Miracle-dz/UniFAR-FTUs huggingface dataset:
Photoelectron and electronic absorption spectra of tetrathiafulvalene and related compounds

The He I photoelectron (PE) spectra of tetrathiafulvalene (1), tetrahydrotetrathiafulvalene (2), tetramethyltetrathiafulvalene (3), hexahydrotetrathiafulvalene (4), tetramethyltetraselenafulvalene (5) and tetrakis-(trifluoromethyl)-tetrathiafulvalene (6) have been investigated. To aid the interpretation of the PE-spectra molecular orbital calculations based on a ZDO model and semiempirical calculations of the MINDO/3 type have been carried out. The assignment of the first six bands of 1 is as follows: 4b1u, 3b3g, 2au, 2b2g, 9b1g and 3b1u. The electronic spectra of 3, 5 and 6 were measured using the stretched film technique. The first bands are assigned to π* π transitions on the basis of PPP-CI calculations and a comparison with the electronic spectrum of 1. Die He I-Photoelektronen (PE)-Spektren von Tetrathiafulvalen (1), Tetrahydrotetrathiafulvalen (2), Tetramethyltetrathiafulvalen (3), Hexahydrotetrathiafulvalen (4), Tetramethyltetraselenafulvalen (5) und Tetrakis-(trifluoromethyl)-tetrathiafulvalen (6) wurden untersucht. Zur Interpretation dieser PE-Spektren wurden MO-Rechnungen mit Hilfe eines ZDO-Modells und der MINDO/3-Methode ausgefuhrt. Die ersten sechs Banden im PE-Spektrum von 1 konnten wie folgt zugeordnet werden: 4b1u, 3b3g, 2au, 2b2g, 9b1g und 3b1u. Die Absorptionsspektren von 3, 5 und 6 wurden im Bereich zwischen 20 und 45 kK mit Hilfe der Technik der gereckten Folien gemessen. Die ersten Banden werden π* π-Ubergangen zugeordnet. Diese Zuordnung erfolgt aufgrund von PPP-CI-Rechnungen und einem Vergleich mit dem Elektronenspektrum von 1.
Analele ştiinţifice ale Universitǎţii "Alexandru Ioan Cuza" din Iaşi

The New Service Economy is an increasingly global economy in which businesses compete and communicate in a worldwide marketplace. High-technology and information-based goods and services are dominating today's economy. New business models are applied, and international business is changing profoundly. The New Service Economy poses opportunities as well as threats to data collection. In some instances, the existing data systems must be improved. The greatest challenge will be to devise new data systems designed to go beyond monitoring and with an explicit orientation to shed light on the underlying dynamics of the economy.
Effect of particle size, crystal phase and crystallinity on the reactivity of tricalcium phosphate cements for bone reconstruction

The development of injectable bone cements requires a detailed understanding of the reactivity of tricalcium phosphate (TCP)-based cements. The present study systematically investigates a broad set of materials with varying particle size, crystal phase and degree of crystallinity prepared by solid state reaction or flame spray synthesis and sintering. Amorphous TCP nanoparticles of 13, 19 and 40 nm particle diameter were highly reactive and set to calcium deficient hydroxyapatite (CDHA) within minutes. A pronounced increase in reactivity was observed for smaller nanoparticles while the total energy release during setting was constant. The use of α- or β-TCP as starting material confirmed the importance of phase composition in determining cement reactivity. These crystalline phases were much less reactive or even inactive and showed a pronounced influence of the preparation method. The experimentally measured kinetics was used to formulate a physical model of the cement setting reaction based on the shrinking core model. This detailed theoretical understanding of the cement setting processes can now assist the development of injectable cements for minimally invasive orthopedic surgery.
Substituent and heteroatom effects on the electrochromic properties of similar systems

Electrochromic polymers called poly(3,4-dihydro-3,3-bis ((naphthalen-1-yl)methyl)-2H-thieno[3,4-b][1,4]dioxepine) (PProDOT-Np2), poly(3,3-dibenzyl-3,4-dihydro-2H-selenopheno[3,4-b][1,4]dioxepine), and poly(3,3-dibenzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine) were synthesized electrochemically and the effect of substituents and heteroatoms on the electrochromic properties were investigated for the similar systems. All polymers show electrochromism from a colored state when neutralized to transmissive when oxidized. Although, increasing bulky size (PProDOT-Np2) causes lower coloration efficiency (CE) as well as lower optical contrast, the replacement of S atom by Se atom resulted in a lower band gap polymer with a higher CE than its thiophene analog. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012
Development and assessment of new exchange-correlation functionals

We recently presented a new method for developing generalized gradient approximation (GGA) exchange-correlation energy functionals, using a least-squares procedure involving numerical exchange-correlation potentials and experimental energetics and nuclear gradients. In this paper we use the same method to develop a new GGA functional, denoted HCTH, based on an expansion recently suggested by Becke [J. Chem. Phys. 107, 8554 (1997)]. For our extensive training set, the new functional yields improved energetics compared to both the BLYP and B3LYP functionals [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 37, 785 (1988); J. Chem. Phys. 98, 5648 (1993); J. Phys. Chem. 98, 11623 (1994)]. The geometries of these systems, together with those of a set of transition metal compounds, are shown to be an improvement over the BLYP functional, while the reaction barriers for six hydrogen abstraction reactions are comparable to those of B3LYP. These improvements are achieved without introducing any fraction of exact orbital.
An Overview of Adsorbents in the Rotary Desiccant Dehumidifier for Air Dehumidification

This review discusses the challenges and opportunities for adsorptive dehumidification for rotary desiccant dehumidifiers. As well, it presents an overview of current approaches and emerging technologies in the development of high-performance adsorbents for air dehumidification, including silica materials, activated carbons (ACs), supported haloid-based salts, zeolites, metal organic frameworks (MOFs), etc. The adsorption–desorption characteristics—that is, adsorption isotherms—and adsorption kinetics of different kinds of adsorbents are reviewed and further discussed. Some important issues to further advance the research and development of adsorptive dehumidification for rotary desiccant dehumidifiers are also summarized in this work.
Gas‐Solid Flow in a Two‐Dimensional Cross‐Flow Moving Granular Filter Bed with a Symmetric Boundary

This study investigates how the inlet gas velocity and the louver angle affect the granular flow of spherical particles in two‐dimensional moving (and fixed) granular filter beds with a symmetric louvered‐wall. The methodology of Tsuji et al. [1] was extended to facilitate this gas‐solid flow field calculation. The calculation procedures were as follows: (1) determination of the coordinates of each spherical particle and calculation of the void fraction of the granular bed; (2) calculation of the updated two‐dimensional gas velocity field using the SIMPLE method [2]; (3) determination of the drag force acting on the particle using the equation of Fan and Zhu [3], and (4) obtaining the contact force, velocity and displacement of each particle using the DEM model devised by Cundall and Starck [4]. In addition, a digital camcorder was used to record the flow pattern histories of the spherical particles in cross‐flow moving (and fixed) granular filter beds with a symmetric louvered‐wall. The numerical predictions were compared with the experimental results in a qualitative manner. In a fixed granular bed, the bubble area obtained, which is based on numerical predictions agrees with that obtained experimentally, and increases with louver angle. However, in a moving granular bed, the bubble area obtained by numerical modeling increases with louver angle, but the bubble area obtained experimentally decreases with increasing louver angle. Additionally, this investigation demonstrates both numerically and experimentally that the bubble area increases with air inlet velocity in both fixed and moving granular beds.
Kinetics and mechanism of the formation of mono- and di-phthalate esters catalysed by titanium and tin alkoxides

The kinetics and mechanism of the formation of phthalate mono-esters and phthalate di-esters from phthalic anhydride and a variety of mono- and di-hydric alcohols are reported and discussed. The kinetic work is extended to a mechanistic study of the same reactions using titanium tetra-n-butoxide and tri-n-butyltin ethoxide as catalysts. The results support a mechanism involving alkoxy ligand exchange at the metal as a crucial step in the catalysis.
A fundamental study on conventional pyrolysis of a refuse-derived fuel

The pyrolysis behavior of a refuse-derived fuel (RDF) under heating conditions typical of conventional pyrolysis processes was investigated. Thermogravimetric analysis and differential scanning calorimetry were performed on RDF and on some materials which have been considered “key components’’ of the thermal degradation of RDF. The product fractions obtained by RDF pyrolysis runs in a laboratory-scale fued bed reactor, at temperatures between 500 and 900 “C, were identified and characterized by different experimental techniques, including gas chromatographic analysis of gaseous products, ultimate analysis, scanning electron microscopy and internal surface area measurements of char. Gas, tar, and char global yields were determined as a function of reactor temperature. The influence of gas-phase secondary tar-cracking reactions on final gas composition was investigated. Overall kinetic parameters obtained by a simple kinetic model are compared to literature data.
Determination of metastable zone width, mean particle size and detectable number density using video imaging in an oscillatory baffled crystallizer

This work aims to show the viability of applying video imaging techniques to the cooling crystallization of paracetamol in an oscillatory baffled crystallizer for the determination of the metastable zone width and crystal size distribution. From these data, the effects of supersaturation and mixing on metastable zone width and mean particle size are examined. Both sets of data are in good agreement with previous studies in a stirred tank and oscillatory baffled crystallizers. Finally, utilizing the Kubota's interpretation of metastable zone width, we demonstrated that the video imaging techniques are as sensitive to nucleation events as FBRM probes.
Challenges and opportunities for mixed-matrix membranes for gas separation

Mixed-Matrix Membranes (MMMs) combining the benefits of both polymeric and inorganic materials have become a focus for the next-generation gas separation membranes. In this review, major challenges surrounding MMMs and the strategies to tackle these challenges are given in detail. The selection criteria of polymeric and inorganic materials are discussed in terms of their physical and chemical compatibility as well as large scale fabrication issues. Major models for separation performance prediction of MMMs are reviewed in terms of their interrelations and limitations. A discussion is provided regarding the future direction of MMMs.
Photooxidation of Sulfides to Sulfoxides Mediated by Tetra‐O‐Acetylriboflavin and Visible Light

Chemoselective photooxidation: Tetra-O-acetylriboflavin and blue light mediate the selective oxidation of sulfides to sulfoxides without overoxidation to sulfones. Reaction is very effective in ethanol/water (95:5,v/v) mixture reaching a quantum yield of Φ=0.60. The photooxidation reaction scope includes aliphatic and aromatic sulfides including sterically hindered substrates.
Influence of polar monomers on the performance of wood fiber reinforced polystyrene composites. I: Evaluation of critical conditions

Abstract Wood fibers and nonpolar thermoplastics, e.g. polystyrene, are not the ideal partner for the preparation of composites because of a wide difference in their polarity. In the present study, polarity of the polystyrene was modified by the introduction of a—COOH group, through the reaction with maleic anhydride (MA) in the presence of an initiator (benzoyl peroxide: BPO) in a roll mill at the elevated temperatures. Optimum conditions for the preparation of polar polystyrene have been investigated. The temperature of the roll mill, i.e., the reaction temperature, and reaction time varied between 160–175°C and 10–15 min., respectively. The concentrations of the monomer, (MA) as well as the initiator (BPO), also varied: 0–10% and 0–2% (by weight of polymer), respectively. The mechanical properties of chemithermomechanical pulp (CTMP)-filled modified polystyrenes were evaluated. The effect of 3% coupling agent [e.g. poly(methylene (polyphenyl isocyanate))] (PMPPIC) on the mechanical properties of the sa.
Helping Attitude and Psychological Well-Being in Older Widowed Women

The aim of the present study was to explore the relationship between helping attitude and psychological well-being, and to determine if there are significant differences in helping attitude and psychological well-being between older widowed women living with their families and those living in old age homes. This study focused on the six dimensions of psychological well-being proposed by Ryff (1989b). A purposive sampling method was employed to select older widowed women aged between 65 74 years (20 living with families and 20 in old age homes). The Helping Attitude Scale (Nickell,1998) and the Psychological Well-being Scales (Ryff, 1989) were administered to the participants to measure the two variables. The obtained data were statistically treated using Product Moment Correlation and t-test. The study found that there is a significant correlation between helping attitude and purpose in life in older widowed women living with their families. It was also found that older widowed women living with their families scored significantly higher than older widowed women living in old age homes in two dimensions of the psychological well-being scales: environmental mastery and self-acceptance. Such an understanding may be helpful in designing intervention programmes to foster and maintain well-being in older widowed women.
One-dimensional assembly of polymeric ionic liquid capped gold nanoparticles driven by electrostatic dipole interaction

In this paper, a bottom-up method for preparing a one-dimensional plasmonic nanostructure is described using a gold nanoparticle capping agent poly[1-methyl 3-(2-methacryloyloxy propylimidazolium bromine)] (PMMPImB-@-Au NPs) as a building block. The core–shell particles were prepared via a “grafting-to” approach, and the structures were confirmed by dynamic light scattering, UV/vis spectroscopy, transmission electron microscopy and thermogravimetric analysis. The development of new plasmonic coupling absorption in the higher-wavelength region and TEM analysis clearly reveal that the PMMPImB-@-Au NPs form chain-like assemblies after the addition of HPO42−. The effects of different anion valences and polymer chain lengths, the structure of gold cores that have been removed and the change in the particle surface potentials were investigated to determine the mechanism of assembly. The results indicate that some divalent and polyvalent anions, such as HPO42−, SO42−, CO32−, PO43− and P2O74−, can serve as a molecular bridge for electrostatic coupling with two imidazolium groups from adjacent particles, and electrostatic dipole interaction is the major driving force for the self-assembly of PMMPImB-@-Au NPs with chain-like arrays.
Experimental testing of a random medium optical model of porous silicon for photovoltaic applications

We have developed a model for light propagation in porous silicon (PS) based on the theory of wave propagation in random media. The low porosity case is considered, with silicon being the host material assuming randomly distributed spherical voids as scattering particles. The specular and the diffuse part of the light could be determined and treated separately. The model is applied to the case in which porous silicon would be used as a diffuse back reflector in a thin‐film crystalline silicon solar cell realized in an ultrathin (1–3 μm) epitaxially grown Si layer on PS. Three layer structures (epi/PS/Si) have been fabricated by atmospheric pressure chemical vapor deposition (APCVD) of 150–1000 nm epitaxial silicon layers on silicon wafers of which 150–450 nm of the surface has been electrochemically etched. An excellent agreement is found between the experimentally measured reflection data in the 400–1000 nm wavelength range and those calculated using the proposed model. The values of the layer thickness agree, within a reasonable experimental error, with those obtained independently by cross sectional transmission electron microscopy (XTEM) analysis. This provides an experimental verification of the random medium approach to porous silicon in the low porosity case. The analysis shows that the epitaxial growth process has led to appreciable porosity decrease of an initially high porosity layer from about 60% to 20–30%. Copyright © 2001 John Wiley & Sons, Ltd.
Femtosecond Laser Synthesis of AuAg Nanoalloys: Photoinduced Oxidation and Ions Release

A femtosecond laser irradiation approach has been developed for the production of homogeneous AuAg nanoalloys of various compositions. The mean size was controlled by the dextran−nanoparticle affinity and resulted in the production of 5−7 nm nanoalloys for all nanoparticle compositions. Strong improvement of the oxidation resistance resulted from the increase of the atomic gold fraction in the nanoparticles. At gold fractions above 0.4, most of the nanoparticle oxidation was quenched, inhibiting the release of toxic silver ions in solution. The oxidation of the produced nanoparticles was mainly attributed to the generation of free radicals (O•, H•, •OH) and of molecular reactive oxygen species (O2, H2, H2O2) formed by the decomposition of the water molecules through femtosecond laser-induced optical breakdown. For some biological applications, like surface-enhanced Raman spectroscopy (SERS), it is anticipated that AuAg nanoalloys would be the best compromise in terms of chemical stability and plasmonic re.
The Source of U.S. EPA's Sixteen PAH Priority Pollutants

Little is written or published about where EPA's 16 PAH Priority Pollutants came from or how and why these particular compounds were selected as representatives of PAHs to regulate. Now, over thirty years later questions are being asked whether some of these compounds are still useful or whether others might be better. Environmental analysis today is very different from the way it was at the time of this list’s selection. The present is often linked to the past; thus, in order to evaluate the current list of regulated PAHs, the context and the epochal times during which the list was developed is important to understand. This paper presents a personal history of analytical chemistry in the late 1960s and early 1970s leading to the 1976 legal settlement known as the EPA Consent Decree. It also details where, when, how, and (very importantly) why each of the 16 PAHs were selected as representative compounds used for environmental analyses as part of the Consent Decree.
Development and nutrient analysis of sorghum (Sorghum bicolor L., Moench) cookies

Sorghum grown in rabi season has excellent grain quality with good quality protein, gluten free and rich in fiber. Bakery products especially cookies are cheapest snack items consumed by all class of people. Hence study was undertaken to develop the acceptable cookies from different sorghum varieties. Standardization of cookies showed 50 per cent of sorghum flour incorporation was highly acceptable. Among the four varieties KMJ-1 variety was highly suitable for preparation of cookies. Among different type of cookies, ground nut sorghum cookies was found highly acceptable. Significant differences in nutrient content of sorghum groundnut cookies were observed compared to control (RWF).
Heat of Adsorption of Carbon Monoxide on a Pd/Al2O3 Solid Using in Situ Infrared Spectroscopy at High Temperatures

Abstract The adsorption of CO (1% CO/He mixture, 1 atm total pressure) on a reduced 1.4% Pd/Al 2 O 3 solid is studied in the temperature range 300–800 K by in situ Fourier transform infrared (FTIR) spectroscopy using a suitably constructed small-internal-volume infrared cell. Two main IR bands are detected above and below 2000 cm −1 , ascribed to linear and bridged adsorbed CO species on palladium atoms, respectively. The change in IR band intensities with adsorption temperature is used to determine the evolution in the coverage θ of the various adsorbed species with this parameter. The observed curves are in good accord with an adsorption model assuming a linear decrease in the heats of adsorption in step with the increase in coverage. This allows determination of the heats of adsorption of each species at various coverages. For instance, at θ≈0, the heats of adsorption are 92 and 168 kJ/mol for the linear and bridged CO species, respectively. These values decrease respectively to 54 and 92 kJ/mol at θ≈1. As previously observed on platinum-containing solids, the disproportionation reaction 2CO→C ads +CO 2 detected at high temperatures (a) limits the adsorption temperature and the partial pressures of CO, and (b) creates some changes in the surface of the palladium particles. The heats of adsorption of the adsorbed species determined according to the present experimental procedure are discussed in relation to data in the literature concerning various Pd-containing solids: monocrystals, model particles, and supported catalysts. Several experimental data, i.e., effects of aging of the solid, are presented and discussed in relation to the heats of adsorption of CO.
Periodic mesoporous organosilica functionalized sulfonic acids as highly efficient and recyclable catalysts in biodiesel production

Novel water tolerant sulfonic acid based Periodic Mesoporous Organosilicas (PMOs) having either phenylene (1a) or ethyl (1b) as bridge and methylpropyl sulfonic acid as functionalized group have been developed. The materials have been then employed in efficient biodiesel production via direct transesterification of sunflower oil, canola oil, corn oil, refined olive oil, and extracted oil from olive sludge with methanol. By comparing the catalytic performance of these acids with well-known SBA-15-PrSO3H, it was revealed that catalyst 1b bearing an ethyl bridging group is a more reactive catalytic system in biodiesel production. On the other hand, while the water adsorption experiment shows that among the described PMO functionalized acids, 1a shows more hydrophobic character, in contrast, we interestingly found that 1b consistently exhibited higher catalytic performance in biodiesel formation, which relies on a balance between hydrophobic-hydrophilic- and pore size of the mesochannels in this catalyst.