Miracle-dz/UniFAR-FTUs huggingface dataset:
Propane Dehydrogenation on PtSnNa/AlSBA-15 Catalyst：Influence of Tin as a Promoter

PtSnNa/AlSBA-15 catalysts with different amounts of Sn were prepared for propane dehydrogenation. The cata- lysts were characterized by XRF, BET, H2 chemisorption, NH3-TPD, H2-TPR, and TPO techniques. Test results indicated that the presence of tin not only modified the acid function and the interfacial character between metal and support, but also reduced the coke deposition effectively. Among these catalysts investigated thereby, the PtSn(0.7%)Na/AlSBA-15 catalyst had the best catalytic performance in terms of propane conversion and stability. With the continuous addition of Sn, more amounts of Sn 0 species appeared, which was unfavorable to the reaction. The PtSn(0.7%)Na/AlSBA-15 catalyst was para- metrically characterized in order to obtain necessary information to integrate the process operating conditions. A weight hourly space velocity of 3 h -1 , a reaction temperature of 610 ℃ and a H2/C3H8 molar ratio of 0.25 were found to be optimum
Spray drying handbook

Part 1 Basic principles, definitions: spray drying fundamentals - process stages and layouts representation of sprays drying principles, heat and mass balances, thermal efficiency spray dryer components specification and design of spray dryers. Part 2 The process stages of spray drying: atomization spray-air contact drying of droplets separation and recovery of dried product. Part 3 Operational practice: control systems operational measurements. Part 4 Survey of auxiliary equiipment. Part 5 Applications of spray drying in industry: applications in the chemical industry the food industry pharmaceutical-biochemical industry application in industries utilizing chemicals from timber applications in the offal and fish industries Part 5 Applications in environmental control: systems for meeting particulate emission standards systems for meeting odour emission standards systems for toxic gas removal. Part 6 Appendices: unit conversion tables temperature conversion tables properties of dry air humid heat-humidity relation for air-water vapour system at atmospheric pressure latent heat of vapourization-temperature relation sieve sizes.
To Sonicate or Not to Sonicate PM Filters: Reactive Oxygen Species Generation Upon Ultrasonic Irradiation

In aerosol research, a common approach for the collection of particulate matter (PM) is the use of filters in order to obtain sufficient material to undertake analysis. For subsequent chemical and toxicological analyses, in most cases the PM needs to be extracted from the filters. Sonication is commonly used to most efficiently extract the PM from the filters. Extraction protocols generally involve 10–60 min of sonication. The energy of ultrasonic waves causes the formation and collapse of cavitation bubbles in the solution. Inside the collapsing cavities the localized temperatures and pressures can reach extraordinary values. Although fleeting, such conditions can lead to pyrolysis of the molecules present inside the cavitation bubbles (gases dissolved in the liquid and solvent vapors), which results in the production of free radicals and the generation of new compounds formed by reactions with these free radicals. For example, simple sonication of pure water will result in the formation of detectable levels of hydroxyl radicals. As hydroxyl radicals are recognized as playing key roles as oxidants in the atmosphere the extraction of PM from filters using sonication is therefore problematic. Sonication can result in significant chemical and physical changes to PM through thermal degradation and other reactions. In this article, an overview of sonication technique as used in aerosol research is provided, the capacity for radical generation under these conditions is described and an analysis is given of the impact of sonication-derived free radicals on three molecular probes commonly used by researchers in this field to detect reactive oxygen species (ROS) in PM. Copyright 2014 American Association for Aerosol Research
Synergism of Hydrogen and Oil Composition in Noncatalytic Upgrading of Petroleum Residues

Synergism of hydrogen and composition of oils in noncatalytic upgrading of different petroleum residues were analyzed. Residues were upgraded under temperature of 400°C and initial pressure of 4 MPa for 20 min in the presence of hydrogen or nitrogen, respectively. In addition, anthracene was used as chemical probe to quantify the hydrogen-donating ability of the three feedstocks and the contribution of hydrogen gas. Results show that hydrogen has better synergism with the residue that contains more naphthenic aromatic structure, heteroatom, and metals. Moreover, hydrogen activation possibilities limit the effect of the hydrogen solubility of the oils on upgrading.
RETRACTED ARTICLE: Distribution of carbon, nitrogen, carbohydrate and calcium carbonate in aggregates of histosols in Shahrekord, Iran

Soil organic matter and its components play a key role in the stabilization of soil aggregates. This study aimed to investigate the distribution of organic carbon (OC), total nitrogen (TN), hot-water extractable (HWE) and dilute acid extractable (DAE) carbohydrates and CaCO3 in water-stable aggregates in histosols of Shahrekord, Iran. Additionally, correlations between aggregate stability (mean weight diameter (MWD) values) and mentioned characters were also examined. Results showed that at all depths in all 18 profiles, larger aggregates contained more OC, TN and carbohydrate content than the smaller aggregates, whilst CaCO3 had the opposite trend. OC, TN and carbohydrate fractions followed a consistent similar trend by aggregate size. The positive correlation between OC and TN within the aggregates was considerable. OC, TN, carbohydrate fractions and MWD significantly (P < 0.01) decreased with depth. Average concentration of CaCO3 was almost the same in aggregates <4 mm at all depths. We observed very low values of ratios HWE:OC and DAE:OC in the study site. OC, TN and carbohydrate fractions each gave highly or very highly significant correlations with aggregate stability. We obtained significant, but weak negative correlation of CaCO3 with aggregate stability (P = 0.05; r = −0.23), implying that CaCO3 is a disaggregating agent in these histosols.
A novel protonated hexatungstoplatinate(IV), Na5.5[H2.5PtW6O24]·17H2O

The novel protonated hemiundecasodium hemipenta­hydrogen hexatungstoplatinate(IV) heptadecahydrate, Na5.5[H2.5PtW6O24]·17H2O, crystallizes in the triclinic system in space group P\overline 1. The protonated O atoms were identified by considering three factors: inter-polyanion hydrogen bonds, elongation of W—O(H) bond distances, and bond angles of W—O(H)—W. The [H2.5(PtW6O24)]5.5− polyanion has no inversion symmetry, and it forms a dimer, viz. [H5(PtW6O24)2]11−, via five strong hydrogen bonds.
CALCULATION OF THE BINARY INTERACTION AND NONRANDOMNESS PARAMETERS OF NRTL, NRTL1, AND NRTL2 MODELS USING GENETIC ALGORITHM FOR TERNARY IONIC LIQUID SYSTEMS

One of the most important applications of thermodynamics is the accurate prediction of fluid phase equilibria problems related to real chemical engineering processes. Various equations of state as well as activity coefficient models have been developed for such calculations with many interaction, size, and randomness parameters, which should be optimized based on powerful and effective computational methods. Leading to globally optimal values, genetic algorithm (GA) as a powerful and effective tool can be used for prediction of the interaction parameters of thermodynamic models in complex liquid-liquid equilibrium (LLE) systems. It requires only lower and upper bounds for the interaction parameters and the necessary initial guesses are produced automatically. In the present work, based on the GA method, a global optimization procedure is introduced for calculation of the binary interaction and nonrandomness parameters of NRTL, NRTL1, and NRTL2 activity coefficient models for 20 ternary aromatic extraction systems containing 16 different ionic liquids at various temperatures. The values of the parameters along with the root-mean-square deviations (rmsd) are reported. The results, in terms of rmsd for NRTL, NRTL1, and NRTL2 models, are very satisfactory, with global values of 0.0031, 0.0020, and 0.0053 for 187 tie-lines respectively. The obtained rmsd values for the NRTL model using the GA method are better than those reported in the literature. The rmsd results for the three studied models show that NRTL1 can handle the LLE calculations with more accuracy than the original NRTL and NRTL2 activity coefficient models.
Effective embedding of liposomes into polyelectrolyte multilayered films: the relative importance of lipid-polyelectrolyte and interpolyelectrolyte interactions

The layer-by-layer (LbL) self-assembly of polyelectrolytes has emerged as a powerful and versatile strategy for engineering (bio)surfaces with active compounds. One possibility to engineer such films is to dope them with nanoparticles or with intact vesicles as carriers filled with the compounds of interest. In our previous studies we demonstrated that intact vesicles stabilized by poly-L-lysine (PLL) coating can be embedded in polyelectrolyte multilayer films made from the combination of either poly-L-glutamic acid (PGA) and poly(allylamine hydrochloride) (PAH) or from the combination of hyaluronic acid (HA) and PLL. These findings were empirical and not correlated to the interaction mode between PLL decorated vesicles (PLL-Lip) with the multilayer film. In order to produce robust and stable multi-layered nanocoatings containing intact vesicles, one has to understand how PLL-coated vesicles are integrated in the LbL architecture. To that aim, vesicle adsorption on three kinds of films, namely (PAH/PSS)12, where PSS stands for poly-(4-styrenesulfonate), (PAH/PGA)12, and (PLL/HA)12 was studied. PLL-Lip adsorption strongly depends on the interactions between PLL with both the vesicles and the polyanions used to form polyelectrolyte multilayers as was shown by direct evidence with confocal and atomic force microscopy as well as by the investigation of the interaction between PLL-Lip with the three polyanions in solution, namely HA, PGA and PSS. The latest was investigated by means of isothermal titration microcalorimetry. As a result, PSS in solution is able to desorb PLL from PLL coated liposomes, and on the other hand, PGA and HA can adsorb on PLL-stabilized vesicles without desorbing or inducing only partial desorption of the pre-adsorbed PLL. As a consequence, the (PLL/HA)12 film was found to be the best system among the three investigated combinations of polycations/polyanions for vesicle entrapment. The amount of entrapped vesicles is then proportional to the number of vesicle deposition steps and is increased for liposomes with higher charge. The release of a dye encapsulated in the entrapped vesicles could be induced by temperature changes which shows that for the HA-PLL combination of polyelectrolytes, the embedded vesicles retain their integrity below the main phase transition temperature. The temperature increase leads to fast leakage of liposome cargo while the film structure is not changed (up to 45 °C) suggesting that the lipidic bilayer is destabilized by ionic contacts with a polyelectrolyte network of the film. The latest is supported by the fact that within increase of vesicle negative charge, the stability of film-embedded vesicles is decreased whereas stability of these vesicles in solution is increased.
Developments in enzyme immobilization and near-infrared Raman spectroscopy with downstream renewable energy applications

This dissertation focuses on techniques for (1) increasing ethanol yields from saccharification and fermentation of cellulose using immobilized cellulase, and (2) the characterization and classification of lignocellulosic feedstocks, and quantification of useful parameters such as the syringyl/guaiacyl (S/G) lignin monomer content using 1064 nm dispersive multichannel Raman spectroscopy and chemometrics.
Elucidation of the structure of cellulolytic enzyme lignin

Abstract Cellulolytic enzyme lignin (CEL) and milled wood lignin (MWL) were prepared by three different ball-milling methods. The structure of CEL at various yields was elucidated and compared with MWL using wet chemical analysis, FTIR and solution-state NMR techniques. Results show that ball milling of wood degrades β-O-4 structures in lignin. However, even after extensive ball milling, less than 25% of the β-O-4 structures were degraded. The extent of degradation was less for softwood than for hardwood lignin. Extractable lignin yield, either MWL or CEL, was the best way to assess the extent and effect of ball milling. CEL is preferred over MWL, as it can be isolated in higher yield with less degradation. CEL was isolated at yields ranging from 20% to 86%. Over this range the CEL had similar structures, suggesting that lignin in the secondary wall is uniform in structure. The residual enzyme lignin (REL) was structurally different from CEL and may originate mainly from the middle lamella. In this paper we propose a new procedure for the isolation of lignin for use in structural studies, whereby wood is sufficiently milled and successively extracted to produce three lignin fractions representing the total lignin in wood.
Utilization of Fe3+/Fe2+ Redox for the Photodegradation of Organic Substances over WO3 Photocatalyst and for H2 Production from the Electrolysis of Water

WO3 is a visible-light-responsive photocatalyst, but the potential of its conduction band is not negative enough to produce H2 from water or to reduce O2 in the photodegradation reaction of various waste organic materials, environmental pollutants, and biomass. The activity of WO3 for the photodegradation of various organic substances into CO2 was markedly enhanced by the addition of Fe3+, mainly due to the electron-accepting effect of the reduction of Fe3+ to Fe2+. WO3 in the presence of Fe3+ was more active than TiO2 even under ultraviolet-visible light for the degradation of lower-molecular-weight organic substances. The Fe2+ generated in the photocatalytic reaction could be oxidized to Fe3+ by means of a hybrid system of electrolysis and photocatalysis accompanied by the production of H2 from water at a low external bias (<1 V).
Anchoring ultra-fine TiO2–SnO2 solid solution particles onto graphene by one-pot ball-milling for long-life lithium-ion batteries

A low cost, up-scalable and one-pot wet-mechanochemical approach is designed for fabricating TiO2–SnO2@graphene nanocomposites where TiO2 and SnO2 solid solution nanoparticles are evenly anchored on graphene sheets. As an anode material of lithium ion batteries (LIBs), the as-prepared nanocomposites deliver a superior rate performance of 388 mA h g−1 at 1.5 A g−1 and an outstanding reversible cycling stability (617 mA h g−1 at 0.4 A g−1 after 750 cycles, 92.2% capacity retention), due to the synergistic effects contributed from individual components, i.e., high specific capacity of SnO2, excellent conductivity of 3D porous graphene networks, good rate capability and structural stability of TiO2 structures.
Relative susceptibility of forages to heat damage as affected by moisture, temperature, and pH

Abstract Heat damage in forage material was investigated under various controlled conditions of time, moisture, temperature, and pH with acid-detergent insoluble nitrogen as an assay of the extent of damage. Heat damage took place at 60 C in a 24 hr heating damage took place when moisture ranged from 20 to 70%. Susceptibility of 11 forages were compared. There were large differences in susceptibility which appeared unrelated to specie, nitrogen content, or initial insoluble nitrogen content.
CORRELATION OF ELECTRON SPIN RESONANCE, NUCLEAR QUADRUPOLE RESONANCE, REFLECTANCE AND MAGNETIC PARAMETERS OF Ti (II, III), V (II, III &IV) AND Cr (III) COMPLEXES: A DFT STUDY

DFT implemented by ADF2010.02 was applied to calculate and correlate 14 ESR, NQR, reflectance and magnetic parameters of the first transition metal ion complexes. Commands like Single Point, LDA, Default, Spin Orbit, Unrestricted, None and Collinear were applied to the software using DZ or TPZ Basis sets.36 complexes such as [TiX4] - (X=F, Cl, Br, I), [TiX4] 2- (X=F, Cl, I), [TiX6] 3-,4- (X=F, Cl, Br I),[Ti(OH2)4] 2+,3+ , [VF4] 0,1- (X=F, Cl, Br I), [VX6] 4- (X = F, Cl, Br I), [V(H2O)6] +2 , [CrX6] 3- (X= F, Cl, Br, I, CN) and [Cr (NH3)] 3+ having both the regular (Td, Oh) and the distorted stereochemistries (C1, D4h , D6h , D12 and S4) were selected to carry out all the computations in the gas phase. In [TiX6] 4- (X= Br, I), LDA was replaced by GGABP. Spin Polarization was kept equal to the number of unpaired electrons present in the metal ions respectively. All the complexes possessed a Nysom symmetry and definite Pre-optimization . The software gave ESR (g11, g22, g33, giso, a11, a22, a33, Aten ), NQR [, q11, q22, q33, NQCC] and optimization parameters [bonding energy, total energy having contributions from LDA and GGA components]. Two more ESR parameters [H^, ΔEhf] were calculated from these parameters. Also, two Reflectance parameters [ complex, % covalent character] were obtained from the giso parameter. Again, five magnetic parameters [soc, t, net, t2g electron delocalization and its constant k] were derived from ESR and Reflectance parameters. Lastly, the Laplace equation was verified from the NQR parameters (q11, q22, q33,). The values of the ESR parameter like t2g electron delocalization constant (k) agreed well with the Reflectance parameter namely Nephelauxetic ratio (35) because both determine the % covalent character in the complexes. The values of all the parameters calculated by the selective use of 18 relations would change with the change in oxidation states of the metal ions
Properties of Urea-Formaldehyde Resin Adhesives with Different Formaldehyde to Urea Mole Ratios

As a part of abating the formaldehyde emission of urea-formaldehyde (UF) resin adhesive by lowering formaldehyde to urea (F/U) mole ratio, this study was conducted to investigate properties of UF resin adhesive with different F/U mole ratios. UF resin adhesives were synthesized at different F/U mole ratios of 1.6, 1.4, 1.2, and 1.0. Properties of UF resin adhesives measured were non-volatile solids content, pH level, viscosity, water tolerance, specific gravity, gel time and free formaldehyde content. In addition, a linear relationship between non-volatile solids content and sucrose concentration measured by a refractometer was established for a faster determination of the non-volatile solids content of UF resin. As F/U mole ratio was lowered, non-volatile solids content, pH, specific gravity, water tolerance, and gel time increased while free formaldehyde content and viscosity were decreased. These results suggested that the amount of free formaldehyde strongly affected the reactivity of UF resin. Lowering F/U mole ratio of UF resin as a way of abating formaldehyde emission consequently requires improving its reactivity.
Cyclohexadienes from the rearrangement of O-aroyl-N-acetyl-N-(2,6-dimethylphenyl)hydroxylamines. Reaction in aqueous solution to meta- and para-substituted 2,6-dimethylacetanilides

O-Aroyl-N-acetyl-N-(2,6-dimethylphenyl)hydroxylamines (aroyl = benzoyl, 3-nitrobenzoyl, and pentafluorobenzoyl) rearrange in acetonitrile to 1,5-dimethyl-5-aroyloxy-6-N-acetyliminocyclohexa-1,3-dienes that can be isolated as pure compounds. These cyclohexadienes react in aqueous solutions, producing m-aroyloxy- and m-hydroxy-2,6-dimethylacetanilides in an H+-catalysed reaction and the corresponding para products in a non-catalysed reaction. Analysis of the effect of the aroyloxy group suggests that the latter reaction involves heterolysis to a reactive, non-selective, ion pair that collapses to the para product, or reacts at this position with water. The meta products arise from the N-protonated cyclohexadiene reacting with solvent in a conjugate addition to give the meta-substituted phenol, or in an intramolecular reaction with the carbonyl group to give the rearranged ester. This latter reaction is proposed to proceed via an intermediate 1,3-dioxolan-2-ylium ion. The nucleophiles azide, phenylsulfinate and the methyl thioglycolate anion react in a bimolecular fashion to give meta-substituted 2,6-dimethylacetanilides. With phenylsulfinate this requires H+, while methyl thioglycolate anion reacts with the neutral cyclohexadiene. Azide exhibits reaction by both processes. These reactions are proposed to involve conjugate additions, either to the N-protonated cyclohexadiene, or, with better nucleophiles, directly on the neutral compound. These cyclohexadienes model intermediates that may form during the metabolism of certain carcinogenic amines. These results establish the presence of three electrophilic species capable of reacting with cellular nucleophiles—the highly reactive and non-selective cation formed in the heterolysis, the less reactive and more selective N-protonated species, and the neutral cyclohexadiene itself. The last electrophile is relatively unreactive, but can be a target of very good nucleophiles such as thiol anions.
The crystal and molecular structure of firefly d(−)-luciferin

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Separation of Polyvinyl Chloride from Plastic Mixture by Froth Flotation after Surface Modification with Ozone

Selective modification by ozonation for the surface of polyvinyl chloride (PVC) was evaluated to separate PVC from the other plastics, polyethylene terephthalate (PET), polycarbonate (PC) and polymethyl methacrylate (PMMA), with almost the same density as PVC by the froth flotation process. Ozonation could selectively decrease the contact angles of flexible PVC from 87.5 degrees to 68.4 degrees and rigid PVC from 90.3 degrees to 66.9 degrees, whereas little decreases in the contact angle were observed for other plastics. This would be due to the replacement of the chloride group on the surface of PVC, into hydrophilic functional groups; carbonyl, carboxyl and ester group. The PVC was successfully separated from the other plastics by the froth flotation process after the selective surface modification by ozonation.
Steam explosion experiments with single drops of iron oxide melted with a CO/sub 2/ laser. Part II. Parametric studies

The steam explosion experiments performed with single drops of molten iron oxide melted with a CO/sub 2/ laser, described in Part I of this report, were extended here. The following major parameters were varied: ambient pressure, water temperature and subcooling, melt temperature,and melt composition. Also, a few scoping experiments were performed to explore the effects of changing the nature of the coolant, and the viscosity of the melt. As each of the four major parameters was varied, thresholds could be located beyond which explosions were suppressed. However, in general, the explosions could be reinitiated by increasing the magnitude of the triggering pulse. The effects of increasing the ambient pressure up to 1.12 MPa were faster and finer melt fragmentation, and faster and more complete transfer of heat from melt to water. Moreover, triggering became easier over the range of ambient pressure between about 0.15 MPa and approximately 0.7 MPa.