Miracle-dz/UniFAR-FTUs huggingface dataset:
Improving ab initio molecular dynamics of liquid water

Water is arguably the most important liquid on the earth, yet the physics behind many water properties is still poorly understood. Being able to describe on the fly breaking and formation of chemical bonds, cooperative polarization effects, proton transfer, etc., ab initio molecular dynamics (AIMD) within Kohn-Sham density functional theory (DFT) is an ideal theoretical tool for investigating liquid water structure. To treat water from first-principle quantum mechanical theory, one needs both a good description of the potential energy surface for the nuclei and a quantum mechanical treatment of nuclear dynamics. The nuclear potential energy surface is derived from the quantum mechanical ground-state of the electrons following the Born-Oppenheimer adiabatic approximation of nuclei and electron dynamics. In this thesis we focus on the improved description of the nuclear potential energy surface that can be achieved by more accurate functional approximations. So far water simulations have used the generalized gradient approximation (GGA). This approximation is affected by the so-called self-interaction error that causes an excessive delocalization of the protons in hydrogen bonds (H-bonds). Moreover, it neglects the non-local correlations responsible for van der Waals (vdW) interactions. These interactions are weaker than Hbonds, but a number of recent papers and the work discussed in this thesis show that vdW interactions play a sizeable role in the water structure. We adopt the hybrid functional approximation which mixes a fraction of exact exchange into the GGA functional to mitigate the spurious self-interaction error, leading to a better description of H-bond and vibrational properties. In addition, we adopt a non-local functional approximation that accounts for vdW interactions, which are crucial to describe correctly the structure
Meaningful change or ‘more of the same’: the voluntary recruitment code in men’s professional football coaching in England

ABSTRACT This article offers an original empirical and theoretically grounded examination of the English Football League’s (EFL) Voluntary Recruitment Code (VRC): a positive action intervention designed to establish inclusive practices of coach recruitment and increase the representation of minoritised coaches in first team coaching operations at men’s professional football clubs in England. In doing so, it draws on semi-structured interviews with Chief Executive Officers (CEOs) at clubs (n = 5), football stakeholder representatives (n = 14) and minoritised coaches (n = 26) to ascertain their perceptions, experiences, and reflections in relation to three inter-connected areas of focus. Firstly, the operational and attitudinal implementation of the VRC at clubs. Secondly, the effectiveness of the VRC in engendering its intended operational and representational impacts at clubs. Thirdly, critical reflections as to the ways in which the VRC might be reformulated and reimplemented to stimulate the conditions through which equality of opportunities, experiences, and outcomes for minoritised coaches might be realised. Finally, the article will conclude from a Critical Race Theory (CRT) perspective that racial equality measures of this kind should be strongly interventionist and transformational in their policy intentions and ideological scope, and seek to challenge and disrupt dominant liberal discourses of meritocracy, race-neutrality, colour-blindness, and the normativity of Whiteness in professional football coaching contexts. In doing so, the article calls on the EFL to work consultatively with member clubs, football stakeholders, and minoritised coaches to develop a holistic legislative and pedagogical approach to tackling racialised inequities in football coaching, which incorporate strongly regulated and reformatory positive actions.
Suboptimal reduced control of unknown nonlinear singularly perturbed systems via reinforcement learning

In this paper, a suboptimal reduced control method is proposed for a class of nonlinear singularly perturbed systems (SPSs) with unknown dynamics. By using singular perturbation theory, the original system is reduced to a reduced system, by which a policy iterative method is proposed to solve the corresponding reduced Hamilton–Jacobi–Bellman (HJB) equation with convergence guaranteed. A reinforcement learning (RL) algorithm is proposed to implement the policy iterative method without using any knowledge of the system dynamics. In the RL algorithm, the unmeasurable state of the virtual reduced system is reconstructed by the slow state measurements of the original system, the controller and cost function are approximated by actor‐critic neural networks (NNs) and the method of weighted residuals is utilized to update the NN weights. The influence introduced by state reconstruction error and NN function approximation on the convergence, suboptimality of the reduced controller and stability of the closed‐loop SPSs are rigorously analyzed. Finally, the effectiveness of our proposed method is illustrated by examples.
Recent development of polyimides: Synthesis, processing, and application in gas separation

High-performance polymers have been concomitant with advanced technology for half a century. With the advancement of synthetic chemistry, the recent development of high-performance polymers has provided superior properties and enabled wide applications. This article reviews recent research progress in aromatic high-performance polymers. Particularly, we focus on the synthesis and processing of polyimides, as well as the application in gas separation membranes. We begin with a brief introduction to highlight important history and physiochemical characteristics of polyimides. Then, we review the various synthesis methods, followed by recent advances for improving processability. Finally, we evaluate the use of high-performance polymers in gas separation membranes with focus given to the key issues of plasticization and aging. Overall, the information presented herein provides an up-to-date overview of high-performance polymers, polyimides particularly, and serves as a guide for further research involving the applications in membrane technologies.
Anthropomorphic Prosthetic Hand Inspired by Efficient Swing Mechanics for Sports Activities

Swinging-generating high impact by maximizing the speed of motion-is essential in sports activities. However, designing prosthetic hands suitable for swinging is still a challenge. Herein, in this article, we propose a swing-dedicated prosthetic hand that adopts the anatomical features of humans for an efficient swing. Our design, inspired by the joint arthrokinematics and tendon routing of fingers, enables a diagonal power “squeeze” grip robust to impact while increasing the reach of the clubhead. The swing speed is further increased by radio/ulnar deviation of the wrist and its nonlinear stiffness change achieved by the passive clutch mechanism. We evaluated our prosthetic hand through golf and found that it sustained high impact with diagonal grip, and clubhead speed increased by 19% at 90 r/min, with the radio/ulnar deviation nonlinearly correlated with arm angle. Our prosthetic hand design will contribute to improving amputees’ quality of life by allowing them to participate in sports activities.
Restoring for the climate: a review of coastal wetland restoration research in the last 30 years

Wetlands provide significant ecosystem services yet are ranked among some of the most imperiled habitats. To maximize prioritization of these habitats a better understanding of the full range of ecosystem functions is needed, starting with an examination of how coastal wetlands have been portrayed in restoration literature to date. This study consists of a literature review and the use of automated topic analyses aimed at (1) summarizing the current research related to coastal wetland restoration, (2) identifying the key fields of research, and (3) identifying research efforts connecting restoration and climate adaptation strategies (e.g. blue carbon). Of the 702 papers sourced for this analysis, most studies were conducted in North America and Europe. An increase in articles considering wetland restoration was found from 1985 to October 2020, with 40% of the research published just in the last triennia (2018–2020). Topic division highlights the emergence of studies related to management under climate change (e.g. sea level rise, adaptive management) and to carbon sequestration as separate fields of research from classical ecological studies. This reveals the need to ensure that classical ecological research is not neglected by work relating to climate strategies, which depend upon an accurate understanding of ecological processes.
Visible light promoted photocatalytic water oxidation: proton and electron collection via a reversible redox dye mediator

Visible light promoted photocatalytic water oxidations were conducted using a homogenous cobalt complex as a catalyst that was absorbed onto a silica gel substrate. The porous SiO2 contained Ru(bpy)32+ as a light harvester and the redox quinone analogue DCPIP as a reversible electron mediator as a step towards utilization of protons and electrons liberated in water oxidations for solar fuels.
Effect of By-Products from Selected Fruits and Vegetables on Gluten-Free Dough Rheology and Bread Properties

The aim of the study was to investigate the effect of using various by-products (orange and apple pomace, tomato peel, pepper peel, prickly pear peel, and prickly pear seed peel) on the dough rheology and properties of gluten-free bread. The by-products were incorporated into a gluten-free bread formulation based on corn and chickpea flours (2/1 w/w). Different levels of each by-product (0, 2.5, 5, and 7.5% in the basic replacement) were tested. Wheat bread and gluten-free bread without the addition of by-products were used as controls. The results indicated that the by-products increased the maximum dough height, the total CO2 production, and CO2 retention coefficient compared to unenriched gluten-free dough. The highest K-value consistency coefficient was observed for the dough enriched with the prickly pear peel. The addition of by-products significantly improved (p < 0.0001) the specific volume of gluten-free bread, with values increasing from 1.48 to 2.50 cm3/g. The hierarchical cluster analysis and the constellation plot showed four groups: the wheat bread group, the second group containing the gluten-free control bread, the group with bread enriched by pomace, and the group with bread enriched with peels, exhibit the same effect on gluten-free bread and the peels exhibit the same effect on gluten-free bread.
Influence of Topology on the Free Energy and Metric Properties of an Ideal Ring Polymer Confined in a Slit

Using off-lattice Monte Carlo simulation, we investigate the effects of topological constraints on the free energy and metric properties of an unknotted ring polymer without exclude volume interactions confined in a slit with width d, as well as the effect of confinement on the probability of forming an unknot in a freely jointed ring. Because of the topological constraints, the polymer size of an unknotted ring is shown to behave differently from that of a freely jointed ring: the in-plane radius of gyration Rg∥ increases with increasing confinement. However, the free energy of an unknotted ring follows the same scaling law as a freely jointed ring for strong confinement. This abnormal phenomenon is explained on the basis of the fact that the length of subchains inside the confinement blobs is smaller than the topological blob size, i.e., the characteristic length below which topological constraints become unimportant. As in the bulk, the probability of forming an unknot decreases exponentially with the .
Prediction of the Atmospheric Dustiness over the Black Sea Region Using the WRF-Chem Model

To make a reliable forecast for the level of dust, many external factors such as the wind energy and the soil content in the moisture must be considered. The numerical prediction of the Black sea region’s content of dust is the focus of this study, and for this purpose, the WRF-Chem model is used. The investigation is based on the statistics of the prediction coincidence and the actual result extracted from the data of the backward trajectories of AERONET and aerosol stratification maps in the atmosphere constructed with the help of the CALIPSO satellite. A comprehensive set of data was collected, and a comparative analysis of the results was carried out using machine learning techniques. The investigation identified 89% hits in the prediction of dust events, which is a very satisfactory result.
OCBIL theory: a new science for old ecosystems

This paper is an introduction to the special issue of the Biological Journal of the Linnean Society entitled OCBIL theory: a new science for old ecosystems. Firstly, we elaborate on the origins and development of OCBIL theory, which argues that landscape age, climatic buffering and soil fertility are key environmental dimensions shaping ecological and evolutionary processes across different scales. We then consider the 21 contributions made in this special issue in terms of cutting edge advances in the Southern Hemisphere that test, explore and apply aspects of OCBIL theory at the end of its first decade of formal publication. More attempts at refutation are urged, as untested aspects remain controversial. Lastly, a concluding discussion is offered on promising new lines of enquiry to develop the theory further and ensure its global application to pressing conservation issues facing biological and cultural diversity. Although OCBILs are absent or rare in much of the postglacial and periglacial Northern Hemisphere, we demonstrate, in south-west Europe and North America, starting with California, that they are likely to be found, thus extending the implications and applications of OCBIL theory in new directions. We also propose that, in many ways, Noongar Aboriginal cosmology from south-west Australia has developed sophisticated insights about ancient uplands that are precursors to key ideas in OCBIL theory.
Mitochondrial DNA diversity of the alpine newt (Ichthyosaura alpestris) in the Carpathian Basin: evidence for multiple cryptic lineages associated with Pleistocene refugia

The phylogeography and molecular taxonomy of the Alpine newt, Ichthyosaura alpestris, has been intensively studied in the past. However, previous studies did not include a comprehensive sampling from the Carpathian Basin, possibly a key region in the evolution of the species. We used a 1251 bp long fragment of the mitochondrial genome to infer the species’ evolutionary history in central-eastern Europe by assigning isolated Carpathian Basin populations from 6 regions to previously defined mtDNA lineages. We also revised the morphology-based intraspecific taxonomy of the species in the light of new genetic data. Alpine newt populations from the Carpathian Basin represented two different mitochondrial lineages. The Mátra, Bükk and Zemplén Mts populations can be assigned to the Western lineage of the nominotypical subspecies. Bakony and Őrség populations showed high haplotype diversity and formed a separate clade within the Western lineage, suggesting that the Carpathian Basin might have provided cryptic refugia for Alpine newt populations in their cold-continental forest-steppe landscapes during the younger Pleistocene. Newts from Apuseni Mts were related to the Eastern lineage but formed a distinct clade within this lineage. Considering the morphological and genetic differentiation of the Bakony and Őrség populations, consistent with a long independent evolutionary history, we propose these populations be referred to as Ichthyosaura alpestris bakonyiensis (Dely, 1964). We provide a redescription of this poorly known subspecies.
The effects of compound treatment of Aspergillus oryzae and fibrolytic enzyme on in vitro degradation, gas production and fermentative profile of maize silage and sugarcane silage

Abstract The present study was conducted to evaluate the effect of a live culture of Aspergillus oryzae (A; CCT4359) and fibrolytic enzyme (E; Fibrozyme Alltech Inc.) on fibre digestibility by a gas production bioassay and in vitro degradation of maize silage and sugarcane silage. A completely randomized design trial was performed to evaluate: A doses (0, 20, 60 and 100 mg/l), E doses (0, 160, 320 and 480 mg/l) and roughage source (R; maize and sugarcane silage) in a 4 × 4 × 2 factorial arrangement. The inclusion of increasing doses of A and E increased dry matter and neutral detergent fibre in vitro digestibility linearly, but for E this effect occurred only in maize silage. There was a linear increase in the potential for gas production at the highest dose of A only in sugarcane silage, with no effect on lag time (L). Increasing doses of E increased the volume of gases produced linearly, and a trend of linear reduction of L, regardless of the roughage. There was a linear reduction in ammonia-nitrogen concentration in response to increasing doses of A and E, and an increase in acetic acid concentration at the highest dose of A, regardless of roughage. The additives had no synergistic effect on gas production and digestibility, but were efficient in altering the fermentative pattern, demonstrating the potential to increase fibre degradation.
The Effect of Physical Activity on Spirometry and Fractional Exhaled Nitric Oxide in Adolescents—Longitudinal Study

Highly intense and chronic physical activity may cause an inflammatory process in the airways. The inflammatory process in the respiratory system can be measured either by the spirometry test and exhaled nitric oxide. The aim of this study was to assess the effect of different levels of physical activity on fractional exhaled nitric oxide (FeNO) and spirometry parameters. Fifty healthy students (volunteers) who were participating in physical activity classes (low level of physical activity) and attending sports training (high and medium level of physical activity) completed two indoor exercise training two to three weeks apart. FeNO was measured twice, at baseline and after 45–60 min of exercise followed by spirometry. There was no significant difference in FeNO values and spirometry parameters between the groups with different physical activity. However, students with the highest level of physical activity presented a higher and significant variance of FeNO levels in comparison to students with lower physical activity. Healthy young adults (professional sportspersons) have a higher internal variability of FeNO. That suggests the initial ongoing inflammatory process in the airways. Any level of physical activity does not affect spirometry parameters before and after training in young healthy adults.
BUSINESS DEVELOPMENT STRATEGY USING SWOT ANALYSIS METHOD IN CULINARY INDUSTRY

Abstract: The culinary industry is increasingly growing in Indonesia. Data from the Indonesian Creative Economy Agency in 2016 shows that the culinary sub-sector contributes 41.4 % of the total contribution of the creative economy with a total value of IDR 922 trillion. This amount is the highest compared to the other 16 sub-sectors. This article presents a study on a merchant of modern contemporary food that has managed to sell 400 kg per month. The research objective is to provide the results of an assessment based on a SWOT (Strength Weakness Opportunity Analysis) to maintain and improve sales performance. The expected research contribution is a business strategy for small and medium enterprises (SME) in enhancing a sustainable business.
Lung cancer Prediction and Classification based on Correlation Selection method Using Machine Learning Techniques

Lung cancer is one of the leading causes of mortality in every country, affecting both men and women. Lung cancer has a low prognosis, resulting in a high death rate. The computing sector is fully automating it, and the medical industry is also automating itself with the aid of image recognition and data analytics. This paper endeavors to inspect accuracy ratio of three classifiers which is Support Vector Machine (SVM), K-Nearest Neighbor (KNN)and, Convolutional Neural Network (CNN) that classify lung cancer in early stage so that many lives can be saving. Basically, the informational indexes utilized as a part of this examination are taken from UCI datasets for patients affected by lung cancer. The principle point of this paper is to the execution investigation of the classification algorithms accuracy by WEKA Tool. The experimental results show that SVM gives the best result with 95.56%, then CNN with CNN 92.11% and KNN with 88.40%.
The Musings of ‘Evil Bastards’: Perspectives from Social Casino Game Professionals

Technology has blurred the lines between gambling and gaming. While the convergence can be witnessed on many different levels, social casino games on social networking sites and mobile apps illustrate just one example. Much of what we currently know about social casino games focuses on player behaviour, with little understanding about this genre from the perspective of social game professionals. This paper aims to fill the gap in our understanding of social casino games through interviews with the professionals who design them. In-depth interviews were conducted with 14 professionals from the social casino games industry. Interviews were analyzed using thematic analysis. Findings illustrate tensions that exist between the two fields of gambling and gaming; however, both are trying to separate themselves from the stigmatized ‘dirty secret’ that is gambling. Further, as a result of social casino games residing, for the most part, in an unregulated ‘grey area,’ findings illustrate the ethical struggle felt by social casino game professionals. This convergence has significant consequences, not only for players, but for game developers, designers, and researchers, and highlights the importance of game designer education.
The Connotations of Pet Expressions in Jordanian Spoken Arabic

The primary objective of this study is to examine the connotation of pet expressions when used to describe people in Jordanian Spoken Arabic (JSA), that is, the wide array of negative and positive associations that pet expressions bring with them. When defining animals,al-mu‘jamal-wasi:tt and al-mu‘jamal-jami‘ define most of the animal expressions along with their connotations. The present study investigates the connotations of pets in Jordanian Spoken Arabic. To this end, the researchers distributed an open ended questionnaire to the subjects that could provide rich qualitative data. This, in turn, will give the researchers an opportunity to gain insight in the subjects’ opinions on the connotation of pets in JSA. The questionnaire consisted of (11) Jordanian spoken Arabic sentences. Each sentence included a pet expression which is used in JSA. After collecting the questionnaire the researchers tested the connotations of pet expressions in JSA against the connotation of pet expression in al-mu‘jamal-wasi:tt and al-mu‘jam al-jami‘ . The findings of the study suggest that in some cases the connotation changed from positive in the two lexicons to negative in JSA or vice versa. In others, the connotation remained the same but changed from a connotation to another.