Miracle-dz/UniFAR-FTUs huggingface dataset:
Pulse radiolysis studies of aqueous phenol. Water elimination from dihydroxycyclohexadienyl radicals to form phenoxyl

The reactions of e–aq, H· and OH· with phenol have been studied. The corresponding rate constants were 1.8 × 107, 1.8 × 109 and 1.4 × 1010 M–1 sec–1, respectively. The product detected after e–aq and H· attack was the H adduct (Iµ3300A= 3800 M–1 cm–1). The initial product of OH· attack was the OH adduct (Iµ3300A= 4400 M–1 cm–1). Both H and OH adducts are probably mixtures of isomers. OH adducts subsequently undergo either unimolecular elimination of water to form the more resonance-stabilized phenoxyl radical, ϕO·(Iµ4000A= 2200 M–1 cm–1), or bimolecular radical-radical reactions. The elimination is catalyzed by H+, OH– and HPO2–4 ions. There are indications of different rates of catalysis for different isomers of the OH adduct. The uncatalyzed rate of elimination is ⩽103 sec–1. The elimination was also detected from OH adducts of p-cresol (to give p-CH3C6H4O-, Iµ4050A= 2400 M–1 cm–1) and tyrosine. The ability to eliminate water appears to be a general property of OH adducts of phenols.
Limiting forms of the thermodynamic divergences at the conjectured stability limits in superheated and supercooled water

The limiting forms of the divergences of . cap alpha. , C/sub p/, and kappa/sub T/ at a line f stability limits are studied. Measurements on superheated and supercooled water are shown to be consistent with the conjecture that such a limit is being approached. They are also consistent with the assumption that the Helmholtz potential A(V,T) can be expanded as a Taylor series about the stability limit. 2 figures.
4-Aza-1-azoniabicyclo[2.2.2]octane 2,4-dinitro­benzoate

In the title compound, C6H13N2+·C7H3N2O6−, the 1-azonia-4-azabicyclo[2.2. 2]octane cation acts as a donor in inter­molecular N—H⋯O hydrogen bonds. Beside the electrostatic inter­actions, the crystal structure is also stabilized by C—H⋯O hydrogen bonds to give a three-dimensional mol­ecular network.
Sensitivity of Listeria monocytogenes to rosemary (Rosmarinus officinalis L.)

There are limited reports on antilisterial activities of spices and herbs in culture media and fewer still in foods. The present study was undertaken to identify spices that possess antilisterial properties and to evaluate effects in media and food. Of 18 spices screened on BHI agar (48 h, 35°C), only rosemary (≥0·5%, w/v) and cloves (≥1%, w/v) were listericidal. Tests were expanded with rosemary to include also its essential oil and four of the major oil constituents, oleoresin, encapsulated oil, and antioxidant extract of rosemary. Effects on Listeria monocytogenes strain Scott A in BHI broth were examined after 24 and 48 h at 35°C. The inhibitory concentrations of rosemary oil were 10 wl/100 ml broth. Of the major constituents of rosemary oil (cineole, borneole, α-pinene and camphor), only α-pinene (0·1 wl/100 ml) delayed listerial growth. The oleoresin, the encapsulated oil, and the antioxidant extract were also antilisterial (100 mg, ≥ 1 g and 0·02 g per 100 ml, respectively). The antilisterial activity of the aqueous extract of rosemary was considerably lower than that of the ground herb or the ethanolic extract. Addition of 0·5% finely ground rosemary or 1% rosemary oil to ready-to-eat pork liver sausage prior to cooking delayed listerial growth during refrigerated storage. The encapsulated oil (5%) and the antioxidant extract (0·3-0·5%) inhibited growth of listeriae, whereas the oil (1%) was ineffective.
Experimental Study and CFD Analysis of the Volumatic® Spacer

The aim of the present study was to evaluate the performance of Ventilan® coupled to the Volumatic® spacer. An experimental study was conducted using the four stage Multistage Liquid Impinger (MSLI). This enabled the observation that half of the pharmacological dose is retained within the body of the spacer. Therefore, the air flow inside the spacer was studied, along the respiratory cycle, using Fluent™. Several recirculation regions were observed inside the spacer that may influence the aerosol flow and also the deposition of the drug.Copyright © 2008 by ASME
Numerical investigation on the multi-channel waveguide-based surface plasmon resonance sensor using the rigorous coupled-wave analysis

We develop a numerical modeling of the multi-channel waveguide-based surface plasmon resonance sensor based on the rigorous coupled-wave analysis. The cascaded structure which consists of elementary surface plasmon resonance sensors with different resonance wavelengths can be used for simultaneous sensing of change in surrounding dielectric constants. The method to anticipate the center wavelength of resonance is adressed and its physical underlying principle is discussed with respect to the mode distribution and phase matching condition. A few simulations are provided for validating our model and analysis.
Biodegradation of naphthalene from coal tar and heptamethylnonane in mixed batch systems

This research presents the first demonstration of substantial microbial degradation and depletion of naphthalene from coal tar, a multicomponent, aromatic, dense nonaqueous phase liquid (NAPL). The rates and extents of microbial degradation of naphthalene from coal tar and from a two-component NAPL simpler in composition than coal tar were evaluated in gently mixed, NAPL−water batch systems. The rate of degradation of naphthalene, the principal constituent in coal tar, was found to be significantly influenced by the rate of external surface mass transfer from the coal tar. Results show that the rate of mass transfer may control the overall rate of biotransformation in mixed systems where coal tar is present as a globule (≃11 mm diameter). Mass transfer is relatively rapid and does not limit biodegradation in slurry systems when coal tar is distributed among a large number of small microporous silica particles (≃250 μm diameter). These results were obtained for conditions favorable for biodegradation and p.
Investigation of Possible Situation of Internalization of Salmonella Enteritidis in Tomato Fruits and Bacterial Survival during Tomato Plant Cultivation

Tomatoes have recently been implicated as an important vehicle in outbreaks of produce-associated salmonellosis. Traceback reports suggested that pre-harvest contamination of Salmonella enterica might be the main reason for these outbreaks; however, the site of pathogen attachment remains unclear. Therefore, it is important to investigate the mechanisms of Salmonella contamination of fresh produce. To trace the presence of Salmonella in soil and plants, Salmonella Enteritidis transformed with a pEGFP plasmid vector (S. Enteritidis-EGFP) was used. Soil was artificially contaminated with S. Enteritidis-EGFP at 10, 10 or 10 CFU/g, followed by cultivation of tomato plants in the contaminated soil. Samples of the soil and each organ of the tomato (fruit, stems/leaves, and root) were assayed for Salmonella by plating onto Tryptic Soy Agar and using the MPN method. Salmonella levels in the soil gradually decreased over time, and soil persistence was dependent on the initial inoculation level. Salmonella levels were below the detection limit (< 100 CFU/g) in fruits and stems/leaves, regardless of the level of soil contamination. Moreover, S. Enteritidis-EGFP was not detected in the tomato fruits after root injury. These results indicate that the internalization of Salmonella in tomato fruits might not occur after cultivation in contaminated soil.
Synthesis and Crystal Structures of Zinc(II) Complexes with Schiff Bases Derived from 2-Acetylpyridine

A series of mononuclear zinc(II) complexes, with the formulae [ZnBr(MEA)N3] (1), [Zn(MA)I2] (2), and [ZnCl(PA)N3] (3), where MEA, MA, and PA are N-methyl-N′-(1-pyridin-2-ylethylidene)ethane-1,2-diamine, (2-morpholin-4-ylethyl)-(1-pyridin-2-ylethylidene)amine, and (2-piperidin-1-ylethyl)-(1-pyridin-2-ylethylidene)amine, respectively, have been synthesized and structurally characterized by elemental analyses, IR, and single crystal X-ray diffraction methods. The Zn atoms in (1) and (2) adopt distorted square pyramidal geometry, and that in (3) adopts geometry between the square pyramidal and the trigonal-bipyramidal.
Complete Enzymatic Oxidation of Methanol to Carbon Dioxide: Towards More Eco‐Efficient Regeneration Systems for Reduced Nicotinamide Cofactors

A novel system for in situ regeneration of reduced nicotinamide cofactors (NADH) is proposed: through a cascade of alcohol dehydrogenase (ADH), formaldehyde dismutase (FDM) and formate dehydrogenase (FDH) complete oxidation of methanol to carbon dioxide (CO2) is coupled to the regeneration of NADH. As a consequence, from one equivalent of methanol three equivalents of NADH can be obtained. The feasibility of this cascade is demonstrated at the examples of an NADH-dependent reduction of conjugated C[DOUBLE BOND]C-double bonds (catalysed by an enoate reductase) and the NADH-dependent hydroxylation of phenols (catalysed by a monooxygenase). The major limitation of the current regeneration system is the comparably poor catalytic efficiency of the methanol oxidation step (low kcat and high KM value of the ADH used) necessitating higher than theoretical methanol concentrations.
RADICAL SCAVENGING ACTIVITY OF TRITERPENE STEROIDS FROM STEM OFPOLYGONUM PULCHRUM Bl

Objective : P. pulchrum grows abundantly in Kendari (Sulawesi Tenggara province, Indonesia). However, there is no report neither chemical contents nor biological activitiesof the plant. This project studiesthe isolation, structure elucidations, and radical scavenging activity evaluation of triterpene steroids from stems of P. pulchrum. Methods : The isolation of the compounds was carried out by using chromatography method, i.e., vacuum liquid chromatography (VLC) and radial chromatography (RC) with silica gel as an adsorbent and various solvents as eluent. The compound structures were evaluated by spectroscopic data (FTIR and NMR data) and then the results were compared with the existing data from references. The antioxidant activity of these compounds was evaluated towards DPPH (1,1-diphenyl 2-picryl-hydrazyl). Results : Four triterpene steroids; namely, ( 1 ) 6β-hydroxystigmasta-4,22-dien-3-one, ( 2 ) stigmasterol,( 3 ) stigmasta-4,22-dien-3-one, and ( 4 ) ergosterol peroxide, were isolated and identified from stems of P. pulchrum Bl. The antioxidant activities of all compounds were indicated by IC 50 value of the compounds. The values of IC 50 (µM) of6β-hydroxystigmasta-4,22-dien-3-one, stigmasterol, Stigmasta-4,22-dien-3-on,ergosterol peroxide, and vitamine C (standard) toward DPPH were obtained at233.4 ± 0.28; 372.3 ± 0.33; 144.80 ± 0.24; 1083.1 ± 0.38; and 68.9 ± 0.12, respectively. Conclusions : We found that Stigmasta-4,22-dien-3-onewas the most active compound toward DPPH.
Electron window cathode ray tube applications

The refractory thin films of BN or SiC typically used in the fabrication of x‐ray mask substrates are characterized by a very high yield strength, low mass density, and low atomic number. The deposition of these films by standard semiconductor techniques, low pressure chemical vapor deposition (LPCVD), coupled with orientation dependent etching of the substrate, allows the straightforward fabrication of defect‐free, vacuum‐tight membranes capable of supporting atmospheric pressure. Used as electron windows, these films are also distinguished by their high transmission of moderate energy electrons (typically 87% at 25 keV). The ease of deflection and modulation of electrons at these energies, and their availability in air or other media via one of these windows mounted on a cathode ray tube (CRT), allow a number of possible applications. Two such applications are reported here.
Activating cellulose via its reversible reaction with CO2 in the presence of 1,8-diazabicyclo[5.4.0]undec-7-ene for the efficient synthesis of cellulose acetate

The reversible reaction of cellulose pulp with CO2 in the presence of 1,8-diazabicyclo[5.4. 0]undec-7-ene (DBU) results in a rapid and effective derivative dissolution of cellulose in DMSO, which can be applied for the subsequent derivatization of cellulose into cellulose acetate by using acetic anhydride as an acylation reagent under mild conditions. A series of cellulose acetates with degrees of substitution from 1.78 to 2.89 have been successfully synthesized without adding external catalysts, and the structures and thermal properties of the products have been characterized by various analytical techniques such as NMR, FT-IR, and TGA.
What does rebounding water use look like? An examination of post-drought and post-flood water end-use demand in Queensland, Australia

Rebounding water use behaviour has been observed in communities that have experienced plentiful water supply following a very dry period. However, the drivers of such rebounds in water consumption are varied and not well understood. Knowledge of such drivers can greatly assist managers towards proactive demand management, modelling and timely promotion of water efficient behaviours. Total and end-use residential water consumption has been tracked in South East Queensland, Australia for a sample of up to 252 homes in post-drought conditions (dam supplies growing but water restrictions continued, changed water use behaviours still ‘fresh’), and during and post-flooding conditions (eased restrictions, 100% dam capacity). Data on end-use water consumption trends using nearly 3 years of residential water end-use data have revealed several interesting patterns of consumption such as a delayed return to pre-drought use, the influence of climate and end-use specific rebounds (e.g. indoor versus outdoor use). The end-use data have helped to identify the drivers of rebounding water consumption which appear to include environmental cues (rainfall, temperature), social cues (e.g. government encouraging consumers to turn on tap) and a gradual general reduction in conservative water use behaviours. The paper concludes with a discussion of how this knowledge can be used to inform long-term demand management policy, particularly in variable climates.
Development of functional nanoparticle-biomolecule conjugates based biosensors

This thesis is composed of two parts: Part I is focused on studying how quantum dot (QD) surface small-molecule capping ligands affect its Forster resonance energy transfer (FRET) with a fluorescent protein (FP); Part II is focused on developing an ultrasensitve DNA sensing technology by combining magnetic nanoparticle (MNP) and enzymatic signal amplification. Part I The FRET between a CdSe/ZnS core/shell QD capped with three different small-molecule ligands and a hexa-histidine (His6)-tagged FP (mCherry) has been studied. Results show that small-molecule ligands strongly affect the FRET behaviours between QD and FP. The QD-FP self-assembly process is fast (complete in minutes at low nM concentration), strong (with Kd ~ 1 nM), suggesting that the QD-His6-tagged biomolecule self-assembly is an effective approach for making compact QD-bioconjugates which may have a wide range of sensing and biomedical applications. PART II I have developed a facile, rapid, and sensitive DNA sensor by combining the efficient MNP-based target capture with the highly efficient signal amplification power of enzymes to achieve ultra-sensitivity. This sensor works efficiently in both pure buffer and complex media (such as 10% human serum in buffer). Moreover, this developed approach is able to quantitate two distinct DNA strands in a homogenous phase at the same time with a detection limit of ~5 pM. Second, I have developed a novel, highly sensitive and selective approach for label-free DNA detection and single-nucleotide polymorphism (SNP) discrimination by combining target-recycled ligation (TRL), MNP assisted target capture/ separation, and efficient enzymatic amplification. This approach possesses a detection limit of 600 fM unlabelled DNA targets and offers exquisitely high discrimination ratio (up to > 380 fold) between a perfect-match mutant and its single-base mismatch DNA target. Furthermore, it can quantitate the rare cancer mutant in large excesses of coexisting wildtype DNA down to 0.75%.
Ionization and Triggered Star Formation in Turbulent Molecular Clouds

Einige der spektakularsten Beobachtungen unserer Milchstrasse zeigen die filamentaren Strukturen in der Umgebung von heissen massereichen O-Sternen. Sobald diese Sterne beginnen zu leuchten, ionisiert ihre ultraviolette Strahlung das umgebende Gas und erzeugt eine heisse HII-Region. Das erhitzte Gas expandiert in die umgebende kalte Molekulwolke. Die dabei entstehende Schockwelle komprimiert das kalte Gas in die auffalligen Strukturen. An den Spitzen dieser Strukturen entstehen neue, massearmere Sterne. Bis heute ist die prazise Entstehung dieser Regionen nicht vollstandig verstanden. Ziel dieser Arbeit ist die Simulation dieser Entwicklung anhand hydrodynamischer Methoden. Dazu wird ionisierende Strahlung in einen Smoothed Particle Hydrodynamics (SPH) Code namens VINE, der vollstandig OpenMP-parallelisiert ist, implementiert. Fur die Berechnung der Ionisation wird angenommen, dass die betrachtete Region so weit von dem Stern entfernt ist, dass die Strahlung naherungsweise plan-parallel eintrifft. Zunachst wird die Eintrittsflache in gleich grosse Strahlen unterteilt. Dann wird die Ionisation entlang dieser Strahlen propagiert. Die neue Implementation ist vollstandig parallelisiert und tragt den Namen iVINE. Zuerst wird anhand mehrerer Tests die Ubereinstimmung von iVINE mit bekannten analytischen Losungen gezeigt. Danach wird der durch Ionisation induzierte gravitative Kollaps einer marginal stabilen Sphare untersucht. In allen drei simulierten Fallen mit unterschiedlichem einfallenden ionisierenden Fluss kollabiert die Sphare. Zusatzlich kann die beobachtete Tendenz, dass jungere Sterne weiter entfernt von der Quelle der Ionisation entstehen, bestatigt werden. Desweiteren werden Simulationen uber den Einfluss ionisierender Strahlung auf turbulente Molekulwolken durchgefuhrt. Hier zeigt sich, dass die beobachteten, komplexen Strukturen durch die Kombination von Ionisation, Hydrodynamik und Gravitation reproduziert werden konnen. An den Spitzen der Strukturen wird das Gas stark komprimiert und kollabiert unter dem Einfluss seiner Eigengravitation, genau wie beobachtet. Gleichzeitig treibt die ionisierende Strahlung die Turbulenz im kalten Gas weit starker als bisher angenommen. Anhand von einer Parameterstudie folgt, dass die entstehenden Strukturen kritisch von dem jeweiligen Anfangsstadium der Wolke zur Zeit der Zundung des O-Sterns abhangen. Dies ergibt die einmalige Gelegenheit, zusatzliche Informationen uber Molekulwolken, die ansonsten schwierig zu beobachten sind, in den von O-Sternen stark illuminierten Regionen zu erhalten. Die Implementation ionisierender Strahlung im Rahmen dieser Doktorarbeit ermoglicht die Untersuchung der Einwirkung massereicher Sterne auf ihre Umgebung in bislang Unerreichter Genauigkeit. Die durchgefuhrten Simulationen vertiefen unser Verstandnis der Wechselwirkung von Turbulenz und Gravitation im Rahmen der Sternentstehung. Weitere erstrebenswerte Schritte waren die genauere Berucksichtigung der Kuhlprozesse innerhalb der Molekulwolke und die Implementation der Winde massereicher O-Sterne.
Concept and demonstration of an intermediate band tandem device for solar energy conversion

We have realized a tandem solar cell design that combines a pin‐junction with a photovoltaic intersubband absorber. This concept allows harvesting light in the visible range and the near‐ and mid‐infrared at the same time, and theoretically, energy conversion efficiencies beyond the Shockley–Queisser‐limit could be achieved. A test structure was grown, and the operation of this concept could be confirmed, in principal with an optical two‐beam experiment. The basic characteristics of the device can be explained with an equivalent circuit design that consists of three individual cells, and we find an obvious analogy to the concept of the intermediate band solar cell with noteworthy advantages at some points. Our results show, that for a working device it is crucial to adjust the properties of the photovoltaic intersubband absorber for optimal charge separating performance at the working point of the solar cell. Copyright © 2015 John Wiley & Sons, Ltd.
Structure, microstructure and hydrogen storage properties of melt-spun V55Ti21Cr17Fe7 and V55Ti21Mn17Fe7

The hydrogen sorption performance of V55Ti21Cr17Fe7 and V55Ti21Mn17Fe7 alloys and their ribbons were evaluated by pressure composition temperature tests. Their hydrogen absorption kinetic properties were studied through hydrogen absorption curves. The crystallographic structures and microstructure of these alloys and ribbons before hydrogen absorption and after hydrogen desorption PCT tests were identified by Xray diffraction and Scanning electron microscopy analysis, respectively. Hydrogen storage characteristics of such materials were investigated by volumetric method using Sieverts type apparatus and gravimetric method with suspension balance.
Relationship between adenosine-induced vascular effects and ATP-sensitive K~+ channels

目的：研究大鼠主动脉腺苷受体和腺苷三磷酸（ＡＴＰ）敏感性钾通道间的关系．方法：在离体大鼠主动脉环上观察内皮完整和内皮去除后腺苷受体介导的血管效应及吡那地尔与格列苯脲对腺苷作用的影响．结果：腺苷３－３００μｍｏｌ·Ｌ－１浓度依赖地松弛ＫＣｌ２０ｍｍｏｌ·Ｌ－１预收缩的离体大鼠主动脉环，在４８／９９的标本，腺苷产生先短暂收缩后持续舒张的双向反应．格列本脲１和１００μｍｏｌ·Ｌ－１阻断ＡＴＰ敏感性钾通道后腺苷的舒张作用被取消而收缩作用仍存在；腺苷１００μｍｏｌ·Ｌ－１与吡那地尔１μｍｏｌ·Ｌ－１合用时未产生协同作用；去除内皮不影响腺苷的缩血管效应，但舒血管作用减弱且变慢．结论：ＡＴＰ敏感性钾通道的激活参与腺苷受体介导血管扩张作用，但与血管收缩无关．
Theoretical Study of Electronic Properties of few Variants of Gingerol, a Group of Biologically Active Compounds

This work presents the first theoretical study of gingerol, an important biological extract from ginger oil, and its variants viz. 6-gingerol, 6-paradol, 6-shogaol, 8-gingerol, 10-gingerol and zingerone. Standard DFT calculations reveal some effect of side chains on properties such as optimized structures, electronic states, energy gaps, ionization potential, hardness, softness, electrophilicity and dipole moment. The predicted biological activity of the studied molecules are calculated also. The harmonic vibration frequencies and 1H-NMR data for the molecules have also been calculated. Finally, docking studies of gingerol and its variants with the human protein leukotriene A-4 hydrolase (PDB ID: 1HS6) show stable binding of the molecules with the latter. Keywords: DFT, optimization, electronic properties, vibration frequency, 1H-NMR, Autodock, PASS
PENURUNAN TSS DAN WARNA LIMBAH INDUSTRI BATIK SECARA ELEKTRO KOAGULASI

Electrocoagulation is a process of destabilization of suspensions, emulsions and solutions containing contaminants by flowing direct current electric to form clots that are easily separated. This research to determine the efficiency decrease level of Chemical Oxygen Demand (COD), Total Suspended Solids (TSS0 and the coloring substance. Electrocoagulation process with various current strength is 0,5, 1, 1,5, 2, 2,5 Ampere and contact time is 20, 60, 100, 140 and 180 minutes. Electrocoagulation process with six by aluminium as electrodes. Laboratory result showed COD separation with highest percentage reached 83.33% at 180 minutes with current strength 2,5 Ampere, TSS separation efficiency 90% and coloring substance 88.51% at 180 minutes with current strength 2,5 Ampere. Keywords : Electrocoagulation, wastewater, Coloring subtance