 cm) “likely” model projection range reported by IPCC in 2019 (SPM.B1.2). However, our estimate represents a lower limit for future GrIS change since fixed dynamical mass losses and amplified melt arising from both melt‐albedo and melt‐elevation positive feedbacks are not taken into account here.
A new flavone from Lycopodium japonicum

A new flavone, lycopodone (1), together with other three known flavonoids tricin (2), tricetin 3',4',5'-OMe (3), 5,7,4'-trihydroxy-3'- methoxy flavone (4), were isolated from the fern Lycopodium japonicum. The structure of 1 was established on the basis of spectral measures. Compounds (1) and (2) showed moderate antitumor activity.
Ensino de Programação utilizando Computação Física: uma Revisão Sistemática da Literatura

Resumo: Esta pesquisa tem como objetivo discutir sobre a teoria, as aplicações e as principais estratégias didáticas para ensino de Programação utilizando recursos de Computação Física. Pesquisas sobre esse tema são recentes. No meio acadêmico, ainda há questões a serem discutidas sobre o alinhamento entre as atuais pesquisas. Essas questões podem causar má interpretação ou dúvidas ao se escolher ou adotar práticas sobre o tema. Nesta Revisão Sistemática da Literatura, foram avaliados 15 artigos, com o objetivo de apresentar uma visão crítica sobre as pesquisas mais recentes e suas aplicações.
Frequently used medicinal herbs and spices in weight management: a review

Background: Obesity rates have increased globally during the last half, and with it there has been increased interest in herbs and dietary supplements for weight management Objectives: The purpose of the present review is to examine evidence for the efficacy and safety of herbal preparations including cinnamon, capsaicin, black pepper, and curcumin, which are popularly used for weight reduction. Methods: A list of herbs and dietary supplements frequently used in weight management was developed by reviewing both scientific and popular literature. Included herbs/supplements were evaluated in terms of pre-clinical and clinical studies. Results: Included in the review were cinnamon, capsaicin, black pepper and curcumin. For all of the included herbs, proof of concept could be demonstrated. Few well-designed, adequately powered clinical trials were available but those that were suggested efficacy. Conclusions: While underlying metabolic/physiological mechanisms have been identified in pre-clinical studies, human studies of efficacy are sparse. An indication towards efficacy in humans exists for all of these products; however, treatment guidelines cannot be developed until better-quality randomized clinical trials can provide clear findings. Keywords: Cinnamon; Capsaicin; Black Pepper; Curcumin; Weight Management
Damping and cushioning characteristics of Polyjet 3D printed photopolymer with Kelvin model

This study extends previous research on the measurement of a 3D printed photopolymer’s quasi-static cushion properties, to include cushion and damping properties due to impact loading. In order to develop analytical packaging models of 3D printed materials, it is essential to know how energy induced by shipping and handling is dissipated through damping. Compared to the cushion curve, investigating how damping influences packaging design is relatively unfamiliar to the packaging practitioner. This study uses experimentally derived hysteresis loops, from platen impact and quasi-static compression tests, to estimate specific damping capacities for 3D printed photopolymer. This study found that the “sticky” rubber like 3D printed photopolymers, based on a repeating pattern of Kelvin cells, were able to dissipate close to 100% of the input energy in platen impact tests and still return to their original dimensions after impact. In addition, this study shows that the specific damping capacity of the 3D printed structure increases significantly with strain rate.
A comparative study of bubble formation characteristics in non-Newtonian and high-viscosity Newtonian fluids by a laser image technique

Abstract A laser image measurement system has been established to study the problem of dynamic bubble formation from a submerged orifice in two kinds of high-viscous fluids, namely Newtonian glycerol aqueous solution and non-Newtonian carboxymethylcellulose (CMC) aqueous solutions. The bubble generation process was measured accurately by means of He-Ne laser as light source using the beam expanding and light amplification technology. The whole formation process, including bubble expansion, stretching and detachment three stages, and the dynamic characteristics of each stage, were investigated experimentally by analyzing comparatively the evolution of the instantaneous shape, volume, surface area, and deformation rate in both fluids. The influences of solution mass concentration, gas chamber volume and orifice diameter on bubble detached volume were discussed respectively, and the results reveals that bubble begins to grow spherically due to the predominant role of surface tension, and then is elongated gradually owing to the increasing buoyancy force. Compared with Newtonian fluid, bubble formed in non-Newtonian fluid presents a slim shape as a result of the shear-thinning effect of CMC solution. Bubble detachment volume in both kinds of fluids increases with solution mass concentration and gas chamber volume, but declines with orifice inner diameter, respectively. Graphical Abstract
Cordyceps yinjiangensis, a new ant-pathogenic fungus

Ant-pathogenic fungi are mainly found in the Ophiocordycipitaceae, rarely in the Cordycipitaceae. During a survey of entomopathogenetic fungi from Southwest China, a new species, Cordyceps yinjiangensis, was isolated from the ponerine. It differs from other Cordyceps species by its ant host, shorter phialides, and smaller septate conidia formed in an imbricate chain. Phylogenetic analyses based on the combined datasets of (LSU+RPB2+TEF) and (ITS+TEF) confirmed that C. yinjiangensis is distinct from other species. The new species is formally described and illustrated, and compared to similar species.
Enzymatic Synthesis of Estolides from Castor Oil

Estolides are fatty acid polyesters with applications in both industry and consumer products. Recently, reports have emerged detailing lipase-catalyzed synthesis of estolides from free hydroxy fatty acids. In this paper, we describe a simple alternative enzymatic process, in which castor oil is directly converted to an estolide mixture by Candida antarctica lipase A (CALA) catalyzed transesterification. The reaction mixture is analyzed by NMR to determine the estolide number (EN) and MALDI MS to identify individual components, in addition to titration to determine the acid value (AV). Estolide trimers and tetramers (EN 2–3) were formed over 24 h in a system with 2:1 (v/v) castor oil–water. Further, utilizing different lipase specificities, addition of Thermomyces lanuginosus lipase (TLL), allowed the CALA product mixture to be cleaned up by hydrolyzing attached glycerol. In addition, a three-enzyme process is suggested, in which a simple alcohol is added and Candida antarctica lipase B (CALB) is used to esterify carboxylic acids to lower AV.
Progress in Mechanistic Understanding and Characterization Techniques of Li‐S Batteries

Rechargeable lithium‐sulfur batteries that operate at room temperature have attracted much research interest as next‐generation energy storage systems. Although tremendous advances have been made with Li‐S batteries, great challenges still exist in achieving high capacity, high loading, high coulombic efficiency, and long cycle life. These challenges arise from the system complexity, lack of mechanistic understanding of the redox reaction, and operational limitations of Li‐S cells. The focus here is on the recent gains in fundamental understanding of the Li‐S redox reaction mechanism based on the application of advanced characterization techniques. Research results that help with the understanding of the close relationship between cell design (including development of new and advanced electrode materials, electrolytes, separators, binders, and cell configurations), the Li‐S reaction mechanism, characterization methods, and Li‐S battery performance are discussed.
In-Memory Caching for Enhancing Subgraph Accessibility

Graphs have been utilized in various fields because of the development of social media and mobile devices. Various studies have also been conducted on caching techniques to reduce input and output costs when processing a large amount of graph data. In this paper, we propose a two-level caching scheme that considers the past usage pattern of subgraphs and graph connectivity, which are features of graph topology. The proposed caching is divided into a used cache and a prefetched cache to manage previously used subgraphs and subgraphs that will be used in the future. When the memory is full, a strategy that replaces a subgraph inside the memory with a new subgraph is needed. Subgraphs in the used cache are managed by a time-to-live (TTL) value, and subgraphs with a low TTL value are targeted for replacement. Subgraphs in the prefetched cache are managed by the queue structure. Thus, first-in subgraphs are targeted for replacement as a priority. When a cache hit occurs in the prefetched cache, the subgraphs are migrated and managed in the used cache. As a result of the performance evaluation, the proposed scheme takes into account subgraph usage patterns and graph connectivity, thus improving cache hit rates and data access speeds compared to conventional techniques. The proposed scheme can quickly process and analyze large graph queries in a computing environment with small memory. The proposed scheme can be used to speed up in-memory-based processing in applications where relationships between objects are complex, such as the Internet of Things and social networks.
Assessment of the causes of mortality among HIV patients admitted in Morogoro Regional Referral Hospital, Tanzania

Human immunodeficiency virus (HIV) affects immune system, thereby impairing the normal functions of immune system. Causes of mortality among HIV patients have become more diverse and deaths from AIDS-related diseases have continued to change over the years. This study aimed to assess causes of death among HIV patients admitted in Morogoro Regional Referral Hospital, Tanzania. A retrospective hospital-based study involving 164 HIV patients admitted in the medical wards of Morogoro Regional Referral Hospital from January to September, 2018. Information concerning the causes of death were accessed through the medical records and copies of death certificates. The results showed that out of the 164 HIV patients admitted in Morogoro Regional Referral Hospital from January to September, 2018, 98(59.76%) died due to Pneumocystis carinii pneumonia, 31(18.90%) died due to Cryptococcal meningitis, 26(15.85%) died due to tuberculosis, 04(2.44%) died due to toxoplasmosis, and 05(3.05%) died due to opportunistic diarrhea. This study has found that the leading cause of mortality among the HIV patients admitted in Morogoro Regional Referral Hospital from January to September, 2018 was P. carinii pneumonia followed by C. meningitis. Key words: HIV patients, retrospective, immune system, mortality.
Hepatic Artery Microvascular Anastomosis in Liver Transplantation: A Systematic Review of the Literature

Background The operating microscope is used in many centers for microvascular hepatic arterial reconstruction in living as well as deceased donor liver transplantation in adult and pediatric recipients. To date, a systematic review of the literature examining this topic is lacking. Methods This systematic review of the literature was conducted in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses. Three different electronic databases (PubMed, Embase OVID, and Cochrane CENTRAL) were queried. Results A total of 34 studies were included. The rate of hepatic artery thrombosis (HAT) in noncomparative studies (28) ranged from 0% to 10%, with 8 studies reporting patient deaths resulting from HAT. Within comparative studies, the rate of HAT in patients who underwent arterial reconstruction using the operating microscope ranged from 0% to 5.3%, whereas the rate of HAT in patients who underwent arterial reconstruction using loupe magnification ranged from 0% up to 28.6%, and 2 studies reported patient deaths resulting from HAT. Two comparative studies did not find statistically significant differences between the 2 groups. Conclusions Our comprehensive systematic review of the literature seems to suggest that overall, rates of HAT may be lower when the operating microscope is used for hepatic arterial reconstruction in liver transplantation. However, matched comparisons are lacking and surgical teams need to be mindful of the learning curve associated with the use of the operating microscope as compared with loupe magnification, as well as the logistical and time constraints associated with setup of the operating microscope.
Improving MOOC learning performance in China: An analysis of factors from the TAM and TPB

Recent years have seen a rapid development in the integration of information technology into China's higher education provision. Massive open online courses (MOOCs) have played a vital role in spreading and sharing educational content in China, but problems have been identified with sustaining the learning process, leading to low completion rates. This study integrates the technology acceptance model and the theory of planned behavior to build a theoretical model of the mechanism behind MOOC learning performance. Data were collected from an online questionnaire (N = 638) completed by participants in MOOCs offered by Anhui Agricultural University. Structural equation modeling was then used to analyze the participants' self‐reported MOOC learning experience and outcomes and verify the hypothesized path to improving MOOC learning performance. The results indicate that perceived usefulness, learning attitudes, subjective norms, perceived behavioral control, and learning behavior had significant effects on learning performance, while perceived ease of use was not a significant factor.
MPEG-5 Part 1: Essential Video Coding

The Motion Picture Experts Group (MPEG) standardization group has produced a large number of standards for video compression over the last three decades. Traditionally, the MPEG standards have either focused on highest available compression efficiency [e.g., MPEG-2, advanced video coding (AVC), and high-efficiency video coding (HEVC)] or a desire to produce a royalty-free standard [e.g., Internet video coding (IVC) and web video coding (WebVC)]. In January 2019, MPEG embarked on a new standardization project that can be seen as a hybrid of the two: MPEG-5 part 1 and essential video coding (EVC) [International Organization for Standardization/International Electrotechnical Commission (ISO/IEC) 23094-1]. The EVC standard was developed with a royalty-free baseline profile at its base and a royalty bearing main profile that provides excellent compression performance. The main profile adds, on top of the baseline profile, 21 different coding tools that each can be individually turned off and, when necessary, replaced by a corresponding baseline profile tool. This structure makes it easy to fall back to a smaller set of tools in the future, if, for example, licensing complications occur around a specific tool, without breaking compatibility with already deployed decoders .
Multi-national and Multi-language License Plate Detection using Convolutional Neural Networks

Many real-life machine and computer vision applications are focusing on object detection and recognition. In recent years, deep learning-based approaches gained increasing interest due to their high accuracy levels. License Plate (LP) detection and classification have been studied extensively over the last decades. However, more accurate and language-independent approaches are still required. This paper presents a new approach to detect LPs and recognize their country, language, and layout. Furthermore, a new LP dataset for both multi-national and multi-language detection, with either one-line or two-line layouts is presented. The YOLOv2 detector with ResNet feature extraction core was utilized for LP detection, and a new low complexity convolutional neural network architecture was proposed to classify LPs. Results show that the proposed approach achieves an average detection precision of 99.57%, whereas the country, language, and layout classification accuracy is 99.33%.