Miracle-dz/UniFAR-FTUs huggingface dataset:
Photoelectron spectra and electronic structure of diatomic alkali halides

The He I photoelectron spectra of the chlorides, bromides and iodides of Na, K, Rb and Cs have been recorded in the vapour state by a molecular beam technique. The spectra exhibit features which have been interpreted on the basis of a completely ionic model in keeping with the treatments usually applied to ionic solids. To explain structure in the spectra of the lighter molecules it has been necessary to discuss polarization of the halogen atoms by the alkali metal ions. For the heavier molecules such as KI, RbI and Csl the spectra of the monomers consist of two fairly broad bands corresponding to ionization of the Xˉmoiety to its 2P3/2 and 2P½ states. These have a 2/1 intensity ratio and a separation equal to 3/2 times the appropriate spin-orbit coupling coefficient. In the case of NaI the 2P3/2 state is split by the strong electrostatic field of the Na+ ion into states possessing 2∏3/2 and 2∏½ character. This is accompanied by a shift of the 2P½ state to higher energies as it gradually assumes 2∑ character. The result is an increase of the mean 2P3/2–2P½ separation to a value greater than that to be expected from spin-orbit coupling alone. This increase becomes more pronounced for the bromides and chlorides where the spin-orbit coupling coefficient is smaller. For NaCl the separation of the 2P3/2 and 2P½ bands shows clearly that the 2P½ band possesses considerable 2∑ character. In terms of partial ionic character, increased polarization of the halogen atom is related to increased covalent character of the MX bond. The lighter molecules can therefore be said to be the least ionic in this description. The proportion of dimers to monomers observed in the spectra is found to fall as the molecules become more ionic, i. e. as the halogen atoms become less polarized.
Evaluated Chemical Kinetic Rate Constants for Various Gas Phase Reactions

The available information, up to mid‐1972, for the rate constants of a series of gas phase chemical reactions has been evaluated critically. For each reaction, relevant thermodynamic data are presented and values for the equilibrium constant expressed in mathematical form. Kinetic data are presented in tabular and graphical form together with a discussion of the pertinent details. Recommended rate constant values are presented wherever possible with suggested error limits. The reactions considered involve the species H, O, C, N, S, OH, HS, S2, CS, SO, HSO2, NH2, NH3, NO, N2O, NO2, N2, O2, O4, N2, O2, O3, H2, H2O, SO2, SO3, CS2, OCS, H2S, and CO. Particular emphasis is given to reactions involving sulfur chemistry. The best available data for these reactions have been summarized in a table at the end of the paper. An appendix discussing the available evaluations and review articles published since 1960 also has been included to publicize these sources of either evaluated data or of extensive reference bibl.
Synthesis of recyclable, chemically cross-linked, high toughness, high conductivity ion gels by sequential triblock copolymer self-assembly and disulfide bond cross-linking

In this article, we report the synthesis of a disulfide bonded reversibly chemically cross-linked ion gel with high toughness and conductivity by sequential triblock copolymer self-assembly and the subsequent oxidation of thiol groups. Through reversible thiol-disulfide exchange, the ion gels had both high toughness of chemicals and recyclability of physical cross-linked ion gels. The triblock copolymer (SOS-SH) was prepared as follows: first, the RAFT copolymerization of styrene and 4-vinylbenzyl chloride (VBC) using CTA–PEO–CTA as a bi-functional macroRAFT agent was performed to obtain a triblock copolymer (SOS-Cl); then, the chloride group of SOS-Cl was replaced by an azido group to obtain SOS-N3; and finally, the click reaction of SOS-N3 with O-ethyl-S-prop-2-ynyl carbonodithioate and subsequent aminolysis were conducted to obtain SOS-SH. The disulfide bonded reversibly chemically cross-linked ion gel could be re-dissolved when mixed with a little amount of mild reducing agent (e.g., DTT) in CH2Cl2 with vigorous stirring, which reformed again after the removal of solvent and oxidation of thiol groups. The ion gels could undergo the reduction–oxidation cycle at least twice with a little loss of ionic conductivity and toughness (less than 25%), exhibiting good recyclability. Raman measurements were performed to confirm the existence and the key role of disulfide bond on the recyclability.
Prototype fluorimeter for the XLA/XLI analytical ultracentrifuge

A fluorescence detector has been developed for the XLA/XLI analytical ultracentrifuge. The excitation source consists of an Argon ion laser coupled to a single-mode, 3.5 micron diameter fiber. The remaining optics are in the rotor chamber and attached to a 500 steps/second, 2 microns/step motorized stage mounted above the centrifuge rotor. The excitation and emission paths are coaxial. The excitation spot is about 7 microns in diameter and is focused about 1 mm below the top window of a centrifuge cell. Radial resolution is achieved by scanning this spot along a radial axis. Emitted light is gathered by the condensing lens and redirected by the beam splitter to a condensing lens focused on a pinhole. A long-pass filter sits between the pinhole and a photomultiplier tube. Operation of the stepping motor and photomultiplier electronics is under computer control, allowing data to be acquired from a radial stripe around the rotor after each step. This data acquisition system will permit the monitoring of specifically labeled compounds in the presence of a large background of other molecules. Both the sensitivity and the selectivity of this optical system will be useful for a range of biological problems.
Gas exchange in modified atmosphere packaging. 2: Experimental results with strawberries

Strawberries were used to test a new model describing gas transport through micro-perforated polypropylene films and fruit respiration involved in modified atmosphere packaging. Some experiments were conducted with empty packs initially filled with either 100% N2 or 100% O2. Simulations agreed very well with experiments only if we replaced the cross-sectional area of the micro-perforations by areas of approximately half the actual areas in order to account for the resistance of air around the perforations. It is also possible to fit the model to gas concentration changes in packs filled with strawberries, although deviations have been due to the contamination of strawberries by fungi. the model was used to quantify the consequences of the variability of pack properties (number of micro-perforations per pack and cross-sectional area of these perforations) on equilibrium gas concentrations and to define minimum homogeneity requirements for modified atmosphere packaging.
An Extraction Method for Obtaining the Maximum Non-Anthocyanin Phenolics from Grape Berry Skins

To obtain maximum non-anthocyanin phenolics from grape skins, various extraction conditions were evaluated according to the amounts of 8 non-anthocyanin phenolics. The result showed that the optimal extraction was performed in ethyl acetate solution at 25°C, with liquid/solid ratio of 10:1 (ml/g) and for 30 min. On this basis, the non-anthocyanin extracts from two red and two white grape cultivars were analyzed using high performance liquid chromatography coupled with tandem mass spectrometry (HPLC- MS/MS), and twenty-four compounds were qualified and simultaneously quantified, which indicated that the present extraction method was suitable for the study of non-anthocyanin in grape skins.
On interface and oxide degradation in VLSI MOSFETs. I. Deuterium effect in CHE stress regime

This paper analyzes in detail the generation of interface states (N/sub it/) and stress-induced leakage current (SILC) during channel hot electron (CHE) stress experiments in the context of a possible hydrogen/deuterium (H/D) isotope effect. Our results show that N/sub it/ generation is related to the hydrogen release (HR) at the Si-SiO/sub 2/ interface at relatively high V/sub G/ where a large isotope effect is found. Instead, for gate voltages (V/sub G/) favorable for hot hole injection (HHI) the N/sub it/ creation becomes a unique function of hole fluence and the isotope effect disappears. In the studied stress conditions, we found no experimental evidence supporting a causal relation between SILC generation and HR because no isotope effect is observed even when the corresponding N/sub it/ measurements reveal a very different D/H release rate. Similar to N/sub it/ generation, we found that SILC becomes a unique function of hole fluence at low stress V/sub G/. Relevant implications and extensions of these results to the Fowler-Nordheim (FN) tunneling stress conditions are discussed in Pt. II.
Optical Diagnosis for Thyroid and Parathyroid Tissues—A Review

Abstract This article presents an overview of optical methodologies to aid the diagnosis and differentiation of thyroid and parathyroid tissues. In particular, we review the several techniques and associated methodologies that allow in vivo and ex vivo optical characterization of thyroid and parathyroid tissues. Emphasis is placed on the research potential of these techniques and whether intrinsic characteristics can provide useful contrast for the diagnosis of human thyroid and parathyroid malignant lesions.
Response surface methodology and optimized synthesis of guar gum-based hydrogels with enhanced swelling capacity

Guar gum based hydrogel was optimally synthesized using a response surface methodology (RSM) approach for enhanced swelling capacity. Maximization of the water absorption capacity of the synthesized hydrogel was achieved through sequential experimental design based optimization. A fractional factorial screening (Resolution-IV) approach was used to screen significant process variables for maximization of percentage swelling in phase-1. Studied reaction parameters were: (i) monomer concentration, (ii) initiator concentration, (iii) cross linker concentration, (iv) polymerization time, (v) reaction temperature, (vi) vacuum level, and (vii) pH of reaction mixture. A Pareto chart indicated monomer concentration, pH and initiator concentration as significant process variables which were further optimized using full factorial design (23) in phase-2. RSM based center composite design (CCD) was applied to maximize the percentage swelling for the two most significant variables (pH and initiator concentration) in phase-3. Statistical modeling using ANOVA predicted a near neutral range for pH (∼7.0) and an initiator concentration of 21–23 × 10−6 mol L−1 as optimum operating conditions for maximizing the percentage of swelling (5307%). Hydrogels were found to be highly pH sensitive and should be kept in a narrow range for maximization of percentage swelling. Thus, the sequential experimental design was helpful in achieving two fold increases in percentage swelling in a systematic way. Synthesized super absorbent polymers can be used as effective water-saving materials for horticultural and agricultural applications.
The Impact of Digitalization Policies. Evidence from Italy’s Hyper-depreciation of Industry 4.0 Investments

This paper investigates the role played by hyper-depreciation of tangible assets, a fiscal incentive introduced for the first time by the Italian Government in 2017, in sustaining private investments in advanced digital technologies, and, indirectly, in affecting firms’ labor demand. By making use of a unique firm-level dataset that links administrative records on tax returns and job flows with information from company balance-sheets, the paper addresses the following questions: what was the take-up of the fiscal incentive in its first year of implementation? What are the characteristics of recipient firms? What is the impact of subsidized investments on firms’ hirings and separations? Overall, the results of the analysis suggest that hyper-depreciation has been so far an effective means to support the digital technology trasformation of the Italian production system and that such transformation has had a positive net effect on employment. L’articolo studia il ruolo avuto dall’iper-ammortamento di beni strumentali tangibili, un incentivo fiscale introdotto dal Governo italiano a partire dal 2017, nel sostenere gli investimenti privati in tecnologie digitali avanzate e, indirettamente, nell’influenzare la domanda di lavoro da parte delle imprese italiane. Facendo ricorso a una base dati integrata unica nel suo genere, che unisce dati amministrativi su dichiarazioni dei redditi e sui flussi di assunzioni e cessazioni di lavoro con dati di bilancio, l’articolo affronta le seguenti domande di ricerca: qual è stato il tiraggio della misura nel suo primo anno di implementazione? Come si caratterizzano le imprese beneficiarie dell’incentivo? Quale impatto hanno avuto gli investimenti agevolati sui flussi di assunzioni e cessazioni di personale dipendente delle imprese beneficiarie dell’incentivo? Complessivamente, i risultati suggeriscono che l’iper-ammortamento abbia avuto un impatto positivo sulla trasformazione digitale delle imprese italiane, e che ciò abbia prodotto un effetto netto positivo sull’occupazione delle imprese coinvolte dalla misura.
Novel routes to epoxy functionalization of PHA‐based electrospun scaffolds as ways to improve cell adhesion

Straightforward and versatile routes to functionalize the surface of poly(3-hydroxyalkanoate) (PHA) electrospun fibers for improving cell compatibility are reported under relatively mild conditions. The modification of nanofibrous PHAs is implemented through two different methodologies to introduce epoxy groups on the fiber surface: (1) preliminary chemical conversion of double bonds of unsaturated PHAs into epoxy groups, followed by electrospinning of epoxy-functionalized PHAs blended with nonfunctionalized PHAs, (2) electrospinning of nonfunctionalized PHAs, followed by glycidyl methacrylate grafting polymerization under UV irradiation. The latter approach offers the advantage to generate a higher density of epoxy groups on the fiber surface. The successful modification is confirmed by ATR-FTIR, Raman spectroscopy, and TGA measurements. Further, epoxy groups are chemically modified via the attachment of a peptide sequence such as Arg-Gly-Asp (RGD), to obtain biomimetic scaffolds. Human mesenchymal stromal cells exhibit a better adhesion on the latter scaffolds than that on nonfunctionalized PHA mats. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014, 52, 816–824
Scopolamine permation through human skin in vitro

The sorption and rate of permeation of scopolamine base in human skin have been measured as a function of drug concentration in aqueous solution contacting the stratum corneum surface of the skin. The sorption isotherm is nonlinear, and the apparent penetrant diffusivity computed from steady state permeation data is greater than that estimated from unsteady state (time lag) measurements. By assuming that sorption occurs by both ordinary dissolution and binding of penetrant to immobile sites in the membrane, the experimental sorption isotherm can be predicted, and the disparity between steady state and time lag diffusivities can be reconciled.
Class diversity and youth volunteering in the UK : applying Bourdieu's habitus and cultural capital

This article utilizes Pierre Bourdieu’s theories of habitus and cultural capital to offer some explanation as to why there is a lack of class diversity in formal volunteering in the United Kingdom. Recent studies have shown that participation in volunteering is heavily dependent on social class revolving around a highly committed middle-class “civic core” of volunteers. This article draws on original qualitative research to argue that the delivery of recent youth volunteering policies has unintentionally reinforced participation within this group, rather than widening access to diverse populations including working-class young people. Drawing on interviews with volunteer recruiters, it is shown that the pressure to meet targets forces workers to recruit middle-class young people whose habitus allows them to fit instantly into volunteering projects. Furthermore, workers perceive working-class young people as recalcitrant to volunteering, thereby reinforcing any inhabited resistance, and impeding access to the benefits of volunteering.
Self‐consistent calculation of intervalley deformation potentials in GaAs and Ge

We use the ab initio tight‐binding method with ad‐hoc site diagonal potentials to calculate electronic and structural properties of semiconductors. By distorting the lattice to simulate L or X phonons, intervalley deformation potentials, D, for electron and hole transfer in GaAs and Ge are obtained self‐consistently. In most cases, self‐consistency increases the value of D by only about 10%. The values obtained, however, are larger than those from fitted tight‐binding or empirical pseudopotential methods and in good agreement with recent experiments.
Quantitative analysis of the factors limiting solar power transduction by Synechocystis sp. PCC 6803 in biological photovoltaic devices

Recent advances in fuel cell (FC) and microbial fuel cell (MFC) research have demonstrated these electrochemical technologies as effective methods for generating electrical power from chemical fuels and organic compounds. This led to the development of MFC-inspired photovoltaic (BPV) devices that produce electrical power by harvesting solar energy through biological activities of photosynthetic organisms. We describe the fabrication of a BPV device with multiple microchannels. This allows a direct comparison between sub-cellular photosynthetic organelles and whole cells, and quantitative analysis of the parameters affecting power output. Electron transfer within the photosynthetic materials was studied using the metabolic inhibitors DCMU (3-(3,4-dichlorophenyl)-1,1-dimethylurea) and methyl viologen (1,1′-dimethyl-4,4′-bipyridinium dichloride). These experiments suggest that the electrons that cause an increase in power upon illumination leave the photosynthetic electron transfer chain from the reducing end of photosystem I. Several key factors limiting performance efficiency, including density of the photosynthetic catalyst, electron carrier concentration, and light intensity were investigated.
A general LbL strategy for the growth of pNIPAM microgels on Au nanoparticles with arbitrary shapes

A general method to encapsulate gold nanoparticles within thermoresponsive poly(N-isopropylacrylamide) (pNIPAM) shells is presented and demonstrated. The layer-by-layer (LbL) strategy was used to provide the metal nanoparticles surface with vinyl functional groups, from which pNIPAM can be readily grown. This method can be applied to the encapsulation of gold nanoparticles within a wide range of sizes, shapes and capping agents. We demonstrate here the encapsulation of cetyltrimethyl ammonium bromide (CTAB) stabilized Au spheres and poly(vinylpyrrolidone) (PVP) stabilized Au decahedra and nanostars, thereby exemplifying the fabrication of nanocomposites with tailored localized surface plasmon resonances (LSPR). Additionally, the total diameter of the Au@pNIPAM microgels, as well as the number of encapsulated metal cores, was varied through controlled addition of sodium dodecyl sulfate (SDS). The optical response could be thus modulated through temperature-induced local changes of the refractive index around the gold cores, as well as by plasmon coupling between metal nanoparticles located within the same microgel.
Combining a portable, tandem mass spectrometer with automated library searching – an important step towards streamlined, on-site identification of forensic evidence

Ambient sampling, portable mass spectrometers have the potential to revolutionize forensic chemical analysis by allowing evidence screening to take place at the native locale, expediting criminal investigations and easing the burden on backlogged forensic laboratories. To evaluate the usability of such a system coupled with ambient ionization techniques, tandem MS spectra were obtained for a variety of forensically-relevant analytes and compared to an established reference library, the “Wiley Registry of Tandem Mass Spectral Data, MSforID” (Wiley Registry MS/MS), with an end goal of allowing automated chemical identification for non-technical user operation. Samples of interest included 25 positive controls, 4 negative controls, and 3 samples of authentic powder-based drug evidence. Of the 69 MS/MS spectra collected at varying collision-induced dissociation (CID) energies for the positive control samples, 68 of the spectra produced relative average match probabilities (ramp) values high enough to result in “true positive” identifications for all 25 samples tested. None of the negative control samples resulted in false-positive identifications when both obtained ramp values and visual comparison of spectra were considered. Of note, all powdered drug evidence samples examined were correctly identified by the commercial library, showing high promise for use in routine drug evidence screening. The ability for in-source fragmentation and structural isomers to produce false positive/negative responses was also investigated.
Multi-layered stacks of fluorescent dye-doped silica nanoparticles decorated by gold nanoparticles for solid-phase optical biosensing

Fluorescent dye-doped silica nanoparticles (FSNs) with gold nanoparticle (Au NP) seeds are synthesized for a fluorescence-based solid-phase detection of target chemicals based on the growth of Au NPs. The FSN-Au NP probe was successfully applied to the detection of H2O2, hydroquinone, glucose, acetylthiocholine, and neurotoxin by employing glucose oxidase and acetylcholine esterase.
Ionic activities in sodium dodecyl sulphate solutions from electromotive force measurements

Measured surfactant ion activities (a1) and counterion activities (a2) in solutions of sodium dodecyl sulphate (SDS) in the presence and absence of NaCl are reported. The results show that premicellar association is insignificant. Mean ionic activities of surfactant (a±) above the c.m. c. (critical micelle concentration) agree well with estimates from light scattering. This shows that the surfactant ion electrodes work well in the presence of micelles and that solubilisation of membrane constituents is unimportant. Comparison of a± values with estimates from surface tension studies suggests increasing surfactant adsorption above the c.m. c.At the c.m. c. in the presence of NaCl we find log a1+ 0.795 log a2=–3.185. (i), By putting (c′)2=m1[m1+0.2(c–m1), (ii), where c and m1 denote total and monomeric surfactant concentration and c′ is the concentration that would give the same activity as that in the solution of interest if no micelles formed, we found that increasing c leads to decreasing m1 above the c.m. c. An attempt to obtain liquid junction potentials in solutions above the c.m. c. was unsuccessful. Differences between present and previous results are probably attributable to the non-Nernstian response of previous surfactant electrodes.