Miracle-dz/UniFAR-FTUs huggingface dataset:
Hydrogenation kinetics and defect termination of post‐plasma‐treated chemical‐vapor‐deposited amorphous silicon film

In order to study hydrogenation kinetics of post‐plasma‐treated chemical‐vapor‐deposited amorphous Si film, changes in bonding of Si and H, content of bonded hydrogen, the hydrogen profile in the depth direction of the film, and spin elimination were measured as functions of plasma exposure time and temperature (Tp) and film thickness. The activation energy of hydrogen diffusion estimated from the change of hydrogen content with Tp and exposure time was small, i.e., 0.2–0.4 eV in comparison with that of bond breaking diffusion (∼1.5 eV). Accordingly, bond breaking diffusion was minor for the post‐hydrogenation of Si film by hydrogen plasma. All the observed physical quantities in this study could be explained by the fast diffusion of atomic hydrogen through weakly bound sites such as interstitials and its capture by reactive sites such as dangling bonds and weak SiSi bonds. For the capture process, preferential capture of the hydrogen by dangling bonds always occurred. The surface etching of the film, oft.
Study of an atmospheric pressure flowing afterglow in N2/NO mixture and its application to the measurement of N2(A) concentration

The transportation of species in a high velocity (∼103 cm s−1) flowing corona afterglow of molecular nitrogen at atmospheric pressure with added NO as impurity (<10−5) is studied. The variation of species densities along 50 cm downstream of the discharge in an 8 mm inner diameter tube is modelled and compared with emission spectroscopy measurements. It is shown that, according to a quite simple O and NO kinetic mechanism for such a gas composition in the post discharge, N2(A) concentration can be obtained from the emissions of the NOγ band at 247.9 nm and the NOβ band at 320.7 nm using a low resolution spectrometer (1 nm). The validity of both the measurement technique and of the assumed creation and loss mechanisms of N2(A) are demonstrated. An empirical relationship using the ratios of two line intensities has been plotted for several hundred points. The N2(A) concentration thus obtained, around 1011 cm−3, depending on the experimental conditions, is consistent with the results of direct measurements using the N2 Vegard–Kaplan system at 260.4 nm.
Atom Transfer Radical Polymerization of Methyl Methacrylate Initiated by Alkyl Bromide and 2-Pyridinecarbaldehyde Imine Copper(I) Complexes

It is shown the 2-pyridinecarbaldehyde imines may be used in place of bipyridines in atom transfer polymerization in conjunction with copper(I) bromides and alkyl bromides. The ligands are simple to prepare and allow a wide range of versatility with regards to electron donating and -withdrawing capability as well as producing soluble Cu(I) species and homogeneous reactions
Analysis of Fe Catalyst during Carbon Nanotube Synthesis by Mössbauer Spectroscopy

The behavior of Fe catalyst, from its deposition on a SiO2/Si substrate with or without an Al buffered layer to the end of carbon nanotube (CNT) synthesis under hydrogen- and water vapor-added conditions, was investigated by Mossbauer spectroscopy and scanning electron microscopy. The analyses revealed that the chemical states of the catalyst, not only the morphology, change drastically in the presence of the Al buffered layer. In the case of Fe/SiO2/Si without Al, a quarter of the deposited α-Fe changed to Fe2SiO4 at the heat-up stage, and then not only α-Fe but also Fe2SiO4 appeared to act as CNT synthesis catalysts. In the case of Fe/Al/SiO2/Si, the amount of α-Fe once decreased down to 8 at. % at the heat-up stage and then increased up to 76 at. % during CNT synthesis. The phenomenon in the latter case can be explained by the two following steps: (i) formation of nonmagnetic and magnetic Fe−Al alloys and (ii) segregation of Fe on the surface (where it changes to Fe3C) and at the Al2O3/SiO2 interface (.
Quantitative Image Simulation and Analysis of Nanoparticles

Materials science increasingly relies on powerful microscopes to study the relationship between a material property and its underlying structure. Understanding this relationship is critical for catalysis, due to the importance of structure at the nanoscale. High-Resolution Transmission Electron Microscopy (HRTEM) has become a routine analysis tool for structural characterization at atomic resolution, and with the recent development of in-situ TEMs, it is now possible to study catalytic nanoparticles under reaction conditions. However, the connection between an experimental image, and the underlying physical phenomena or structure is not always straightforward. The aim of this thesis is to use image simulation to better understand observations from HRTEM images. Surface strain is known to be important for the performance of nanoparticles. Using simulation, we estimate of the precision and accuracy of strain measurements from TEM images, and investigate the stability of these measurements to microscope parameters. This is followed by our efforts toward simulating metal nanoparticles on a metal-oxide support using the Charge Optimized Many Body (COMB) interatomic potential. The simulated interface structures are used as input for image simulations, to understand how support-induced strain influences a HRTEM image. This thesis also introduces two novel analysis tools for atomic-resolution images. The first tool is an automatic method for calculating strain from HRTEM images with several advantages over previous methods. The second tool, is a neural network based algorithm for recognition of the local structure in images. The neural network was trained entirely from image simulations, but is capable of making correct predictions on experimental images.
Anatomical parameters of the coracoclavicular ligament: A study of 480 cases

Background: Although the optimal surgical technique for treatment of acromioclavicular (AC) joint dislocation still remains controversial, reconstruction of the coracoclavicular (CC) ligament has become the current tendency, particularly the transclavicular-transcoracoid drilling technique. The study investigated the anatomical characteristic of CC ligament by obtained anatomical parameters based on magnetic resonance imaging (MRI), for guiding surgeons to create transosseous tunnels precisely in reconstructing CC ligament. Material/Methods : Four hundred and eighty MRI scans of left shoulders from patients (ages from 11 years to 80 years, mean age of 51 years) were analyzed for the study. Some anatomical parameters were defined and measured in images of the coronal and sagittal plane, including four angles and seven distances. All measurement results were analyzed by SPSS 20.0. Results : In the coronal plane, the distance form the midpoint of AC joint to the insertion at the clavicle of male patients was greater than the average value of female patients. In the sagittal plane, in addition to the diameter of insertion at the coracoid process, other average distance values of male patients were greater than the average values of female patients, which were significantly different (P<0.05). Conclusion : These anatomical parameters obtained from MRI could completely describe the anatomical characteristic of CC ligament, which are beneficial for the reconstruction of CC ligament to create transosseous tunnels accurately, contributing to reduce the incidence of postoperative complications and promote the operative treatment of AC joint dislocation.
High-spatial-resolution scanning capacitance microscope using all-metal probe with quartz tuning fork

The scanning capacitance microscope (SCM) reported here uses a frequency modulation (FM) technique to control the distance between the sample and an all-metal probe. The probe was attached to a quartz tuning fork in a configuration minimizing the perturbation due to the probe. The FM-SCM yields two images of ∂C∕∂V and ∂C∕∂Z signals, where C is capacitance sensed by the probe, Z the probe–sample distance, and V a bias voltage, respectively. On a cross section of a field effect transistor, the two-dimensional p–n junction locus was observed with a spatial resolution better than 5nm in the ∂C∕∂V image. The ∂C∕∂Z images of polysilicon gate electrodes and highly doped source/drain regions have higher contrast than the ∂C∕∂V images.
THE USE OF PEAT PELLETS TO REMOVE COPPER AND COBALT FROM MINE DRAINAGE 1

A low temperature carbonization process has been used to convert peat into a hardened ion exchange material. Peat pellets of about 9.5 mm are produced, which are then crushed to form a low-cost ion exchange media. Pellets were tested for their ability to remove copper and cobalt from several different mine drainages in northeastern Minnesota. Drainage pH ranged from around 5 to about 7.5, total Cu ranged from about 0.01 to 3 mg/l, and Co from about 0.008 to 0.02 mg/l. Treatment was most effective for Cu with a removal efficiency of from 80-95%. The total volume treated decreased with increasing concentration, and ranged from 900 bed volumes at a copper input of 3 mg/l to over 7000 bed volumes at low input Cu concentrations. Total Cu removal ranged from 180 to 2900 mg/kg. Cobalt broke through more quickly than copper with total removals ranging from 70 to 95 mg/kg. A modified TCLP test was conducted and showed that Cu and Co were tightly bound to the pellets. The pellets retained over 99.5 % of the Cu and Co.
Identification and validation of novel aptamers against fungal cells

We encounter thousands of species of fungi each day, only a few of these are pathogenic to humans and even fewer are life threatening. However, current fungal infection treatments come with a wide variety of issues. With some exhibiting high nephrotoxicity due to targeting issues, and others a lack of efficiency. Aptamers are short oligonucleotides, which exhibit affinity and specificity for a target molecule. These aptamers are determined through the process of SELEX. This is where target molecules, or in this case whole cells, are incubated with a pool of random aptamers. Non-binding aptamers are removed and binding aptamers are eluted and amplified by PCR. This enriches the pool with binding aptamers. This process continues as a cycle with each round of selection removing non-binding aptamers, and further amplifying the numbers of binding aptamers. Once rounds of selection are completed then the aptamers can be tested individually for their binding properties. Aptamers have already been found to be useful in industrial settings, with some aptamers even beginning to show in clinical settings. This study took whole cell A. fumigatus and C. albicans, in order to select aptamers that were specific to these cells without limiting the targets by incubating with individual target molecules. This study found isolated 11 aptamers with binding potential; these were then tested further to determine the binding capabilities, and their specificity. These aptamers were then isolated, sequenced and characterised to compare against each other and to attempt to determine key binding regions of the aptamers.
Removal of Dichromate Anions with Nanofiltration‐Complexation by using Amino Calix[4]arene Derivative

Abstract Herein the removal and recovery of chromium anions from aqueous solutions by using nanofiltration pilot‐scale equipment (Osmonics Sepa CF Membrane Cell) with a water‐soluble amino calix[4]arene derivative was studied. To understand the selectivity, the authors also examined the retention of chromium anions in the presence of Cl−, NO3 −, SO4 2−, HSO4 −, CO3 2−, PO4 3−, H2PO4 − anions in nanofiltration‐complexation. From the results water‐soluble amino calix[4]arene was effective and selective ligand for dichromate anions over nitrate anions, in a nanofiltration‐complexation system at pH 2.5. Moreover, the recovery and reusability studies of dichromate and nitrate anions and also ligand were performed.
Preparation of the Magnetic Polylactic Acid Microspheres with the Modified Fe3O4 and Compound Emulsifiers

In order to achieve a targeting drug carrier system, magnetic polylactic acid (PLA) microspheres were synthesized by modified Fe3O4 and compound emulsifiers with the method of emulsion solvent evaporation. The morphology, size, and size distribution of magnetic microspheres were measured by scanning electron microscopy and laser particle size analyzer, respectively. The result indicated that modified Fe3O4 and compound emulsifiers were necessary for fabrication of magnetic PLA/Fe3O4 microspheres. By analyzing the Fourier transform infrared spectra, it was found that all of existing functional groups of PLA and Fe3O4 were kept invariable. Besides, magnetic property of microspheres was measured by vibrating sample magnetometer, and related results showed that the magnetic microspheres were super paramagnetic and the magnetization can be reached to 12.6 emu/g. On the basis of the thermalgravimetric analysis, the research found that magnetic Fe3O4 was loaded into the PLA microspheres whose content of magnetic particles was 15 wt%.
Isolation of antimicrobial agent from the marine algae Cystoseira hakodatensis

Summary Cystoseira hakodatensis is an unutilised brown algae belonging to family Sargassaceae. A crude methanol extract from the algae showed inhibitory effects on the growths of Bacillus cereus and Bacillus licheniformis. To isolate the major antimicrobial agent, a sequential active-guided isolation procedure was applied: liquid–liquid extraction, column chromatography and bio-autography. A marked antimicrobial agent (active α) was isolated in hydrophobic fraction and was determined to phenolics without carbohydrates and proteins by phytochemical test. Regarding the antimicrobial potential, the isolated active α showed better inhibitory effects against B. cereus and B. licheniformis at 2 and 4 times of lower concentrations (62.5 and 31.3 μg mL−1) in comparison with epigallocatechin gallate. These results showed that C. hakodatensis is a potential source of antimicrobial agent capable of preventing the growth of the two bacteria.
Levels of vascular endothelial growth factor in severe sepsis patients and its relation to prognosis

Objective To investigate the relationship between the serum levels of vascular endothelial growth factor(VEGF) and severity and prognosis by evaluating its changes in severe sepsis patients. Method Us-ing control study design, a total of 29 severe sepsis patients who admired in ICU department of Second Hospital of Tianjin Medical University from July 2006 to November 2007 were enrolled. The patients were divided into survival group (n=16) and death group (n=13) according to the clinical outcomes at 28 days after onset.A total of 31 healthy persons were enrolled into the control group. Clinical and laboratory data including blood routine test,blood-gas analysis,blood chemistry,C-reactive protein,lactic acid were collected on the first,third and 7th day after on-set,respectively. APACHE Ⅱ score were calculated. VEGF levels were determined using ELISA method. Quantita-tive data were analyzed by Ftest. Results The VEGFlevels ofthe control groupwere (78.77±8.15) pg/mL, the VEGF levels of the survival group on the first,third and 7th day were (210.47±59.40) pg/mL, (161.79 ±32.58) pg/mL and (85.33±12.13) pg/mL, respectively. The peak value of VEGF levels appeared on the first day, Then,it decreased with the progression of the disease. The VEGF levels did not differ significantly between the control group and survival group on the 7th day (P>0.05). The VEGF levels in the death group on the first, third and 7th day were (324.12±44.35) pg/mL,(185.40±30.92) pg/mLand (273.32±55.23) pg/mL, respectively. The peak value of VEGF levels in the death group also appeared on the first day, but it did not de-crease significandy on the 7 th day as compared that on theist day. The value of VEGF levels on the 7 th day were significantly higher than that of the control group (P<0.01 ). The levels of VEGF were positive correlated with APACHEⅡ score(rs = 0.510,P<0.01), both VEGF levels and APACHEⅡ score were risk factors for the clinical outcomes of these patients. Conclusions The serum levels of VEGF are elevated at early stage in severe sepsis patients. The VEGF levels, which might be a potential prognositic factor for sepsis patients are significantly correlated with APACHE Ⅱ score. Key words: Severe sepsis; vascular endothelial growth factor(VEGF); APACHE Ⅱ score; Prognosis
Preliminary Experiments on Hydrogen Isotope Separation by Water-Hydrogen Chemical Exchange under Reduced Pressure

A pressure-reducing method is used effectively in a water distillation process to enhance the equilibrium separation factor. The feasibility of the technique is established through application to a water-hydrogen chemical exchange process using a prototype separation column. Isotope separation experiments examining the water-hydrogen chemical exchange reaction are performed for column pressures of 12–101 kPa, and the separation factors for hydrogen and deuterium are obtained. The HETP (Height Equivalent to a Theoretical Plate) values were distributed in the range of 6 to 15 cm. By reducing the pressure in the column, the process temperature can be lowered without reducing the molar fraction of water vapor in the gas stream. It confirmed that the separation factors under reduced pressure are larger than under atmospheric pressure. This fact demonstrates the effectiveness of reduced pressure in water-hydrogen chemical exchange processes.
Looking for Stable Carbenes: The Difficulty in Starting Anew

A decade ago we initiated research, the goal of which was isolation of a stable carbene. Our success has helped to catalyze a resurgence of interest in readily available and easily handled carbenes. Research on stable (nucleophilic) carbenes is again a popular theme worldwide. Efforts in the general area of stable carbenes now focus not only on chemistry of the carbenes themselves but also on their applications to other chemical systems, where their chemical properties create technical opportunities that are unavailable with other functional groups. The quest for isolable carbenes is a long saga whose origin can be traced back to the first half of the 1800s. A recently published history of this quest provides an important backdrop for the research described in this Account.1 It is the intent of this Account to delineate the events and environment that led to the report from DuPont laboratories of the first isolation of a stable crystalline carbene. Getting Started
CARBON AND OXYGEN IN NEARBY STARS: KEYS TO PROTOPLANETARY DISK CHEMISTRY

We present carbon and oxygen abundances for 941 FGK stars—the largest such catalog to date. We find that planet-bearing systems are enriched in these elements. We self-consistently measure NC/NO, which is thought to play a key role in planet formation. We identify 46 stars with NC/NO ⩾ 1.00 as potential hosts of carbon-dominated exoplanets. We measure a downward trend in [O/Fe] versus [Fe/H] and find distinct trends in the thin and thick disks, supporting the work of Bensby et al. Finally, we measure sub-solar NC/NO = 0.40+0.11− 0.07, for WASP-12, a surprising result as this star is host to a transiting hot Jupiter whose dayside atmosphere was recently reported to have NC/NO ⩾ 1 by Madhusudhan et al. Our measurements are based on 15,000 high signal-to-noise spectra taken with the Keck 1 telescope as part of the California Planet Search. We derive abundances from the [O i] and C i absorption lines at λ = 6300 and 6587 Å using the SME spectral synthesizer.
Ohmic heating as a new efficient process for organic synthesis in water

A new and efficient process for organic synthesis in aqueous media based on a direct ohmic heating reactor is described. Four representative organic transformations, a Diels–Alder cycloaddition, a nucleophilic substitution, an N-alkylation and a Suzuki cross-coupling reaction, were performed using this process. The results, when compared with those obtained under conventional external heating (oil bath) and microwave heating, showed that ohmic reactor allows faster and more uniform heating and an induced increase of dynamics/mobility of charged species leading in several cases to higher reaction yields and shorter reaction times.
Preparation and Application of Nonionic Polypropylene Oxide-graft-Polyethylene Glycol Copolymer Surfactants as Demulsifier for Petroleum Crude Oil Emulsions

This work aims to prepare new water soluble nonionic amphiphilic graft copolymers based on hydrophilic poly(ethylene glycol) (PEG) and hydrophobic poly(propylene oxide) (PPO) at ambient temperature and normal atmospheric pressure. In this respect, poly(propylene oxide) were prepared and grafted with different molar ratios of maleic anhydride (MA) in the presence of dibenzoyl peroxide as an radical grafting initiator to produce PPO-MA grafts. The produced grafts were esterfied with different molecular weights of poly(ethylene glycol) momomethyl ether to produce PPO-MA-PEGME nonionic surfactants. The chemical composition and molecular weights of the prepared copolymers were determined from 1HNMR analyses. The surface properties of the prepared surfactants were determined by measuring the surface tension at different temperatures. The prepared nonionic surfactants were evaluated as demulsifiers for water in crude-oil emulsions that were pronounced at different ratios of crude oil: water at 60°C. The experimental results showed that the dehydration rate of the prepared demulsifiers reached 100% based on demulsifier chemical compositions and concentrations.
Adsorption near ambient temperatures of methane, carbon tetrafluoride, and sulfur hexafluoride on commercial activated carbons

The adsorption isotherms for CH{sub 4}, CF{sub 4}, and SF{sub 6} are measured at three or four temperatures near ambient on three commercial activated carbons. The data are reduced using a virial-type equation of adsorption. Using this equation, isosteric heats of adsorption are calculated. It is shown that this fundamental thermodynamic quantity provides a basis for differentiating between the carbons` micropore structures.
Solubility and thermodynamics of solution of xenon in liquid n‐alkanes

Using data from Pollack and Himm on the solubilities of xenon in liquid n‐alkanes, we have computed the standard free energies, entropies, and enthalpies of solution of xenon in these liquids. These quantities are devoid of extraneous terms in the densities of the alkanes that are inherent in the quantities presented by Pollack and Himm. A qualitative interpretation of the results is suggested and compared with that suggested by these authors.
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg