Miracle-dz/UniFAR-FTUs huggingface dataset:
Real time kinetics and thermochemistry of the uptake of HCl, HBr and HI on water ice in the temperature range 190 to 210 K

The real time kinetics of adsorption and desorption of HCl on ice have been studied in a very low pressure reactor (Knudsen cell). We used two complementary techniques, namely pulsed valve or transient supersaturation and steady state experiments. The kinetics of adsorption, following a first order rate law, has been found to depend on the number of HCl molecules in a pulse for transient supersaturation and on the HCl partial pressure or flow rate in steady state experiments. The uptake coefficient γ ranges from 0.34 to 0.22 in the temperature range 190 to 210 K for dry adsorption leading to a quasi-liquid state of HCl on ice and from 0.31 to 0.13 for adsorption leading to a liquid solution of HCl. In both cases a negative temperature dependence for uptake of HCl on ice of −1.8±0.5 and −3.1±0.5 kcal/mol has been observed. In addition, the fraction of HCl that could be retrieved by desorption after dosage with HCl depended strongly on the thermodynamic state of the HCl/ice substrate as well as on the temperature and varied in the range from 10 to 80%. We determined the rate of irreversible surface-to-bulk loss, with a limiting rate of 1.0·1013 molecule s−1 cm−2 at 200 K. In addition, we studied the kinetics of adsorption of HBr and HI on ice resulting in γ values similar to HCl. However, ice in the range 190 to 210 K did not support any measurable vapor pressure of both HBr and HI after adsorption of up to several formal monolayers in contrast to HCl.
Multi-label Classification of Electrocardiogram With Modified Residual Networks

In this study, an end-to-end deep residual neural network with one dimensional convolution is presented to identify the 12-lead ECGs for the PhysioNet/Computing in Cardiology Challenge 2020 with different durations and sampling frequency. Firstly, a split attention block that enables attention across feature-map groups is introduced to the modified residual networks based on one dimensional convolutional neural network. Secondly, referring to the improved residual network (iResNet), the modified network architecture for residual learning based on stages is present to provide a better path for information to propagate through network's layers. Moreover, an improved projection shortcut that reduces the information loss is proposed in our proposed modified residual network. Finally, fine-tune is adopted through pre-trained model, which avoids training the network from scratch and virtually expands the dataset and enhances the generalization performance. Our ensemble of five models trained on different data folds is further validated on the PhysioNet challenge hidden test, achieving a score of 0.208 on the full test data, but is not ranked due to omissions in the submission (team name: SpaceOn Flattop). Results suggest that the proposed method achieves competitive performance in the multi-label ECGs classification.
Algorithmic Fairness, Institutional Logics, and Social Choice

Fairness, in machine learning research, is often conceived as an exercise in constrained optimization, based on a predeﬁned fairness metric. We argue that this abstract model of algorithmic fairness is a poor match for the real world, in which applications are likely to be embedded within a larger context involving multiple classes of stakeholders as well as multiple social and technical systems. We may expect multiple, competing claims around fairness coming from various stakeholders, especially in applications oriented towards social good. We propose computational social choice as a promising framework for the integration of multiple perspectives on system outcomes in fairness-aware systems and provide an example in the application of personalized recommendation for a non-proﬁt.
Physicochemical Technologies for Remediation of Chromium-Containing Waters and Wastewaters

Remediation of chromium-containing wastewaters is of special concern due to its toxicity and persistence in the environment. For chromium removal, various physicochemical as well as biological treatment technologies exist. As biological tools are likely to be spoiled by chromium toxicity, physicochemical technologies are extensively employed for chromium removal. On the basis of scattered informations available, the authors review aimed to provide a critical and qualitative picture of different physicochemical remediation technologies used for chromium removal along with some recent advancements achieved in this field. Among these technologies, precipitation, reduction, and adsorption are preferably utilized by the industrial sector on account of their economic nature along with chromium recovery; however, they present a disquieting problem of sludge generation and its disposal. In comparison, ion exchange and various membrane separation processes present a potential alternative, as they allow chromium recovery without impairing the environmental quality by the production of toxic sludge. However, due to problems such as membrane fouling and high costs, these processes show scant relevance in industries. Furthermore, the authors also discuss some latest technologies used for Cr removal (e.g., photocatalytic reduction, surfactant-based membranes, liquid membranes).
BIODEGRADATION OF HEXAHYDRO-1,3,5-TRINITRO-1,3,5-TRIAZINE (RDX) USING PHOTOSYNTHETIC BACTERIA

Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is an emerging contaminant according to the Environmental Protection Agency (EPA). RDX was introduced as a secondary explosive during World War II. It is still used in many explosive such as hand grenades. RDX enters the environment mostly through the manufacturing process or from the use of explosives. RDX is a suspected carcinogen and can also affect the nervous system of humans. Therefore, RDX has become a chemical of concern across many United States military bases and open and closed manufacturing plants. The goal of this research was to evaluate the biodegradation of RDX via two phototrophic bacteria: Rhodobacter sphaeroides ATCC® 17023TM and Synechocystis sp. PCC 6803. The ability to degrade RDX via a phototrophic bacteria could make remediation more passive. A passive remediation option could be an easier and more cost effective way to remediate RDX. Biodegradation of RDX has been successful with other bacteria, but Synechocystis sp. PCC 6803 was studied because it is robust and grows well in aerobic environments. The specific objectives for this research were to: 1. Determine if electron acceptors nitrate (1 mM), sulfate (10 mM), and perchlorate (1 mM) influence R. sphaeroides’ ability to degrade RDX under ideal conditions (growth conditions with succinate as electron donor). 2. Determine if R. sphaeroides can degrade RDX with oxygen present. 3. Determine if Synechocystis can degrade RDX and if so, under what conditions.
Strain‐Sensitive Raman Modes of Carbon Nanotubes in Deflecting Freely Suspended Nanomembranes

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Simulation of the Hemodynamic Effects of the Left Atrial Appendage Occlusion in Atrial Fibrillation: Preliminary Results

Atrial fibrillation (AF) is responsible for 15–18 % of all strokes. In AF patients, the left atrial appendage (LAA) represents the main thrombogenic spot, being the site of 90% of intracardiac thrombus formation. Therefore, the occlusion of the LAA (LAAO) is a novel strategy for cardioembolic stroke prophylaxis. The aim of this study was the simulation of the fluid dynamics effects of the LAAO in AF patients, by applying two different devices (Amulet™ and Watchman™), in order to predict patient-specific hemodynamic changes due to LAAO and to detect the most effective devices in reducing stroke risk as well.
Superbright Green InGaN Single-Quantum-Well-Structure Light-Emitting Diodes

Superbright green InGaN single quantum well (SQW) structure light-emitting diodes (LEDs) with a luminous intensity of 12 cd were fabricated. The luminous intensity of these green InGaN SQW LEDs (12 cd) was about 100 times higher than that of conventional green GaP LEDs (0.1 cd). The output power, the external quantum efficiency, the peak wavelength and the full width at half-maximum of green SQW LEDs were 3 mW, 6.3%, 520 nm and 30 nm, respectively, at a forward current of 20 mA. The p-AlGaN/InGaN/n-GaN structure of green InGaN SQW LEDs were grown by metalorganic chemical vapor deposition on sapphire subsutrates.
Electron Impact Ionization Studies of Small Rare Gas Clusters

The course of experiments reported in this work is dedicated to give insight into the collision dynamics between electrons and small rare gas clusters. Kinematically complete (e, 2e) experiments were performed for the ionization of argon dimers and small argon clusters with 100 eV impact energy. Compared to parallel measured data for atomic argon, the cross-sections reveal a significant probability of additional elastic scattering processes for increasing target size. In a second experiment 61 eV electrons were used to ionize neon dimers. The obtained triple-differential cross-sections show distinct differences in form of lobes that are not observed for the simultaneously obtained atomic cross-sections. These give first indications for the influence of molecular orbitals symmetries in the ionization process in dimers. Furthermore, the dissociation of argon dimers into two charged fragments was studied by 120 eV electrons. The fragmentation into two singly-charged ions reveals two different pathways: one by sequential ionization, the other by double ionization of one constituent and a subsequent radiative decay process. The triply-charge final state, could be assigned to interatomic coulombic decay, an ultra-fast process closely related to the Auger decay. For all studied channels angular distributions of the ionic fragments as well as for the emitted electrons are presented.
Cr incorporation in CuGaS2 chalcopyrite: A new intermediate‐band photovoltaic material with wide‐spectrum solar absorption

An intermediate‐band (IB) semiconductor CuGa1−xCrxS2 was investigated by the self‐consistent many‐body GW approach (scGW) and further confirmed by the experimental results. The Cr dopant introduced a partially occupied IB, and the density‐of‐states analysis indicates the electron transfer between the impurities and host lattice would suppress the non‐radiative recombination. The CuGa1−xCrxS2 was synthesized by a high‐temperature solid‐state reaction and the X‐ray photoelectron spectroscopy (XPS) indicated the presence of Cr3+. Due to the Cr dopant, two additional absorption responses were directly observed in the UV–Vis–NIR absorption spectrum. The further photocatalytic investigations verified the IB absorptions could produce highly mobile electrons and holes to degrade dyes. This material leads to lower‐energy photon absorption, which could be a promising candidate for the high‐efficiency solar cells.
Selective excitation of atoms and molecules by ultrashort laser pulses

Efficient excitation of an ensemble of atoms and molecules to a desired state is of fundamental importance not only for spectroscopy but also for quantum control of molecular dynamics in chemical and biological processes. The latter usually occurs on a much shorter time scale (in the femtosecond range) giving rise to steadily advanced problem how to excite one of the nearby levels, even when they are well within the broad fs pulse spectrum. We propose a new effective method for selective excitation of atoms based on the atomic coherence and discuss a sensitive method to verify experimentally the proposed mechanism using the technique of quantum beating in pump-probe experiments.
Structure at the Free Surface of Water and Aqueous Electrolyte Solutions

Abstract During the past 20 years or so one of the regions of conspicuous growth in the field of physical chemistry has been the study of the structure and behaviour of water and aqueous solutions. There are practical reasons, for example technical and biological, for this interest, but it is also true that the complexity of water as a liquid provides its own motive to the rcsearch worker. It is unlikely that we would spend so much time in the study of water if it were as simple a liquid as Argon. However, strange though the behaviour of liquid water is, it is probably not as strange as it has sometimes been thought to be. The thermal “anomalies” of water and the abnormal “Poly-water” Seem rather likely to fade out of the scientific scene, as have other stimulating but nonviable scientific myths.
Organic molecular films on gold versus conducting polymer: Influence of injection barrier height and morphology on current–voltage characteristics

The current–voltage characteristics I(V) of model organic devices are studied under ultra-high-vacuum conditions. Active materials are N,N′-bis-(1-naphthyl)-N,N′-diphen-yl1-1,1-biphenyl1-4,4′-diamine (α-NPD) and pentacene, electrode materials are polycrystalline Au and the conductive polymer poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS). Despite a similar work function of electrode material surfaces (∼5 eV), hole injection from PEDOT/PSS is significantly more efficient than from Au, due to a smaller hole injection barrier. Hole injection characteristics from Au electrodes for devices made from α-NPD are independent of deposition sequence and substrate used. Pentacene devices exhibit serious asymmetries in that respect. These are caused by a strong dependence of morphology and preferred molecular orientation on the substrate for the crystalline material.
Self-Modeling Curve Resolution Study of Temperature-Dependent Near-Infrared Spectra of Water and the Investigation of Water Structure

A self-modeling curve resolution method called Simplisma is used to investigate the 1300−1600 nm near-infrared region of the water spectrum. The most specific wavelengths of the analytes present are identified through the ratios of the standard deviations to the means of spectroscopic variations for all of the wavelengths. Without any prior knowledge about the system or supplementary experimental data, we demonstrate that only two species are enough to represent more than 99% of the original data with at least one additional spectroscopically identifiable component. The features of the species and their concentration profiles are calculated. The results are discussed in light of several previous spectroscopic and theoretical studies of water. It is found that a quasi-lattice model with broken hydrogen bonds is highly supported by the present study.
Femtosecond solvation dynamics determining the band shape of stimulated emission from a polar styryl dye

Spectra of transient absorption and stimulated emission are recorded for the styryl dye DASPI, after excitation at 470 nm, with experimental resolution of 100 fs. The evolution of the S1→S0 transition energy distribution is obtained for the solvents methanol and acetonitrile at several temperatures. It is described by the dependence of the mean (first moment), width, and asymmetry (second and third central moments) of the distribution on time. The observed time‐dependence of the mean transition energy is simulated by appropriate models for the solvation dynamics. In both methanol and acetonitrile an ultrafast component is observed. Width and asymmetry change most rapidly and characteristically during this initial part of solvation. In the evolution of the higher moments, different relaxation contributions apparently are better distinguished than in the evolution of the first moment. For methanol at 50 °C, an oscillatory evolution is observed mainly in the higher moments which may indicate underdamped coherent solvent motion.
Méthodes de caractérisation des propriétés optiques non linéaires de conversion de fréquence des cristaux

Resume. Une partie importante des progres realises au cours des dernieres annees sur les dispositifs de conversion de frequence optique est due au developpement de nouveaux cristaux a proprietes optiques non-lineaires et a la maitrise croissante de leur qualite. La connaissance precise et fiable des proprietes d’un nouveau materiau a un stade precoce de son developpement est primordiale pour choisir les cristaux dont la cristallogenese merite d’etre poursuivie.
Impacts of land-use changes on soil respiration in the semi-arid region of Brazil

ABSTRACT Soil respiration represents the largest flux of CO2 emission from terrestrial ecosystems, being affected by land-use changes and soil properties. There are few studies investigating the response of soil respiration to land-use changes in the Caatinga biome. This study aimed to measure soil respiration from Caatinga vegetation and degraded pasture, to verify the effect of land-use changes on soil respiration. Measurements of soil respiration were performed using the infrared gas analyzer method over nine months (in rainy and dry [. ]
A hidden challenge of link prediction: which pairs to check?

The traditional setup of link prediction in networks assumes that a test set of node pairs, which is usually balanced, is available over which to predict the presence of links. However, in practice, there is no test set: the ground truth is not known, so the number of possible pairs to predict over is quadratic in the number of nodes in the graph. Moreover, because graphs are sparse, most of these possible pairs will not be links. Thus, link prediction methods, which often rely on proximity-preserving embeddings or heuristic notions of node similarity, face a vast search space, with many pairs that are in close proximity, but that should not be linked. To mitigate this issue, we introduce LinkWaldo, a framework for choosing from this quadratic, massively skewed search space of node pairs, a concise set of candidate pairs that, in addition to being in close proximity, also structurally resemble the observed edges. This allows it to ignore some high-proximity but low-resemblance pairs, and also identify high-resemblance, lower-proximity pairs. Our framework is built on a model that theoretically combines stochastic block models (SBMs) with node proximity models. The block structure of the SBM maps out where in the search space new links are expected to fall, and the proximity identifies the most plausible links within these blocks, using locality sensitive hashing to avoid expensive exhaustive search. LinkWaldo can use any node representation learning or heuristic definition of proximity and can generate candidate pairs for any link prediction method, allowing the representation power of current and future methods to be realized for link prediction in practice. We evaluate LinkWaldo on 13 networks across multiple domains and show that on average it returns candidate sets containing 7–33% more missing and future links than both embedding-based and heuristic baselines’ sets. Our code is available at https://github.com/GemsLab/LinkWaldo.
Gaseous Emissions from the Co-combustion of Wet Sludge and Coal

Co-combustion with coal in coal-fired boilers has been developed rapidly as an effective treatment method for sewage sludge. Sometimes wet sludge is directly used for co-combustion. Harmful gas emission from the co-combustion was investigated in an isothermal tube furnace. Results showed that the CO, SO2, and NOx emissions from the co-combustion had no large increase compared with coal mono-combustion when the blending ratio of wet sludge was 10–50%. When the blending ratio of wet sludge was 30%, the gaseous emission was lowest and the conversion rates of S to SO2 and N to NOx were 1.6 and 1.1%, respectively.
Effects of Orbital Ordering on Electronic Communication in Multiporphyrin Arrays

The rational design of molecular photonic devices requires a thorough understanding of all factors affecting electronic communication among the various constituents. To explore how electronic factors mediate both excited- and ground-state electronic communication in multiporphyrin arrays, we have conducted a detailed static spectroscopic (absorption, fluorescence, resonance Raman, electron paramagnetic resonance), time-resolved spectroscopic (absorption, fluorescence), and electrochemical (cyclic and square-wave voltammetry, coulometry) study of tetraarylporphyrin dimers. The complexes investigated include both zinc-free base (ZnFb) and bis-Zn dimers in which the porphyrin constituents are linked via diphenylethyne groups at the meso positions. Comparison of dimeric arrays containing pentafluorophenyl groups at all nonlinking meso positions (F30ZnFbU and F30Zn2U) with nonfluorinated analogs (ZnFbU and Zn2U) directly probes the effects of electronic factors on intradimer communication. The major findings o.
Calcium sulphate scaling in membrane distillation process

Formation of precipitates containing CaSO4 during membrane distillation, applied to the concentration of aqueous salt solutions, is discussed in this paper. It was found that the concentration of SO42− ions in such solutions should not exceed 600 mg L−1 when they are subjected to concentration. However, concentration of sulphates at the level of 800 mg L−1 in the feed is permissible provided that the excess of CaSO4 is removed in a crystallizer. Crystallisation of salts, mainly CaSO4 · 2H2O, on the surface and inside the membrane was observed at higher feed concentrations, causing damage of the module. Precipitation of calcium sulphate was also observed during the production of demineralised water when high values of the water recovery coefficient (above 90 %) were used. In this case, the formed precipitate also contained CaCO3, the co-precipitation of which significantly changed the properties of the scaling layer. The precipitate containing both CaSO4 and CaCO3 was formed mainly on the membrane surface and it could easily be removed by rinsing the module with a HCl solution.