Miracle-dz/UniFAR-FTUs huggingface dataset:
A facile and novel approach for preparing monodispersed hollow aluminosilica microspheres with thin shell structures

Monodispersed hollow aluminosilica microspheres (HAMs) with thin shell structures have been successfully synthesized via a novel method. The facile strategy is simple, efficient, and highly controllable. A NaAlO2 aqueous solution is firstly employed as an alkaline solution to directly etch silica microspheres hard templates without additional surfactants to form monodispersed hollow microspheres. On the basis of the proposed formation mechanism of etching followed by co-assembly, the size of HAMs is fully dependent on the size of silica sphere hard templates.
Use of Experimental Factorial Design for Optimization of Hexavalent Chromium Removal by a Bacterial Consortium: Soil Microcosm Bioremediation

Hexavalent chromium Cr(VI) is regularly introduced into the environment through diverse anthropogenic activities. It is highly toxic, mutagenic and carcinogenic, and because of its solubility in water, chromate contamination can be difficult to contain. Bacteria can reduce chromate to insoluble and less toxic trivalent chromium Cr(III), and thus increasing attention is paid to chromate bioremediation to reduce its ecotoxicological impacts. In this study, the factorial design 23 was employed to optimize critical parameters responsible for higher Cr(VI) removal by a bacterial consortium. The factors considered were pH, temperature, and inoculum size at two markedly different levels. All three dependent variables have significant effect on Cr(VI) reduction. Optimal Cr(VI) removal by the bacterial consortium occurred at pH 9, temperature 37°C, and inoculum size OD = 3. Analysis of variance (ANOVA) showed a high coefficient of determination (R2) value of 0.984, thus ensuring a satisfactory adjustment of the second-order regression model with the experimental data. In addition, the effect of bioaugmentation of Cr(VI)-polluted soil microcosms with the bacterial consortium was investigated using the best factor levels. Contaminated soil by 20 and 60 mg/Kg of Cr(VI) showed reductions of 83% and 65% of initial Cr(VI) by the bacterial consortium, suggesting that this bacterial consortium might diminish phytoavailable Cr(VI) in soil and be useful for cleaning up chromium-contaminated sites.
OH–π and halogen–π interactions as driving forces in the crystal organisations of tri-bromo and tri-iodo trityl alcohols

The trityl alcohols bearing three bromine or three iodine atoms at the para-positions of the aromatic units, have been known for more than a hundred years. In our case these compounds have been synthesized in one-pot sequence starting from the 1,4-dihalogenobenzenes via mono-lithiation and the successive reaction with diethylcarbonate. The compounds have been crystallized from different solvent mixtures leading to one structure of bromo- (A) and three structures of iodo trityl alcohols (B–D). The inclusion of dichloromethane (C) or benzene (D) in the crystalline lattices has been observed. In all cases the OH–π and halogen–π (and in one case the halogen-halogen and CH-O weak) contacts play crucial role in the crystal organisation. The common motif of the packing is the anti parallel arrangement of the trityl alcohol molecules into infinite chains. There is the gradual change in the intermolecular interactions going from the structures A and B, where only OH–π contacts between anti-parallel molecules are observed, to C with OH–π bifurcated contacts between anti-parallel molecules and further to the structure D, where practically no OH–π contacts are observed any longer. However in the case of D the splitting of the chain with anti-parallel molecules into two anti-parallel chains with parallelly assembled molecules takes place. These OH–π chains interact further with each other either via halogen–π or/and halogen–halogen, CH–O weak interactions. The shortest contacts found are 3.429 A (1/A, Br–π) and 3.486 A (2/D, I–π) while the longest contacts are 3.558 A (1/A, Br–π) and 3.668 A (2/B, I–π). No short contacts between the included solvent molecules and triiodo trityl alcohol within the structures C and D, have been observed. The quantum chemical calculations (DFT on the M05-2X/6-311G(d,p) level) gave the following interaction energies (kcal mol−1) between two neighbouring molecules of one “OH–π chain”: −7.96 (A), −6.60 (B), −6.43 (C) and −6.45 (D), while the interaction energies via the halogen–π contacts vary from −2.17 to −3.58 kcal mol−1 (per one contact).
Modeling and experiments on diffusion and activation of phosphorus in germanium

We report on phosphorus diffusion and activation related phenomena in germanium. We have used both conventional thermal processing and laser annealing by pulsed nanosecond Nd:YAG laser. Chemical profiles were obtained by secondary-ion-mass spectroscopy, sheet resistance was estimated by the van der Pauw method, and structural defects were monitored by transmission electron microscopy. Our study covers the temperature range from 440 to 750 °C, and we were able to efficiently simulate the dopant profiles within that temperature range, taking into account a quadratic dependence of the P diffusion coefficient on the free electron concentration. To achieve that we have taken into account dopant activation dependence on temperature as well as dopant pile-up near the surface and dopant loss owing to outdiffusion during the annealing. A combined laser thermal treatment above the melting threshold prior to conventional annealing allowed the elimination of the implantation damage, so we could perceive the influence.
An X‐ray diffractometer coupled with diffuse reflectance infrared Fourier transform spectroscopy and gas chromatography for in situ and in operando characterization: an innovative analytical laboratory instrument

In heterogeneous catalysis, chemical reactions take place at the surface of the material and can be influenced by its structure. To understand better the impact of the material surface and structure on catalytic properties, it is important to characterize them simultaneously. The association of X-ray diffraction and diffuse reflectance infrared Fourier transform spectroscopy, combined in a single dedicated high-temperature and high-pressure reaction cell with an online gas chromatograph, could be the answer to this challenge. For the first time, such an analytical tool has been developed for laboratory applications. The use of this device is illustrated, and it is validated through the in situ study of the thermal decomposition of calcium oxalate.
Fast, Solvent-Free, Microwave-Promoted Friedländer Annulation with a Reusable Solid Catalyst

A fast, solvent-free method is described for the synthesis of substituted quinoline derivatives via Friedländer cyclization, employing a reusable solid catalyst (silica-propylsulfonic acid). Although it worked best under microwave irradiation (with generally more than 90% isolated yields in 30 min), the reaction was also feasible under conventional heating (with fair to good yields in about 5 h).
Soil vapor extraction system design: A case study comparing vacuum and pore‐gas velocity cutoff criteria

Soil vapor extraction (SVE) systems are typically designed based on the results of a vadose zone pumping test (transient or steady state) using a pressure criteria to establish the zone of influence (ZOI). A common problem associated with pressure based SVE design is overestimating the ZOI of the extraction well. The vacuum criteria commonly used to establish the boundary of the ZOI results in large areas with very low pore velocities and thus long cleanup times. As a result, design strategies based upon critical pore gas velocity (CPGV) have increased in popularity. The CPGV is used in an effort to loosely incorporate the effects of mass transfer limitations into the design of SVE systems. Critical pore gas velocity designs use a minimum pore gas velocity rather than minimum vacuum to identify the extent of the treatment zone of an SVE system. The CPGV is typically much larger than the pore gas velocity at the perimeter of vacuum based (ZOI) designs resulting in shorter cleanup times. In this paper, we report the results of testing performed at the Savannah River Site (SRS) to determine the influence of a vapor extraction well based upon both a pressure and pore gas velocity designmore » criteria. Results from this testing show that a SVE system designed based upon a CPGV is more robust and will have shorter cleanup times due to increased flow throughout the treatment zone. Pressure based SVE design may be appropriate in applications where soil gas containment is the primary objective; however, in cases where the capture and removal of contaminated soil gas is the primary objective, CPGV is a better design criteria. « less
Magnetic Interaction in Solvent-free DPPH and DPPH–Solvent Complexes

Magnetic interaction in solvent-free DPPH and DPPH–solvent complexes has been studied by means of measurements of the magnetic susceptibility, the proton magnetic resonance, and the low-field ESR at very low temperatures. The susceptibility of solvent-free DPPH shows a round maximum at 11 K, and then it decreases with a lowering of the temperature, no ordered state being observed. The DPPH–benzene (1 : 1) complex shows a round maximum of susceptibility at 0.65 K and antiferromagnetic ordering at about 0.40 K. The DPPH–CCl4 (4 : 1) complex shows a curious temperature dependence of the susceptibility, which is interpreted in terms of a two-magnetic sublattice model; one sublattice is in the singlet spin state, while the other is in the paramagnetic state at low temperatures except below 0.45 K. Pair interaction is dominant both solvent-free DPPH and in solvent complexes of DPPH. A theoretical approach to the ordered state of DPPH–benzene is given by taking the inter-pair interaction into account.
CRITICAL FLUX DETERMINATION IN ULTRAFILTRATION OF WASTEWATER FROM A FOOD INDUSTRY BY OPTIMIZATION METHOD

Two ultrafiltration membranes with different geometries (spiral polymeric and tubular ceramic) but similar cutoffs were used to treat wastewater from a food industry. Hydrodynamic conditions were optimized by statistical methods as a strategy to get more accurate values of the critical parameters and then to produce higher water flux and minimization of membrane fouling. The validation of the optimization method was obtained by experimental critical flux determination at critical parameters. Membrane fluxes revealed significant differences during filtration. The polymeric membrane showed an optimal flux of 45.60 Lh−1 m−2 at 3.21 bar while operating at a stable time of 11.61 h, whereas optimal flux of the ceramic membrane was 32.43 Lh−1 m−2 at 3.98 bar for 16.03 h. Experimental critical flux values were only slightly lower than optimal fluxes for both membranes, showing the validity of the statistics models applied. Negligible osmotic pressure was found on the two membranes at critical flux parameters, indicating irreversible fouling for both cases. The polymeric membrane revealed strong fouling behavior and the ceramic membrane showed a weak form; the flux decline occurred first in the polymeric membrane, whereas the ceramic membrane exhibited high stability during the filtration operations. A high degree of purification of wastewater was obtained by this membrane at critical flux conditions.
Dynamic Light Scattering of Surface Fluctuations of a Nematic Liquid Crystal

Abstract The autocorrelation function of small amplitude capillary ripples was studied as a function of temperature for para-azoxyanisole (PAA). Measurements were carried out in the temperature range of 125°-148°C with the transition temperature observed to be 135°C. We will report our results for the case of q = 252.0 cm−1. The spectra of the autocorrelation functions were fit by Lorentzian models to yield the surface tension as a function of temperature. Several “temperature jump” measurements were made wherein the current to the heaters was changed so that the equilibrium temperature at T 0 was perturbed slightly. Correlation functions were determined as the temperature increased to a new equilibrium state. Large shifts in frequency and time damping of the autocorrelation function were observed only when the temperature jump spanned the nematic-isotropic transition temperature. These results will be discussed. Equilibrium surface tension numbers are reported. The theory and practice for the light scatt.
Method Development for the Detection of Basic/Weak Basic Drugs in Hair by LCMSMS: Comparison between Methanolic and Alkaline Extraction on Real Samples

Detection of drugs in hair has become popular in recent years. The significantly long drug detection window (months) in hair has allowed the retrospective investigation and measurement of past consumption of drug. As the majority of drugs are basic, an extraction method was developed based on a methanolic solution for detection of basic/weak basic drugs in hair. It was compared with alkaline digestion (NaOH) followed by LLE. A filtration step with filtration vials was added and their materials were compared. After filtration, extracts were injected directly onto a C18 column coupled to Sciex ABI 2000 MSMS. The mobile phase was 50% methanol, 0.1% formic acid and 2 mM ammonium acetate (isocratic). Both methods were compared by applying them to real samples. Results showed that calibration was linear with r2 of 0.991-0.999 for 20 tested analytes. The matrix effect was assessed to be between 91.4%- 110.2% for 18 analytes. PTFE filter material showed better recoveries over the GMF and PVDF based filters. Stability of analytes during extraction in general was better with methanolic incubation rather than alkaline digestion. With regard to real sample recovery, 6 out of 10 analytes recovered better with alkaline digestion. In conclusion, the methanolic method is capable of extracting most basic drugs in hair samples but only part of the total incorporated drug. Therefore, these results suggest that a combination of both methods (methanolic and alkaline extractions) in hair sample processing for general detection of basic and weak basic drugs may produce better results. However, not all basic drugs are stable under alkaline digestion.
High Temperature Drying: Effect on Spaghetti Properties

The characteristics of spaghetti produced from two high temperature (HT) drying cycles, one featuring HT at the initial stages of drying (HT-A) and one featuring HT during the latter stages of drying (HT-B) were compared to spaghetti produced by low temperature (LT) drying. Both HT cycles had the advantage of greatly reduced drying time. In addition HT-A spaghetti exhibited much enhanced color intensity compared to LT spaghetti. Although HT-A spaghetti cooking properties were marginally inferior to LT spaghetti, cooking quality was still satisfactory. Spaghetti from HT-B was equal to or better than LT spaghetti in color quality while also exhibiting improved strand strength and superior cooking properties.
Relationship between structure and optical properties of lithium triborate

Measurements of the optical rotation of LiB3O5 have been carried out using a high-accuracy universal polarimeter in the temperature range 298–503 K. The results have been analyzed within the framework of a point-dipole model for the optical rotation. Though the magnitude of the rotation is very small, its sign has been clearly determined and linked to the crystallographic structure. A slight modification of the point-dipole model also permits an explanation of the values of the second-order susceptibility coefficients for second-harmonic generation.
Comparison of Continuous Blend Time and Residence Time Distribution Models for a Stirred Tank

In continuous operation, mixing in a stirred tank is often characterized by the residence time distribution (RTD) curves and the mean residence time (V/Q). The RTD is a measure of the history of the fluid element flowing through the reactor rather than a measure of the local mixing conditions inside the vessel. In this study, additional information about local mixing is obtained by taking measurements inside the vessel. The variance of concentration fluctuations from three probes (two located inside the tank and one at the outlet) is used to determine the continuous blend time (θcnts). At the limiting condition of a slow feed rate relative to the batch blend time, the CSTR is ideal, but at high flow rates the mixing inside the vessel deviates by up to 50% from the ideal case. Three design guidelines are recommended for designs where ideal mixing conditions are required. First, a line from the inlet to the outlet should pass through the impeller. Second, the feed velocity should decay to the mean impeller .
The Ground State Potential for the Chromium Dimer Revisited

Results are presented from a new theoretical study of the ground state potential curve of the chromium dimer using multiconfiguration second-order perturbation theory. A new basis set of the atomic natural orbital type isused where the construction includes correlation of the semi-core 3p orbitals and scalar relativistic effects are added using the Douglas-Kroll Hamiltonian. The active space used in the CASSCF/CASI'T2 calculations comprised 16 orbitals with 12 active electrons. The resulting ground state potential is in agreement with experiment. Computed spectroscopic constants are (with experimental values within parentheses): R e = 1.66 (1.68) A, D 0 = 1.65 (1.53 ′ 0.06) eV, ΔG 1 / 2 = 413 (452) cm - 1 . Higher vibrational frequencies are also well reproduced.
Synthesis and surface characterization of heparin‐immobilized polyetherurethanes

Novel poly(ether urethanes) containing diester groups in the side chains (PU) were synthesized from 4,4'-diphenylmethyl diisocyanate, polytetramethylene glycol, and diethyl bis(hydroxymethyl)malonate as a chain extender. The surface modification of the PU film was carried out by a hydrolysis reaction, poly(ethylene oxide) (PEO) grafting, and heparin immobilization, and the surface-modified PUs were then characterized by attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, electron spectroscopy for chemical analysis (ESCA), and a contact angle goniometer. The concentration of carboxylic acid groups introduced on the PU surfaces as determined by the rhodamine interaction method was 61 nmol/cm 2 when treated with 4N NaOH/methanol (1: 2 v/v) for 30 min and subsequently with a citric acid-methanolic aqueous solution. The amounts of heparin coupled to the carboxyl groups on the PU surfaces and to the terminus amino groups on the PU-PEO were 0.92 and 0.84 μ g/cm 2 , respectively. There was almost no heparin released from the immobilized surface of a physiological solution for 100 h, thereby indicating the strong stability of immobilized heparin.
Enhancing dry-grind corn ethanol production with fungal cultivation and ozonation

Dry-grind corn ethanol plants, the backbone of a rapidly expanding biofuel industry, generate copious amounts of stillage, the leftovers from fermentation followed by distillation. Most thin stillage is currently concentrated by flash evaporation – an energy-intensive process – blended with distillers grains, and dried to produce distillers dried grains with solubles (DDGS). Thin stillage is generated in pasteurized condition and is rich in nutrients, with a chemical oxygen demand (COD) up to 100 g/L. The initial pH of 4 and high organic content make it an ideal feedstock for fungal cultivation. This research cultivated the food-grade fungus Rhizopus microsporus var. oligosporus on thin stillage from a local dry-grind corn ethanol plant. Batch experiments in 5and 50-L stirred bioreactors showed prolific fungal growth under non-sterile conditions. COD, glycerol, and organic acids
Solvent extraction of plant pigments from leaf protein concentrate

Comparaison de l'efficacite de differents solvants organiques pour l'extraction des pigments (en particulier la chlorophylle) des concentres proteiques de feuilles de trefle ou de luzerne. Diagramme a l'equilibre de l'extraction ethanolique de la chlorophylle
INCREASING THE PHOSPHORUS SORPTION CAPACITY OF SOUTHEASTERN COASTAL PLAIN SOILS USING WATER TREATMENT RESIDUALS

Long-term animal manure applications to many sandy Coastal Plain soils has resulted in the accumulation of excess soil phosphorus (P). When soils contain excessive P concentrations, dissolved phosphorus (DP) can be desorbed with water and transported into streams and rivers via runoff and leaching. The addition of DP into nutrient-sensitive Coastal aquatic ecosystems can then stimulate aquatic weed and algae growth and accelerate eutrophication. Augmenting a soil’s P sorption capacity using alum-based water treatment residuals (WTRs) may be a new chemical-based method for increasing the soil’s capacity to retain P. Laboratory experiments were conducted to determine if WTRs mixed into Autryville (Loamy, siliceous, subactive, thermic Arenic Paleudults) and Norfolk (Fine-loamy, kaolinitic, thermic Typic Kandiudults) soils could significantly increase their P sorption capacities. Water treatment residuals were obtained on two different occasions from a North Carolina municipal surface water treatment facility. Both WTRs (G1 and G2) were composed of fine-sized river sediments that were flocculated with liquid alum [Al2(SO4)3]. Phosphorus sorption isotherms were determined on the WTRs, the soils, and soil + WTR mixtures of 2.5, 5.0, 7.5, and 10.0% (w/w). The P sorption maximums (Pmax) were determined from the linear form of the Langmuir equation. The Pmax values for G1 and G2 (175 and 85 mg P g−1, respectively) were significantly higher than the Pmax values for the Autryville or Norfolk soils (<1.0 mg P g−1). Mixing WTRs into soils increased their Pmax values several-fold (between 1.7 to 8.5 mg P g−1) relative to soils with no WTR addition. This experiment demonstrates the feasibility of using alum-based WTRs to increase a sandy soil’s ability to sorb more P. Our results suggest that WTR incorporation into sandy soils has the potential to be a new chemical-based best management practice (BMP) for reducing off-site P transport.
OXIDATIVE STRESS ALTERS BLOOD-BRAIN BARRIER INTEGRITY

The blood-brain barrier (BBB) is located at the level of the cerebral microvasculature and is critical to maintain central nervous system (CNS) homeostasis. The tight junction (TJ) protein complexes between endothelial cells at the BBB are primarily responsible for limiting paracellular diffusion of substances from the blood to the CNS. The BBB’s functional integrity is compromised in a number of disease states which affect the CNS, suggesting BBB dysfunction causes or contributes to many diseases of the CNS. A common component of most of these diseases is oxidative stres. Oxidative stress is associated with hypoxia-reoxygenation (HR) and peripheral inflammatory pain (PIP). Both HR and PIP have been shown to compromise BBB functional integrity. Using in vivo rat models of HR and PIP, we examined the role of ROS on BBB permeability as well as the TJ protein occludin using the free radical scavenger tempol. First, we subjected rats to HR with or without pre-treatment with tempol (200 mg/kg). We showed that tempol prevents up-regulation of the cellular stress marker heat shock protein 70 at the BBB during HR. Next we showed tempol reverses HRmediated BBB permeability increase to C-sucrose, a marker of BBB paracellular permeability. Tempol also attenuated changes in the structure and localization of occludin, suggesting ROS produced during HR alter occludin and lead to disruption of BBB. We then investigated whether ROS production have similar effects on occludin and BBB permeability during PIP by administering 3% λ-carrageenan into the hind paw of