Miracle-dz/UniFAR-FTUs huggingface dataset:
Investigation of Stabilizing Agents in Thin Sol-Gel Zirconium Oxide Anti-corrosion Coatings on Iron Materials

Abstract Thin protective zirconium oxide coatings prepared via sol-gel with zirconium propoxide and acetyl acetone (acac) or hydroxypropyl cellulose as stabilizers have been successfully deposited onto iron substrates at low temperature. Electrochemical current density vs. potential scans showed a reduction of the iron dissolution current density and coating porosity in comparison to uncoated iron, with a strong decrease of these parameters around 5 orders of magnitude for a HPC concentration = 0.004 g/l. This result is expected as the steric effect of HPC. A mixed oxide layer of zirconium and iron was observed in SIMS depth profiles. The mixed oxide layer thickness showed a dependence on the acac molar ratio. Increases of acac shorted the overall film thickness, while the mixed oxide layer was thicker. ZrO2-HPC coatings displayed however, a thicker mixed oxide layer and additional increases of the zirconium intensity direct onto substrate surface. So a higher interdiffusion of zirconium into deeper layers and of iron towards coating surface was reached. XRD revealed that the mixed oxide layer is localized between the substrate and coating surface and possess crystalline structure. At a HPC concentration = 0.004 g/l no ZrO2 reflexes could be detected. ZrO2 crystals of 70 nm size were identified by TEM in ZrO2-acac coatings. However, ZrO2-HPC films showed an amorphous structure constituted of ZrO2 and iron oxide containing nanocrystalline zirconium oxide particles immersed in the mixed oxide layer. The crystals (monoclinic 112) size was between 5 and 10 nm. This result explains why there were not zirconium oxide reflexes visible in the XRD analysis. Obviously the ZrO2 crystalline particles are too small (less than 10 nm) to be detected by XRD so they appear as amorphous material [83]. The particles are immersed in a compact and amorphous mixed oxide matrix. The correlation between growth of the mixed oxide phase and decrease of dissolution current density suggests that it is the mixed oxide phase with zirconium nanoparticles that is responsible for the reduction of film porosity and the good corrosion protection properties of the films.
Inhibition of cellulase, β‐glucosidase, and xylanase activities and enzymatic hydrolysis of dilute acid pretreated wheat straw by acetone‐butanol‐ethanol fermentation products

Simultaneous saccharification and fermentation has been regarded as a promising process for bioconversion of lignocellulosic biomass to acetone‐butanol‐ethanol (ABE); however, there exits potential inhibition of cellulase, β‐glucosidase, and xylanase by the fermentation product(s) due to the combination of enzymatic hydrolysis and microbial fermentation in one vessel. The effects of ABE fermentation products including acetone, butanol, ethanol, acetic acid, and butyric acid, individually and in a combination, on the cellulase, β‐glucosidase, and xylanase activities and enzymatic saccharification of dilute acid pretreated wheat straw (WS) were studied. The experimental results showed that butanol and mixture of inhibitor compounds strongly depressed cellulolytic and hemicellulolytic activities, and no synergistic inhibiting effect between inhibitors on enzyme activities was observed. Saccharification of pretreated WS was mainly affected by butanol and temperature. Moreover, preincubation of enzyme solutions with inhibitors mixture for 72 h decreased cellulase and xylanase activities by 15–25% at the three temperatures examined (30, 37, and 50°C), and a significant decrease (64%) in β‐glucosidase activity was found at 50°C. © 2013 American Institute of Chemical Engineers Environ Prog, 33: 497–503, 2014
Tween 20-modified poly(vinyl chloride) exhibits enhanced blood-compatibility

Poly(vinyl chloride) (PVC) resin was modified by grafting the non-ionic surfactant poly(oxyethylene 20 sorbitan) monolaurate (Tween® 20) using isocyanate chemistry. PVC was aminated using ethylenediamine and coupled with hexamethylene diisocyanate. Tween 20 was then reacted with the polymer, resulting in the grafting of the surfactant. The polymer modification was confirmed using infrared and X-ray photo-electron spectroscopy. Films of modified polymer were cast from a solution of tetrahydrofuran. The surface of films prepared from the modified polymer showed increased hydrophilicity as evidenced by contact-angle measurements. The solid/water free energy of the modified polymer surface was nearly a quarter of the energy of the bare PVC surface. Static platelet adhesion studies using platelet-rich plasma demonstrated significantly reduced adhesion onto a modified PVC surface compared with unmodified PVC. Data obtained demonstrate that modification of polymers with Tween 20 may be an interesting way of imparting protein- and cell-repelling characteristics to them, thereby improving their blood-compatibility. Copyright © 2005 Society of Chemical Industry
Rapid Crystallization Process Development Strategy from Lab to Industrial Scale with PAT Tools in Skid Configuration

Batch cooling crystallization is a commonly used separation and purification step in the pharmaceutical industry. Various properties of the crystalline product from a batch crystallizer can have a strong impact on the efficiency of downstream processes such as filtration and drying, on the formulation process and on the dissolution behaviour of the drug. Development of the crystallization processes presents a major challenge in the process development of an active pharmaceutical ingredient (API). Therefore, it is beneficial to develop a rapid crystallization process development strategy to industrial scale. In this paper we present a strategy for rapid process development and apply this strategy for androsta-1,4-diene-3,17-dione, cyclic 17-(2,2-dimethyltrimethylene acetal), a pharmaceutical intermediate produced by Merck Sharp and Dohme. The major advantages of the strategy are that there is no requirement of the crystallizer design modification, the calibration of the process analytical technology (PAT) .
Momentum transfer in a horizontal liquid‐jet ejector

The performance of a horizontal liquid-air ejector system was greatly enhanced by creating mixing shock. Principles of macroscopic momentum and energy balances were employed to define an overall loss factor which was found to be a useful correlating parameter in the case of homogeneous bubble flow. Empirical correlations are proposed to predict mass ratio as a function of different parameters.
Classical resonance analysis in conservative models of infrared absorption

Presentation d'une forme independante du temps pour l'analyse classique de la resonance a l'aide de modeles conservatifs lors de l'absorption IR d'un rayonnement (laser) par des molecules (HF). Etudes par trajectoires pour montrer que l'analyse de Chirikov (modele du pendule) est utilisable a plusieurs niveaux d'approximation et qu'elle est avantageuse. Relation entre plusieurs formes de modeles conservatifs a l'aide de transformations canoniques. Presentation d'une transformation de jauge pour relier l'approximation dipolaire a la forme standard de l'hamiltonien d'interaction
Chemical space as a source for new drugs

The chemical space is the ensemble of all possible molecules, which is believed to contain at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This review summarizes the development of the chemical space concept from enumerating acyclic hydrocarbons in the 1800's to the recent assembly of the chemical universe database GDB. Chemical space travel algorithms can be used to explore defined regions of chemical space by generating focused virtual libraries. Maps of the chemical space are produced from property spaces visualized by principal component analysis or by self-organizing maps, and from structural analyses such as the scaffold-tree or the MQN-system. Virtual screening of virtual chemical space followed by synthesis and testing of the best hits leads to the discovery of new drug molecules.
EFFECT OF MAGNETIC FIELD ON BLOOD FLOW THROUGH AN ARTERY: A NUMERICAL MODEL

В этой статье мы исследовали нестационарное течение крови, рассматривая ее несжимаемой ньютоновской проводящей жидкостью в прямом сегменте эластичной артерии под воздействием однородного поперечного магнитного поля. Проблема решалась численно в приближении модели локального течения. Были исследованы эффекты синусоидального изменения формы стенки и пульсирующего градиента давления. Для анализа течения использовалась неявная схема. Реологические параметры крови, доступные из научной литературы, были использованы для моделирования различных участков кровеносной системы. Графически представлено влияние эффектов движения стенок и магнитного поля на профиль скорости и натяжение стенок сосудов, а также на расход крови от времени. Было показано, что скорость движения крови и натяжение стенок уменьшаются с усилением магнитного поля. Исследование представляет интерес для врачей, поскольку влияние внешнего магнитного поля может контролировать течение крови. Результаты могут быть полезны для лечения болезней артерий типа артериальной
Understanding Potentials and Restrictions of Solvent‐Free Enzymatic Polycondensation of Itaconic Acid: An Experimental and Computational Analysis

1 SPRIN S.p.a. c/o BIC Incubatori FVG, Via Flavia 23/1, 34148, Trieste (TS), Italy 2 Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Piazzale Europa 1, 34127, Trieste (TS), Italy * Corresponding author: prof. Lucia Gardossi, email: gardossi@units.it, fax: +39 040-52572 § Current address: University of Natural Resources and Life Sciences, Vienna, Department for Agrobiotechnology IFA-Tulln, Institute for Environmental Biotechnology, Konrad Lorenz Strasse 20, A-3430 Tulln an der Donau, Austria. ψ Current address: Institute of Chemistry Timisoara of Romanian Academy, Mihai Viteazul 24, 300223 Timisoara, Romania
Intra- and Inter-Frame Differential Doppler Optical Coherence Tomography

Spectrometer based optical coherence tomography suffers from fringe washout for fast flow, a drawback for flow visualization, which is of interest for both lable-free optical angiography and flow quantification. We presented a method, which can be used to contrast very fast flows, while maintaining relatively low A-scan rates. It is based on introducing a phase shift of π during acquisition such that the interference fringes associated to moving sample structures are recovered depending on the axial velocity. This enables the use of slower line scan cameras for measuring the fast blood flows within the large vessels in the region of the optic nerve head, while keeping good sensitivity. Furthermore it can be used to contrast the fast moving structures by attenuating the static and slower moving tissue signals. A drawback is still the narrow velocity bandwidth, which is not optimal for providing optical angiography for the full vascular plexus. Nevertheless, it could be of value for following fast dynamic changes, as for example in optical elastography. We introduce different variants of this method, based on intra-frame phase switching, as well as between consecutive A-scans and B-scans, which are then pairwise summed. A phase shift of π between summed scans is in fact equivalent to subtraction of both in general complex valued scans. Analyzing complex signal differences between successive B-scans allows in particular contrasting very slow flows of the capillary network. After setting the theoretical framework we show proof-of-principle measurements with a piezo mirror, as well as in vivo measurements of the human retina for the different intraframe phase shifting schemes. We further show the capability to contrast the parafoveal capillary structure with the differential inter B-scan method and discuss its limitations. Improvement of the sensitivity might be achieved by increasing the number of B-scans to be used for calculating the signal differences, as well as by increasing the sampling density. Care must then be taken for in vivo imaging to keep the total measurement time still sufficiently small, typically a few seconds. The method may proof as a valuable diagnostic tool, as several retinal diseases will manifest at an early stage in capillary disorders.
Primary vacuum pumps for the fusion reactor fuel cycle

The primary vacuum system for a tokamak‐type controlled thermonuclear reactor with 1‐GW thermal output is analyzed. The need for recovery, purification, and recycling of deuterium–tritium (D–T) fuel to the reactor leads to the following basic requirements for vacuum pumps at the reactor exhaust: effective pumping speed ∼250 m3 s−1; inlet pressure ∼0.1 Pa; outlet pressure ≥10 Pa (at full flow rate of ∼25 Pa m3 s−2); compatibility with tritium, nuclear radiation, static and dynamic magnetic fields, mechanical shock, and up‐to‐air accidents; and no contamination of pumped gases (primarily D–T and 4He) by vacuum pump media such as lubricants, operating fluids (vapors), or gases other than D–T and 4He. Based on present experience, the turbomolecular pump appears suitable. It would, however, require a substantial development effort both in technology and unit size to meet the requirements. There remains some doubt about its compatibility with mechanical shock, radiation, magnetic fields, and sudden up‐to‐air ac.
Fluid simulation of plume head-on collision dynamics during pulsed laser ablation

Expansion dynamics of plume after irradiation of the target material is essential to prepare nanoparticles by pulsed laser ablation and it can be modified by collision of two plumes. In the present paper, effect of head-on collision on the expansion dynamics is discussed by numerical simulation based on the fluid dynamics and compared with the experimental results of plume emission. Suppression of plumes by collision with counter plume observed by experiment is reproduced by numerical simulation. Results of the numerical calculation indicate that shockwave induced by the irradiation of the opposite target suppress vapor expansion. The vapors do not mix around the center of the targets when the two targets are irradiated simultaneously and unstable flow is seen when delay between laser pulses was applied for irradiation of two targets. The results of the numerical simulation suggest that formation of combined and alloy nanoparticles are expected for former and latter cases.
Direct electron injection from electrodes to cytochromeP450cam in biomembrane-like films

Direct, reversible, electron transfer has been demonstrated between electrodes and native cytochrome P450 cam (cyt P450 cam ) in lipid films. Electron injection directly from electrodes into the haem Fe III of cyt P450 cam has been confirmed by the influence of the known reaction of cyt P450 cam Fe II with CO on the voltammetric midpoint potential. Analysis of square wave voltammograms suggested a distribution of enzyme formal potentials in the films. With oxygen present, more than one electron was injected into the enzyme in films, mimicking in vivo electron acceptance by cyt P450Fe III and cyt P450Fe II –O 2 during catalytic oxidations. Cyt P450 cam films also catalysed electrochemically driven reduction of trichloroacetic acid in anaerobic solutions. These stable enzyme–lipid films may find applications in fundamental biochemical and toxicity studies, biocatalysis and biosensors.
Optimal Experimental Design for Parameter Estimation in Unstructured Growth Models

A method of optimal experimental design for parameter estimation in unstructured growth models is presented. The approach is based on a method suggested by Munack (1991) for application in fed‐batch processes. In a critical analysis of this method, special emphasis is given to the model validity, because unstructured growth models often are not valid under transient conditions. In consequence, a combined object function has been introduced, which considers model validity and the accuracy of the kinetic parameters to be estimated. The application of this method for fed‐batch processes leads to satisfactory results. Investigations of different fed‐batch strategies regarding model validity and the quality of parameter estimation are presented. In addition, an experimental verification has been performed with fermentations of the yeast Trichosporon cutaneum.
Implementação em elementos finitos das equações de pressão e saturação para simulação de fluxo bifásico em reservatórios de petróleo deformáveis

A injecao e extracao de fluidos de um reservatorio de petroleo causam variacoes de pressoes, temperatura e saturacoes, que podem afetar o estado de tensoes, levando a deformacoes na rocha reservatorio e modificando sua porosidade e permeabilidade, bem como afeta as rochas vizinhas. Trata-se, portanto, de um problema acoplado onde o fluxo de fluidos no reservatorio e o comportamento geomecânico da rocha se influenciam mutuamente. Isto pode levar a ocorrencia de problemas como compactacao e subsidencia, fraturamento hidraulico e reativacao de falhas. Consiste em um problema acoplado hidromecânico que pode ser representado por um sistema nao-linear de equacoes diferenciais parciais a ser resolvido por esquemas de solucao numerica considerando diferentes niveis de acoplamento. Nesta tese, foi implementada uma formulacao de fluxo bifasico (agua-oleo) do tipo pressao-saturacao, cujas variaveis primarias sao a saturacao de agua e a pressao de oleo, usando a estrutura do programa em elementos finitos CODE_BRIGHT (Coupled Deformation Brine Gas and Heat Transport) acoplada ao problema geomecânico. Foi necessario empregar uma tecnica de estabilizacao numerica do tipo upwind para o problema de fluxo, onde o tratamento numerico foi feito com relacao ao termo de mobilidade dos fluidos. O programa adota o Metodo dos Elementos Finitos com Volume de Controle (CVFEM) e foi concebido para simular fluxo de fluidos em reservatorios de petroleo sensiveis ao estado de tensoes. Neste, as equacoes do problema de fluxo bifasico sao resolvidas em conjunto com a equacao de equilibrio de tensoes, que caracteriza o problema geomecânico. O tipo de acoplamento numerico e o sequencial implicito onde o problema geomecânico e resolvido sequencialmente ao problema de fluxo, onde as incognitas sao atualizadas simultaneamente em ambos os problemas, a cada interacao de Newton-Rapshon. O programa foi validado quanto a formulacao pressao-saturacao, adotando a estabilizacao numerica, em um problema de fluxo bifasico tipo Buckley-Leveret, como tambem foi verificado, com relacao a solucoes analiticas e resultados numericos, o acoplamento hidro-geomecânico. Por fim o programa foi aplicado a casos de grande ocorrencia na engenharia de reservatorios de petroleo, tais como os problemas de compactacao, subsidencia e reativacao de falhas selantes
Survival of Airborne Microorganisms During Swirling Aerosol Collection

An earlier study evaluated the physical performance of the Swirling Aerosol Collector, also known as the ''BioSampler,'' and found it to have several advantages over the widely used AGI-30 impinger when tested with inert test particles. The present study was focused on the physical and biological performance with laboratory-aerosolized micro-organisms. The results showed that the BioSampler has better physical collection efficiency for B. subtilis and P. fluorescens than the AGI-30 when water was used as the collection fluid and the sampling flow rate ranged from 8.5 L min-1 to the standard 12.5 L min-1. Additionally, the BioSampler provided equivalent or better microbial recovery for the 2 species than the AGI-30 did. The swirling motion of the collection liquid in the BioSampler generates very few bubbles and therefore causes minimal reen trainment of already collected micro-organisms. In contrast to the AGI-30, the BioSampler can be used very effectively with nonevaporating liquids, such as mineral oil or glycerol. Mineral oil was found to be a suitable collection fluid for culture analysis, whereas glycerol can be used only for nonculture assays, such as the polymerase chain reaction. By using a more viscous, nonevaporating fluid, the BioSampler can be used for long-term sampling of low airborne bacterial concentrations, while the AGI-30 impinger, filled with a standard evaporating fluid, can only be used for up to about 30 min.
Preparation and characterization of self-assembled monolayers on indium tin oxide

Self-assembly of amphiphilic molecules, alkanethiols CH3(CH2)nSH (n = 15, 17), carboxylic acids CH3(CH2)nCOOH (n = 16, 18) and bifunctional SH(CH2)15COOH on indium tin oxide (ITO) surfaces was investigated by X-ray photoelectron and near edge X-ray absorption fine structure spectroscopies, contact angle measurements, and atomic force microscopy. These molecules were found to form homogeneous, well-oriented monolayers on ITO. XPS indicates that at low coverages, thiol molecules adsorb as thiolates, whereas at saturation coverage ∼30% of the molecules adsorb as unbound thiols. From NEXAFS, we determined average alkyl chain tilts of 33° for thiol from the neat liquid, 44° for thiols prepared via CVD, 38° for carboxylic acids from hexadecane, and 43° for COOH(CH2)15SH from ethanol. Adsorption from a mixed hexadecane solution results in a preferred adsorption of carboxylic acids over thiol. Thus, COOH(CH2)15SH is found to bind to ITO via the carboxylic acids, forming a thiol-terminated SAM.
Fluorescence and Stimulated Emission from Trivalent Europium in Yttrium Oxide

Measurements are reported of the absorption, emission, and excitation spectra of Eu3+ in Y2O3, and also of fluorescence lifetime and quantum efficiency. An approximate level scheme is given. Conditions for laser action are calculated, and the results of a laser experiment are described. The importance of a strong ultraviolet excitation band probably corresponding to transitions from f‐electron to d‐electron levels is indicated.
Mathematical morphology and convolutions

The transforms of mathematical morphology may be generated by convolutions followed by thresholdings. Furthermore, the convolution‐thresholding pair may generalize mathematical morphology in three directions thanks to adjustments of the thresholding level, weighting of the coefficients of the convolution matrix and iterations. This leads to a wide set of non‐linear operators and structuring elements, including powerful directional transforms and an accurate iterative approach of a circular structuring element of any size and thus to a good approximation of the Euclidean distance.
Progress toward Producing n-Type CdSe Quantum Dots: Tin and Indium Doped CdSe Quantum Dots

Controlling conductivity via doping in semiconductor quantum dots is an important part of nanoparticle research. In this report, doping of CdSe quantum dots with indium and tin is explored. High-resolution nanoprobing confirms the presence of indium and tin in the particles and the inclusion of indium into the particles without forming a separate phase. The tin doped CdSe samples show preferential adsorption of tin in quantum dots from the solution during synthesis while incorporation of indium is somewhat statistical. In agreement with the expected n-type behavior, the photoluminescence (PL) of both indium and tin doped samples exhibits a significantly steeper temperature dependence, compared to undoped CdSe quantum dots. Comparison of theory and experimental data suggests that the approximate locations of the dopants levels are at 280 and 100 meV below the conduction band edge of the indium and tin doped quantum dots, respectively. The relative temperature dependent Stokes shifts of the doped samples ar.