Miracle-dz/UniFAR-FTUs huggingface dataset:
Theoretical and experimental vibrational property of 1,3,4,6-tetramethylpiperazine-2,5-dione

ABSTRACT 1,3,4,6-tetramethylpiperazine-2,5-dione was synthesized, and the crystal structure was characterized by single-crystal X-ray diffraction method, vibrational spectral measurements were obtained by Fourier transform infrared spectroscopy and Fourier transform Raman spectroscopy. The measurements agree well with the calculated geometrical structure and harmonic vibrational wavenumbers (usingab initio and density functional theory Becke’s three parameters hybrid method with the Lee, Yang, and Parr non-local functions methods with 6-311G and 6-311G** basis sets).
Study Conformational Dynamics of Intrinsically Disordered Proteins by Single‐Molecule Spectroscopy

Intrinsically disordered proteins (IDPs) are proteins which lack a well-defined three- dimensional structure. The abundance and functional significance of IDPs has been recognized only recently. Due to their properties, IDPs play an important role in cellular functions. They serve as flexible inter-protein linkers, and participate in molecular recognition, molecular assembly, cellular signaling and regulation, or protein modification. Thus, genetically encoded alterations of IDPs are involved in many diseases, such as cancer, cardiovascular disease, amyloidosis, or neurodegeneration. Therefore the study and characterization of the conformational dynamics of IDPs are important to better understand the underlying mechanisms which lead to various pathologies. FG repeats, rich in phenylalanine (F) and glycine (G), are one particular type of IDPs. FG repeats are located in the central channel of the nuclear pore complex (NPC), and they control the molecular transport between the nucleus and the cytoplasm. The way how FG repeats form or/and function as highly selective barriers in NPCs is not clear. In this thesis, the conformational dynamics of one FG repeats, Nsp1, is investigated by photo-induced electron-transfer fluorescence correlation spectroscopy (PET-FCS) and molecular dynamics simulation (MD simulation). Combination of PET-FCS and MD simulation offers a more comprehensive understanding of the relationship between functional mechanism and conformational dynamics of IDPs. The results from PET-FCS measurements indicate that the N-terminus of Nsp1 tends to be more flexible than the C-terminus. Furthermore, short Nsp1 fragments (up to 50 amino acids) at low concentration (100 μM) do not tend to aggregate under physiological condition. These data indicate that the interaction between short FG repeats is not strong enough to solely generate the barrier. Interaction between long FG repeats or between many different kinds of FG repeats may also make a distinct contribution to the highly selective barrier of the NPC. To support MD simulations, hydrodynamic radii of various IDPs, FG repeats, GS repeats, Prothymosin alpha, and Integrase were measured by dual-focus fluorescence correlation spectroscopy (2fFCS). The data showed that the conformations obtained by the force field CHARMM 22* and a charm-modified TIP3P water model agrees best with the experimental data. These results are important for further force field developments of MD simulation for IDPs in the future.
Development of an Electrochemical Biosensor for the Rapid Detection of Saxitoxin Based on Air Stable Lipid Films with Incorporated Anti-STX Using Graphene Electrodes

A miniaturized potentiometric saxitoxin sensor on graphene nanosheets with incorporated lipid films and Anti-STX, the natural saxitoxin receptor, immobilized on the stabilized lipid films is described in the present paper. An adequate selectivity for detection over a wide range of toxin concentrations, fast response time of ca. 5–20 min, and detection limit of 1 nM have been achieved. The proposed sensor is easy to construct and exhibits good reproducibility, reusability, selectivity, long shelf life and high sensitivity of ca. 60 mV/decade of toxin concentration. The method was implemented and evaluated in lake water and shellfish samples. This novel ultrathin film technology is currently adapted to the rapid detection of other toxins that could be used in bioterrorism.
Experiencing default nudges: autonomy, manipulation, and choice-satisfaction as judged by people themselves

Criticisms of nudging suggest that nudges infringe on decision makers’ autonomy. Yet, little empirical research has explored whether people who are subjected to nudges agree. In three between-group experiments (N = 2083), we subject participants to contrasting choice architectures and measure experiences of autonomy, choice-satisfaction, perceived threat to freedom of choice, and objection to the choice architecture. Participants who received a prosocial opt-out default nudge made more prosocial choices but did not report lower autonomy or choice satisfaction than participants in opt-in default or active-choice conditions. This was the case even when the presence of the nudge was disclosed, and when monetary choice stakes were introduced. With monetary choice stakes, participants perceived the threat to freedom of choice as slightly higher in the nudge condition than in the other conditions, but objection to the choice architecture did not differ between the conditions. Taken together, our results suggest that default nudges are less manipulative and autonomy-infringing than sometimes feared. We recommend that policymakers include measures of choice experiences when testing out new interventions.
Entrepreneurial opportunity decisions under uncertainty: Recognizing the complementing role of personality traits and cognitive skills

Purpose: The aim of this paper focuses on advancing the entrepreneurial literature by enhancing the understanding of the connections between personal behavior and cognitive skills in decision making under uncertainty. Methodology: The method of this research has been adapted the framework used by Garrett and Holland (2015), who developed propositions from the conceptual narratives of how environmental uncertainty and complexity differentially affect the motivations and cognition of independent entrepreneurs and corporate entrepreneurs to engage in entrepreneurial action. Findings: The findings of this research provide a conceptual basis for a broader perspective on behaviors and cognitions that motivate or hinder entrepreneurial actions while at the same time, positioning the entrepreneur’s decision at the core of decision theory. Implications for theory and practice: Theoretically, this research contributes to a holistic view of opportunity decisions. It redirects the traditional analyses path of entrepreneurial decisions discussed distinctively from the personal behavior or cognition paradigm, which does not provide a complete view into the larger entrepreneurial decisions under uncertainty. Practically, our argument provides further insight into the black box of entrepreneurial opportunity decisions under uncertainty and thus highlights the need for a broader perspective for the entrepreneur, especially in the early stage of venture formation, where some cognitions and required personal attributes are needed in consonance for entrepreneurial action. Originality and value: Entrepreneurship research on decision making under uncertainty has mainly focused on the effect of uncertainty on entrepreneurial actions, while an attempt at the individual level, particularly, from the cognitive framework seeks to explain why actions differ. Scholarly efforts have also been made on what informs entrepreneurial actions from the perspective of the entrepreneur’s personal attributes. However, no integrated approach is offered in the literature to study how cognitive skills and personality traits complement each other.
Elastic Wave Modeling With High-Order Temporal and Spatial Accuracies by a Selectively Modified and Linearly Optimized Staggered-Grid Finite-Difference Scheme

High-order staggered-grid finite-difference (SFD) schemes are preferred in elastic wave simulation for geophysical problems because they decrease the accumulation of error from grid dispersion. However, most SFD approaches reach high-order spatial but limited temporal accuracy. To tackle the issue, we develop a novel temporal and spatial high-accuracy elastic SFD scheme by selectively modifying the spatial operators of the original SFD stencil. This modification has three main advantages. First, it facilitates the design of a new SFD stencil with temporal and spatial accuracies to arbitrary even-order by a Taylor-series expansion method. Second, it helps boost the accuracy further by implementing a linear optimization method. Third, the new selectively modified SFD (SMSFD) stencil needs fewer float-point operations (FPOs) than the existing temporal high-order SFD stencil. We compare our new SMSFD scheme with spatial high-order and temporal–spatial high-order SFD schemes and show that our new elastic SMSFD scheme possesses better accuracy and stability and requires fewer FPOs than these methods.
SOLVABILITY OF INCLUSIONS INVOLVING PERTURBATIONS OF NONLINEAR M-ACCRETIVE OPERATORS IN BANACH SPACES By ATHANASSIOS

Various mapping results are given involving perturbations of accretive operators in a Banach space $X$ . The inclusions studied are mainly of the form $Tx+Cx\ni p$ , $(*)$ where $T:X\supset D(T)\rightarrow 2^{X}$ is m-accretive and $C:\overline{D(T)}\rightarrow X$ is compact. It is shown that recent results of Yang and Morales can be improved without using the concept of a generalized topological degree. A Leray-Schauder boundary condition is also considered for the sum $T+C$ , and various results of of Morales involving $(*)$ with $C=0$ are extended.
Methodized depiction of design of experiment for parameters optimization in synthesis of poly(Nvinylcaprolactam) thermoresponsive polymers

Recently, common research on stimuli-responsive polymers comprising thermoresponsive polymers has been widely investigated. In this research study, the synthesis process parameters of poly(Nvinylcaprolactam) (PNVCL) a thermoresponsive polymer, has been engaged for optimization as an attempt. The response surface methodology (RSM), has been employed in the identification of the elevated factors affecting on PNVCL production conversion (%) yield. Four independent process variables including monomer concentration, initiator concentration, polymerization temperature and time were studied. Various polymerization combination factors consist of a set of experiment runs were discussed using the Box–Behnken approach in Minitab 16. The study efficiently established the procedure and recompenses of RSM, for the estimation of process response. The optimum value for the most significant (temperature and time) variables for maximum PNVCL conversion (%) yield were obtained to be ∼80 °C and 92.5 min, respectively. Monomer and initiator concentrations were hardly effective on the (%) yield.
Methylene blue adsorption from aqueous solution by functionalized perlites: an experimental and computational chemistry study

In this study, 3-aminopropyltrimethoxy-silane (3-APTMS) and 3-mercaptopropyltrimethoxy-silane (3-MPTMS) were used to functionalize perlite in order to increase the adsorption capacity of methylene blue (MB). These materials were characterized by X-ray diffraction, X-ray fluorescence, Fourier transform infrared spectroscopy, scanning electron microscopy, and thermal (thermogravimetry/ differential thermal analysis) analyzes. The performance of perlite and functionalized derivatives was tested by adsorption of MB in a batch system under a variable pH (2–11) and initial MB concentration (10–60 mg L–1). Nonlinear and linear Langmuir, Freundlich, Dubinin–Radushkevich (D–R), and Sips adsorption equations were applied to define equilibrium isotherms. The maximum dye sorption was found to be at a pH of 11.0 (96.44% for PA, 96.51% for PAPTMS, and 96.73% for PMPTMS). The adsorption capacity for the dye was found to be 4.9445, 5.2014, and 5.3112 mg g–1 for PA, PAPTMS, and PMPTMS, respectively, at 298 K. The adsorption kinetics was best described by the pseudosecond-order model. The obtained results confirm that amino and mercapto functional groups have positive effects on the adsorption of methylene blue by the adsorbents used in this work. Quantum chemical analysis supported better adsorption of methylene blue dye on amine and mercapto-functionalized perlite surfaces than the unmodified surface and the most suitable site for MB adsorption was suggested by Fukui function analysis.
INFLUENCE OF Ca2+, Mg2+ AND Fe3+ ON THE ACTIVITY OF AMYLASES AND PROTEASES DURING AEROBIC GRANULATION

The article presents the results of studies on amylase and protease activity in different fractions of extracellular polymeric substances of granular sludge. The research showed that most of the enzymes are stored in the fraction of tightly-bound extracellular polymers and in pellets. The activity of enzymes is influenced by the presence of divalent and trivalent cations. The highest protease activity of 4 mol x min was observed in the presence of Ca and the lowest of 0.5 mol x min in the presence of Fe. Protease activity in the system without cation addition was almost two times lower than in the all-cation-fed system. The highest activity of extracellular enzymes was observed at day 7 of granulation. The maximum value of amylase activity was 30 μmolmaltose x gstarch x min. The presence of Ca is crucial for the processes of cell adhesion. Ca plays a role in the regulation of proteolytic enzyme activity and thus on the growth rate of granules. The study also showed a change in enzyme activity during a single cycle of operation in the granular sludge sequencing batch reactor. The highest enzyme activity was observed at the end of the
Effects of Real Exchange Rate on Trade Balance in Cote d’Ivoire: Evidence from Threshold Nonlinear ARDL Model

The objective of this paper is to shed new light on the nonlinear relationship between real exchange rate changes and trade balance in Cote d’Ivoire. In examining this issue, previous studies have relied on the nonlinear autoregressive distributed lag model developed by Shin et al. (2014) where real exchange rate is decomposed into partial sum of positive and negative changes. They fail to examine the response of the trade balance to extreme changes in the real exchange rate. In order to investigate possible sign and size-dependence in the response of the trade balance to exchange rate, this study uses multiple threshold nonlinear ARDL modeling. The approach is implemented using annual data covering the period 1975-2017. The results reveal that the effects of changes in real exchange rate are asymmetric in both time horizons. More specifically, real exchange rate appreciations deteriorate the trade balance while real depreciations improve it. Further, the effect of large depreciations is higher when compared with large appreciations.
Physiological characterization in varieties of the genus Schizolobium under water deficit

— The genus Schizolobium has a species divided into two varieties: Paricá belonging to the Amazon forest and Guapuruvu belonging to the Atlantic Forest, both of importance for ecology and forestry due to the quality of the wood. As they are values-adding varieties, information on the physiological mechanisms that regulate the metabolism of plants in a particular environment becomes important to establish their level of adaptation. Thus, the aim was to analyze the possible physiological and biometric differences between the two varieties regarding the tolerance to drought when submitted to the water deficit. The work was developed in nursery, in the experimental field of the State University of Bahia. The design was completely randomized – CRD with 2 treatments and 200 replicates. Statistical analyzes were performed by software R (R CORE TEAM, 2017). The results showed that the growth analysis through the physiological indexes was efficient to identify differences in the initial growth of Schizolobium plants and the physiological characteristics of gas exchanges were negatively affected by water stress in both varieties during the days of stress.
Use of the fractal dimension for porosity modification in aluminum foams manufactured using space holder particles

The effect of space holder particles (SHP) fractal distribution on the porosity of aluminum foams manufactured by infiltration is studied in the present work. Physical models were used to estimate aluminum foam porosity, simulating SHP distribution for bimodal mixtures with different particle sizes and relative quantities. Results of these models were compared with mathematical models and the results obtained for experimental aluminum foams manufactured using a 332 Al-alloy base material and NaCl grains as SHP. Experimental foam structural characterization was carried out using image analysis to obtain porosity, density, wall thickness and fractal dimension, while mechanical characterization focused on the compressive Young modulus. Results show that it was possible to manufacture foams with different fractal porosities and a wide variety of unit cells, reaching a maximum of ? 68%. It was also found that pore wall thicknesses significantly decreased with the increase in the fine particles fraction. Besides, all the models presented a peak with a maximum porosity, whose values increased and shifted to low fine particles fraction with the increase in the sizes ratio. This behavior was also observed for the experimental foams with low particle size ratio. Nevertheless, for higher size ratios porosity showed an irregular behavior attributed to the mixing process.
A Risk Prediction Model of Hard Landing Based on Random Forest Algorithm

Landing safety is a hot issue in civil aviation safety management. In order to fully mine the influence factors of hard landing in flight data and effectively predict the risk of hard landing, the random forest algorithm was introduced. Firstly, this paper qualitatively analyzed the influence factors of hard landing, and chose the features of the model based on the flight data. Secondly, this paper gives a quantitative analysis method of the importance of features based on Gini index. Finally, for the dataset of hard landing was class-imbalanced, the model was training based on SMOTE method. Then, the random forests classifier was built and verified by real flight data. The results showed that the recall rate of the model was 85.50%. The model can not only effectively prevent the occurrence of hard landing, but also provide a method reference for airlines to apply data mining to improve the ability of flight events management.
Highly active and stable interface derived from Pt supported on Ni/Fe layered double oxides for HCHO oxidation

The exploration of active interfaces has attracted wide attention, especially in the field of catalysis. In this work, Ni/Fe layered double oxide supported Pt nanoparticles (Pt/LDO(N)) were prepared using a hydrothermal and colloid-impregnation method. The Pt/LDO(N) catalyst exhibited remarkable long-term catalytic stability and activity for HCHO oxidation compared with Pt/Fe2O3 and Pt/NiO. The Pt species were well dispersed on the LDO support, and strongly interacted with Fe and Ni by forming an active Pt–Fe/Ni interface. O2 dissociation could happen at the active interface by creating coordinatively unsaturated iron sites, further providing adequate O−/O2− species to take part in HCHO oxidation. The in situ DRIFTS results indicated that the dioxymethylene and formate species were the main reaction intermediates, which could be further oxidized into CO2 and H2O through the involvement of active oxygen.
Specialists' Perception of the Harmful Consequences of Child-Abuse: A Phenomenological Study

Introduction: Child-abuse is one of the most common socio-psychological problems, and can contribute to the development of a set of intrapersonal, interpersonal, and peripheral harms in child and adolescent victims. This study aims at identifying the harmful consequences and harms of childabuse (child maltreatment) in child and adolescent victims from the perspective of specialists (counselors, psychologists, and social workers). Methods: This study was carried out using a qualitative and interpretive phenomenological approach. The research population included all specialists in the field of psychological and social health (counselors, psychologists, and social workers) in Isfahan and Tabriz Universities in 2018, who were experienced in research and treatment in child abuse. The participants were 9 specialists who were selected using purposive sampling. The data were collected through interviews with the participants. All the interviews were recorded and then transcribed line by line. The data extracted from the interviews were analyzed using the interpretive analysis approach proposed by Diekelmann, Allen, and Tanner. Results: The analysis of the data extracted from the interviews revealed five main themes (psychological, behavioral, interpersonal, family, and social harms) and 31 subthemes related to child-abuse harms and consequences from the perspective of the specialists. Conclusion: The insights from this study can be used to develop educational, preventive, and therapeutic programs aimed at reducing child abuse and its harmful effects.
What is the generalization of natural residual function for NCP

It is well known that the generalized Fischer-Burmeister is a natural extension of the popular Fischer-Burmeister function NCP-function, in which the 2-norm is replaced by general p-norm. As for another popular natural residual NCP-function, its generalization was unknown during the past three decades. In this short communication, we answer this long-standing open question. In particular, we propose the generalization of natural residual function for NCP, which possesses twice differentiability. This feature enables that many methods like Newton method can be employed directly for solving NCP. This is a new discovery to the literature and we believe that such generalized function can also be employed in many other contexts. Corresponding author. The author’s work is supported by Ministry of Science and Technology, Taiwan. E-mail: chko@isu.edu. tw E-mail: cantor0968@gmail.com
Head pose and eye gaze feature recognition based prediction of drivers’ maneuvers

The interactions between human, machine systems and environment have great significance for making the interactions and systems autonomous and intelligent. To improve the interaction between drivers and vehicles, a driver’s operation prediction framework based on learning method and fusion of multi-sensors information was proposed to get the prediction of potential maneuver. The conclusion gives that the proposed framework can predict driver’s maneuvers with a high precision of 90%.