Miracle-dz/UniFAR-FTUs huggingface dataset:
Lattice Energies from Hydration Enthalpies: Some acid-base and Structural Considerations

In the present work, using reference values for the hydration enthalpies for a series of mono, di, tri and tetra cations, as well as reference values for the lattice energies of a series of nono, di, tri and tetrahalides, it is shown that reliable lattice energies for such halides can be calculated by UPOT = (ΔHhyd+ + ΔHhyd-), by UPOT = (ΔHhyd+ + 2ΔHhyd-), by UPOT = (ΔHhyd+ + 3ΔHhyd-) or by UPOT = (ΔHhyd+ + 4ΔHhyd-) for mono, di, tri and tetrahalides, respectively. Linearized improved versions of such simply equations, parametrized in order to take into account factors such as dilution and entropic contributions, were also obtained. Lattice energies for a series of halides and other salts are calculated by using the obtained empirical equations, providing results in very good agreement with literature reference values. Furthermore, a series of empirical equations were derived, relating several acid-base parameters with lattice energy. It is shown that the cation and anion volumes (obtained by X-ray data), are very closely related with the cation and anion absolute hardness, that is, are very closely relates with the frontier (HOMO and LUMO) orbitals energies.
Agency autonomy, public service motivation, and organizational performance

ABSTRACT While agency theory predicts mixed impacts of agency autonomy on organizational performance conditioned by result-based controls, stewardship theory predicts positive effects. This study contrasts the two views by introducing public service motivation (PSM) to this debate. As the PSM increases, the employees move closer to the ideal type of stewards, and thus agency autonomy should have a larger impact on organizational performance. Using the 2005 and 2010 Merit Principles Surveys, the empirical tests support this proposition. This study bridges the literature on agency autonomy and PSM by highlighting interactions between organizational structures and employee motivations in shaping organizational performance.
Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene

Fundamental limits to the computation using silicon-based devices stimulate other emerging and viable alternatives. Manipulation of the electrical and optical properties with the ultrafast and intense electric fields offers one of such alternatives. Here, we study the interaction of high-intensity pulsed femtosecond laser of various intensities and carrier frequencies with a monolayer phosphorene using the real-time real-space time-dependent density functional theory. The nonlinear induced currents are entirely reversible but are phase-shifted compared to low-intensity lights within the period of incident laser. We observe optical Kerr effect associating the changes in the number of free charge carriers with the change in the refractive index of the material, which subsequently characterizes the material’s ability of dielectric switching. The transient changes in refractive index are reversible up to a certain threshold, suggesting that the properties can be switched on the timescale of an optical period,.
Characterization of flow recirculation zones in complex terrain using multi-lidar measurements

Abstract. Because flow recirculation can generate significant amounts of turbulence, it can impact the success of wind energy projects. This study uses unique Doppler lidar observations to quantify occurrences of flow recirculation on lee sides of ridges. An extensive dataset of observations of flow over complex terrain is available from the Perdigão-2017 field campaign over a period of three months. The campaign site was selected because of the unique terrain feature of two nearly parallel ridges with a valley-to-ridge-top height difference of about 200 m and a ridge-to-ridge distance of 1.4 km. Six scanning Doppler lidars probed the flow field in several vertical planes orthogonal to the ridges using range-height-indicator scans. With this lidar setup, we achieved vertical scans of the recirculation zone at three positions along two parallel ridges. We construct a method to identify flow recirculation zones in the scans, as well as define characteristics of these zones. According to our data analysis, flow recirculation, with reverse flow wind speeds greater than 0.5 m s−1, occurs over 50 % of the time when the wind direction is perpendicular to the direction of the ridges. Atmospheric conditions, such as atmospheric stability and wind speed, affect the occurrence of flow recirculation. Flow recirculation occurs more frequently during periods with wind speeds above 8 m s−1. Recirculation within the valley affects the mean wind and turbulence fields at turbine heights on the downwind ridge in magnitudes significant for wind resource assessment.
Risk Aversion, Intertemporal Substitution and Consumption: the CARA-LQ Problem

This paper employs the recursive utility approach, based on quadratic felicity functions and constant absolute risk aversion, to distinguish between risk aversion and intertemporal substitution. Stochastic dynamic programming yields closed-loop linear decision rules for the CARA-LQ problem. Certainty equivalence no longer holds, but instead the decision maker plays a min-max strategy against nature. When applied to a life cycle consumption problem, one finds a rationale for precautionary saving and a larger sensitivity of changes in consumption to income innovations. It is also shown that consumers with Ricardian rationality can display a Keynesian propensity to consume out of a current tax cut.
AERODYNAMIC SHAPE OPTIMIZATION OF THE MEXICO WIND TURBINE BLADE USING THE CONTINUOUS ADJOINT METHOD

This paper presents the aerodynamic shape optimization of the MEXICO wind turbine (WT) blade, targeting the maximization of the axial moment and, hence, of the produced power. The optimization is conducted using the OpenFOAM-based continuous adjoint solver named adjointOptimisationF oam , developed and made publicly available by the group of authors. This implements and solves the adjoint to the Navier-Stokes system of equations, coupled with the differentiation of the Spalart-Allmaras turbulence model. Herein, this was extended to include the adjoint to the ﬂow equations which are solved for the absolute velocity in the relative reference frame. Challenges in the convergence of the adjoint equations, mostly attributed to ﬂow unsteadiness causing marginal convergence of the steady ﬂow solver, are treated by additionally implementing the Recursive Projection Method (RPM). Assessment of the adjoint sensitivities with ﬁnite differences in a similar 2D case is also included. Then, the ﬂow solution for the MEXICO WT case is compared with the outcome of another CFD solvers and experimental data, prior to the application of the expanded optimization software to maximize the axial moment of the WT. The blade and the displacement of the surrounding grid nodes are parameterized using a volumetric B-Splines morphing box. The optimization designed a blade bended in the axial direction axial moment, having a higher by 10.8%.
The burden of subclinical cardiovascular disease in children and young adults with chronic kidney disease and on dialysis

Abstract Background Cardiovascular disease (CVD) is a common cause of morbidity and mortality even in young people with chronic kidney disease (CKD). We examined structural and functional CV changes in patients ˂30 years of age with CKD Stages 4 and 5 and on dialysis. Methods A total of 79 children and 21 young adults underwent cardiac computed tomography for coronary artery calcification (CAC), ultrasound for carotid intima-media thickness (cIMT), carotid–femoral pulse wave velocity (cfPWV) and echocardiography. Differences in structural (CAC, cIMT z-score, left ventricular mass index) and functional (carotid distensibility z-score and cfPWV z-score) measures were examined between CKD Stages 4 and 5 and dialysis patients. Results Overall, the cIMT z-score was elevated [median 2.17 (interquartile range 1.14–2.86)] and 10 (10%) had CAC. A total of 16/23 (69.5%) patients with CKD Stages 4 and 5 and 68/77 (88.3%) on dialysis had at least one structural or functional CV abnormality. There was no difference in the prevalence of structural abnormalities in CKD or dialysis cohorts, but functional abnormalities were more prevalent in patients on dialysis (P < 0.05). The presence of more than one structural abnormality was associated with a 4.5-fold increased odds of more than one functional abnormality (95% confidence interval 1.3–16.6; P < 0.05). Patients with structural and functional abnormalities [cIMT z-score >2 standard deviation (SD) or distensibility <−2 SD) had less carotid dilatation (lumen:wall cross-sectional area ratio) compared with those with normal cIMT and distensibility. Conclusions There is a high burden of subclinical CVD in young CKD patients, with a greater prevalence of functional abnormalities in dialysis compared with CKD patients. Longitudinal studies are required to test these hypothesis-generating data and define the trajectory of CV changes in CKD.
Influence of particle size on UV-VIS and NIR spectra of aqueous extracts of plants from Lamiaceae family

The Lamiaceae family plants are recognized as rich sources of phytochemicals with important antioxidant traits. Furthermore, the epidemiological studies have shown that consummation of herbal food, rich in antioxidants, has favorable impact on human health. The aim of this study was to determine the influence of particle size on the recorded UV-VIS and NIR spectra of thyme (Thymus serpyllum L.), sage (Salvia officinalis), mint (Mentha piperita L.) and lemon balm (Melissa officinalis) water extracts. Water extracts were prepared with seven different particle sizes of the dried plants (<100 μm, 100 μm, 250 μm, 355 μm, 500 μm, 800 μm and 1000 μm) in an oil/water bath at T = 80°C for t = 90 min and rpm = 500 min-1. Continuous UV-VIS and NIR spectra of each extract were recorded. To determine the differences and the similarities between the extracts, the recorded UV-VIS and NIR spectral data was analyzed by the Principal Component Analysis (PCA) and Partial Least Squares (PLS) models using the Unscrambler X software, version 10.5 (CAMO Software, Norway). PCA analysis revealed good separation of the extracts based on their particle sizes. In order to determine whether spectral data and particle size show any kind of correlation, PLS modelling was conducted. The obtained PLS models revealed that a strong linear correlation exists between particle size and absorbance data of both, UV-VIS and NIR spectra for all analyzed plant extracts. The determination coefficients for model validation were as follows: R2=0.511 for thyme ; R2= 0.939 for sage ; R2=0.830 for mint and R2= 0.828 for lemon balm. These results confirm that the particle size influences the extraction process and the recorded spectral data of the extracts. The results also confirm the suitability of PCA and PLS analysis for correlation determination among a large data set such as spectral data.
PHYTOCHEMICAL ACTIVITIES OF CONOCARPUS ERECTUS: AN OVERVIEW

Mangroves speak to regions of high organic profitability and it is a locale wealthy in bioactive substances utilized in medication invention. Conocarpus erectus has placed in the family Combretaceae, in one of the two species of Conocarpus genus and ordinarily exists in tropical and subtropical regions of the world, right through West Indies, America and Africa. The fundamental goal of this audit was to draw attention to the applicable reported information distributed about its phytochemistry, therapeutic potential, botanical aspects as well as traditional uses of Conocarpus erectus. C. erectus is an evergreen tree with 20cm in diameter and 6m tall with scattering crown. This plant was selected because of its huge medicinal importance. The extract of Conocarpus erectus (leaves, shoot, bark & fruit) parts shows high antibacterial, antioxidant and hepta-protective activities due to phenolic content. It contains phenol such as tannin and flavinoid as major component. Tannin has high antibacterial activity than other compound. C. erectus is notable for its folkloristic curative potential.
Gender Diaspora and International Women's Movements

This chapter outlines the psychological or affective characterizations of diaspora in relation to gender. The chapter provides a brief literature review in gender studies and diaspora, including the concept of intersectionality. The chapter discusses the #MeToo movement in terms of women feeling like strangers in their own homes (or homelands) as well as from a traditional diasporic definition features ethnographical research in the form of interviews with Middle Eastern women who inhabit the Muslim diaspora in the United States. The interviews are used to highlight real-world experiences of diaspora and the affective impact of diaspora politics, and the building of diasporic networks.
Near-infrared light-responsive, diselenide containing core-cross-linked micelles prepared by the Diels–Alder click reaction for photocontrollable drug release application

Near-infrared (NIR) light possesses great advantages for light-responsive controlled drug release, such as deep tissue penetration and a less detrimental effect on healthy tissues. In this paper, we report a facile and efficient preparation of a NIR-triggered micelle system for a drug vehicle. The system consists of NIR-sensitive indocyanine green (ICG) and anticancer drug, doxorubicin (DOX) which are simultaneously encapsulated in core-cross-linked (CCL) micelles formed by the Diels–Alder click reaction between poly(ethylene oxide)-b-poly(furfuryl methacrylate) (PEO-b-PFMA) and a novel diselenide-containing bismaleimide cross-linker. Under NIR (808 nm) irradiation, ICG generates reactive oxygen species which can cleave diselenide bonds in the core of CCL micelles. This response to NIR irradiation allows the rapid release of DOX from the de-cross-linked micelles, leading to significantly enhanced apoptosis in HepG2 cells as evidenced by a cytotoxicity test and confocal laser scanning microscopy.
Highly Emissive AIEgens with Multiple Functions: Facile Synthesis, Chromism, Specific Lipid Droplet Imaging, Apoptosis Monitoring, and In Vivo Imaging

The development of new luminescent materials has allowed us to gain new knowledge and opened a new opportunity for scientific achievement and social development. In this work, luminogens, namely, (4-pyridinyl)-phenyldiphenylamine (TPAP) and 3-diphenylamino-6-(2-pyridinyl)phenyldiphenylboron (TPAP-BB), were synthesized in satisfactory yields through convenient synthetic routes and their properties were systematically investigated. These luminogens exhibited a moderate fluorescence quantum yield in tetrahydrofuran (14.6% for TPAP and 49.0% for TPAP-BB), whereas their values in thin films were much higher (69.4% and 88.4%), demonstrating a phenomenon of aggregation-induced emission (AIE). Moreover, TPAP-BB not only exhibited piezo-chromism (its emission color could be tuned repeatedly by grinding–heating cycle because of the transformation between crystalline and amorphous phases) but also showed on–off light emission process by repeatedly fuming with acid and ammonia vapor. Furthermore, TPAP-BB exhibited im.
Learning to Train CNNs on Faulty ReRAM-based Manycore Accelerators

The growing popularity of convolutional neural networks (CNNs) has led to the search for efficient computational platforms to accelerate CNN training. Resistive random-access memory (ReRAM)-based manycore architectures offer a promising alternative to commonly used GPU-based platforms for training CNNs. However, due to the immature fabrication process and limited write endurance, ReRAMs suffer from different types of faults. This makes training of CNNs challenging as weights are misrepresented when they are mapped to faulty ReRAM cells. This results in unstable training, leading to unacceptably low accuracy for the trained model. Due to the distributed nature of the mapping of the individual bits of a weight to different ReRAM cells, faulty weights often lead to exploding gradients. This in turn introduces a positive feedback in the training loop, resulting in extremely large and unstable weights. In this paper, we propose a lightweight and reliable CNN training methodology using weight clipping to prevent this phenomenon and enable training even in the presence of many faults. Weight clipping prevents large weights from destabilizing CNN training and provides the backpropagation algorithm with the opportunity to compensate for the weights mapped to faulty cells. The proposed methodology achieves near-GPU accuracy without introducing significant area or performance overheads. Experimental evaluation indicates that weight clipping enables the successful training of CNNs in the presence of faults, while also reducing training time by 4 X on average compared to a conventional GPU platform. Moreover, we also demonstrate that weight clipping outperforms a recently proposed error correction code (ECC)-based method when training is carried out using faulty ReRAMs.
3D Instantaneous Reconstruction of Turbulent Industrial Flames Using Computed Tomography of Chemiluminescence (CTC)

Computed Tomography of Chemiluminescence (CTC) was used to reconstruct the instantaneous three-dimensional (3D) chemiluminescence field of a high-power industrial flame, which was made optically accessible, for the first time. The reconstruction used 24 projections that were measured simultaneously, in one plane and equiangularly spaced within a total fan angle of 172.5°. The 3D results were examined by plotting both vertical and horizontal slices, revealing highly wrinkled structures with good clarity. The results presented are one of a series of experimental demonstrations of CTC applications to turbulent gaseous flames. The work reveals the potential to use any kind of luminescence measurement, such as emission from heated particles in coal-fired flames, for analysis of the flame shape directly in 3D.
Supplementary material to "Occurrence and growth of sub-50 nm aerosol particles in the Amazonian boundary layer"

Abstract. New particle formation (NPF), referring to the nucleation of molecular clusters and their subsequent growth into the cloud condensation nuclei (CCN) size range, is a globally significant and climate-relevant source of atmospheric aerosols. Classical NPF exhibiting continuous growth from a few nanometers to the Aitken mode around 60–70 nm is widely observed in the planetary boundary layer (PBL) around the world, but not in central Amazonia. Here, classical NPF events are rarely observed in the PBL, but instead, NPF begins in the upper troposphere (UT), followed by downdraft injection of sub-50 nm (CN< 50) particles into the PBL and their subsequent growth. Central aspects of our understanding of these processes in the Amazon have remained enigmatic, however. Based on more than six years of aerosol and meteorological data from the Amazon Tall Tower Observatory (ATTO, Feb 2014 to Sep 2020), we analyzed the diurnal and seasonal patterns as well as meteorological conditions during 254 of such Amazonian growth events on 217 event days, which show a sudden occurrence of particles between 10 and 50 nm in the PBL, followed by their growth to CCN sizes. The occurrence of events was significantly higher during the wet season, with 88 % of all events from January to June, than during the dry season, with 12 % from July to December, probably due to differences in the condensation sink (CS), atmospheric aerosol load, and meteorological conditions. Across all events, a median growth rate (GR) of 5.2 nm h−1 and a median CS of 0.0011 s−1 were observed. The growth events were more frequent during the daytime (74 %) and showed higher GR (5.9 nm h−1) compared to nighttime events (4.0 nm h−1), emphasizing the role of photochemistry and PBL evolution in particle growth. About 70 % of the events showed a negative anomaly of the equivalent potential temperature (∆θ'e) – as a marker for downdrafts – and a low satellite brightness temperature (Tir) – as a marker for deep convective clouds – in good agreement with particle injection from the UT in the course of strong convective activity. About 30 % of the events, however, occurred in the absence of deep convection, partly under clear sky conditions, and with a positive ∆θ'e anomaly. Therefore, these events do not appear to be related to downdraft injection and suggest the existence of other currently unknown sources of the sub-50 nm particles.
The behavior of oxidized copper during the sulphide Cu ore flotation in KGHM Polska Miedź S.A.

The work included a synthetic review of the occurrence of oxidized Cu minerals in the concentrators belonging to KGHM Polska Miedź S.A. and problems occurring in the flotation of oxidized Cu ores. The course of flotation of oxidized copper in concentrators A, B and C was examined on the basis of archival results and specialized sampling campaigns. It was found that the content of oxidized copper in the flotation tailings ranges from 0.015-0.05%, and in the concentrate from 0.23 to 0.72%. The share of oxidized copper is highest in the case of flotation tailings and ranges from 10.7 to 25.7%. Cuox’s share is only a few percent in concentrates. Analyzing the average annual balance samples, the Cuoxt contents were clearly higher for all concentrators than for the sampling campaign samples, which, as indicated, is caused by the long storage time of the analytical samples. Evaluations of revenues from Cuox recovery were made and a further directions of research on the recovery of oxidized copper from flotation tailings were proposed.
Introductory Chapter: Plasma Chemistry for Better CO2 Conversion

The aim of this book is to cover recent advances in the field of plasma chemistry and, in particular, to explore the role of low-temperature discharges for efficient greenhouse gas conversion, synthesis of valuable chemicals, potential fuel production, and storage. Low-temperature plasmas produced by electric discharges represent unique non-equilibrium state of matter where electrons possess much higher temperatures than neutrals and ions. This distinctive feature opens new possibilities for production of highly reactive species in a chemically rich environment close to the room temperature in the wide range of gas pressure, which may vary from mTorr range to a fraction of atmosphere. Moreover, the discharge conditions far from thermodynamic equilibrium may further intensify the “traditional” chemical processes, which normally happen without plasma. Low-temperature discharges are deeply related to a large number of important technologies with extraordinary societal and environmental benefits. For example, since the second half of the nineteenth century, low-temperature plasma has been used to improve the microelectronics industry [1]. Indeed, these discharges are able to provide ion fluxes that are responsible for surface modifications by sputtering, etching, activation, and deposition, which are of a critical importance for the development of any micro device. Other domains in which low-temperature plasmas play an important role involve light sources [2], lasers [3], sterilization of biological samples [4], etc. All of these technologies make important contributions to the development of the modern society.