Miracle-dz/UniFAR-FTUs huggingface dataset:
Reactions of iron clusters with hydrogen. III. Laser‐induced desorption of H2 by multiphoton absorption

Multiphoton absorption and ionization of hydrogenated (or deuterated) iron clusters generally leads to desorption of a specific number of H2 (or D2) molecules for a given cluster size and a given number of photons absorbed. Ionization via single photon absorption occurs without desorption. Experimental results demonstrate that the fragmentation pattern resulting from multiphoton absorption is independent of whether desorption precedes or follows ionization. From the number of desorbed molecules and the number and energy of absorbed photons an estimate of 1.3 eV for the desorption energy can be made without the necessity of modeling the desorption process. A simple statistical model of the process provides similar estimates of the desorption energies, and indicates that the energy has some dependence on cluster coverage.
Comparison of phospholipid fatty acid composition in floodwater and plow layer soil during the rice cultivation period in a Japanese paddy field

Abstract The bacterial numbers and the composition of phospholipid fatty acids (PLF As) in the floodwater and the plow layer soil in a Japanese paddy field were compared during the rice cultivation period. The numbers of total and culturable bacteria ranged from 8.41×105 to 1.72×106 cells mL−1 and 1.47×104 to 8.49 × 104 CFU mL−1 in the floodwater, and 1.49×109 to 4.31×109 cells gy−1 and 1.26 × 107 to 3.89 × 107 CFU g−1 in the plow layer soil, respectively. There was no appreciable seasonal variation in the number of bacteria either in the floodwater or in the plow layer soil. The amount of PLF As in the plow layer soil ranged from 25.8 to 55.5 μg g−1 soil. The amount of PLFAs in the plow layer soil tended to increase just after midseason drainage. Dominant PLF As in the floodwater were 16 : 1ω7c, 16 : 0, and 18 : 1ω7, and those in the plow layer soil were 16 : 0,16 : 1ω7c, 18 : 1ω7,18 : 1ω9, il5 : 0, ail5 : 0, and 10Me17 : 0, respectively. The proportion of straight, mono-unsaturated PLFAs and branched PLFAs ranged from 33 to 48% and from 9 to 21% in the floodwater and from 28 to 33% and from 30 to 44% in the plow layer soil, respectively, suggesting the predominance of Gram-negative bacteria in the floodwater and Gram-positive bacteria in the plow layer soil. Principal component analysis of PLFA composition clearly revealed the difference in microbiota between the floodwater and plow layer soil. An indicator of the environmental stress imposed upon microbiota expressed by the trans vs. cis ratio of 16 : 1ω7 was consistently lower in the floodwater than in the plow layer soil.
Nanoparticles and Nanotechnology in Silver Halide Imaging

Abstract The future prospect of silver halide imaging materials was outlined and proceeded to the elucidation of the nanoparticles and nanotechnology, which would contribute to it. They include silver halide grains, J‐aggregates of sensitizing dyes, dispersions of dyes and couplers, silver nanoparticles and nanowires. A focus is placed on the combination of silver clusters and nanoparticles with silver halide grains, which makes greatest contribution to high performance of silver halide imaging materials.
The Application of the Reaction-Field Method to the Calculation of Dielectric Constants

Abstract The behaviour of the popular TIP3P water model has been investigated using both molecular dynamics and Monte Carlo simulation procedures. Long-range electrostatic interactions were included through a reaction-field treatment, and the nonbonded interactions were either truncated at the cutoff distance, or smoothly scaled to zero using a switching function. The thermodynamic observables, and in particular the dipole-dipole correlation functions, are found to differ between the two simulation techniques if a rigid nonbonded cutoff is applied. However, use of a switching function gives exact agreement between the simulation methodologies. This difference is ascribed to the effect of energy pumping in the molecular dynamics simulations, and suggests that dielectric constants calculated using this simulation method with the fluctuation procedure in conjunction with a reaction field should be reappraised. Thus the Monte Carlo simulation procedure offers a number of intrinsic advantages over molecular dy.
Coulomb couplings in positively charged fullerene

Abstract We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the hu highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ≈ 3 eV, and four Hund-rule-like intramolecular multiplet-splitting terms, each of the order of a few hundred millielectronvolts. According to these couplings, all Cn+ 60 ions should possess a high-spin ground state if kept in their rigid undistorted form. Even after molecular distortions are allowed, however, the Coulomb terms still appear to be somewhat stronger than the previously calculated Jahn–Teller couplings, the latter favouring low-spin states. Thus for example in C2+ 60, unlike C2- 60, the balance between the Hund rule and Jahn–Teller yields, even if marginally, a high-spin ground state. That seems surprising in view of reports of superconductivity in field-doped Cn+ 60 systems.
Influence of Gas Sort on the Nucleation Region Width of Si Nanocrystal Grains Prepared by Pulsed Laser Ablation

We have calculated the nucleation region (NR) location of Si nanocrystal grains prepared by pulsed laser ablation (PLA) with fluence of 4 J/cm2 in 10 Pa gas at room temperature, and ambient gases were He, Ne, and Ar, respectively. Results of calculation indicated that NR width in Ne gas was narrowest, while it was widest in He gas. Maximum mean size of grains deposited on substrates under ablated spot, which were placed horizontally, was the smallest in Ne gas. It would be attribute to more effective energy transfer during the process of collision when atomic mass of Si and ambient gas Ne are more close to each other. In this work, an additional gas flow with the same element as ambient gas was introduced, which is vertical to the plume axis at different lateral positions above ablated spot.
Structural elucidation for triorganotin derivatives of 3-amino, 4-amino and 3,5-diaminobenzoate. Crystal structures of triphenyltin 4-aminobenzoate and trimethyl and triphenyltin 3,5-diaminobenzoate

Synthesis and structural investigation of trimethyl and triphenyltin esters of the 3-, 4-amino and 3,5-diaminobenzoic acids are reported as a reinvestigation of their local and overall molecular structure based on crystal structure determinations and on correlation of solid state vibrational and γ-emission spectroscopic evidence. Evidence is provided for the existence of more than one tin environment and therefore different carboxylate coordination modes in the compounds.
Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction

The model room temperature ionic liquid, 1,3-dimethylimidazolium chloride, has been studied by neutron diffraction for the first time. The diffraction data are used to derive a structural model of this liquid using Empirical Potential Structure Refinement. The model obtained indicates that significant charge ordering is present in the liquid salt and that the local order in this liquid closely resembles that found in the solid state. As in the crystal structure, hydrogen-bonding interactions between the ring hydrogens and the chloride dominate the structure. The model is compared with the data reported previously for both simple alkyl substituted imidazolium halides and binary mixtures with AlCl 3 .
Structure of the water ice surface studied by x-ray absorption spectroscopy at the O K-edge

Vapor-deposited H2O ice films grown between 38 and 150 K under ultrahigh vacuum conditions have been investigated using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy at the oxygen K-edge, in conventional mode—which is bulk sensitive-, and using the photon-stimulated desorption mode (PSD-NEXAFS), which is surface sensitive. By recording simultaneously those two signals, we have evidenced the differences between the surface and bulk electronic and atomic structures, for both amorphous porous ice condensed at 40 K and crystalline ice condensed at 150 K. We have also followed the bulk and surface evolutions of an amorphous ice film annealed from 38 to 147 K. A steep change in the local atomic structure of the bulk is observed, likely related to the high-density amorphous ice→low-density amorphous ice phase transition between 38 and 55 K. We have shown that the surface of crystalline ice is well ordered, but this order is different from that of the bulk. We have evidenced that the H2O–H2O int.
The Role of Low-Dimensional Systems in Electrochemical Phase Formation and Dissolution Processes

Low-dimensional systems (LDSs) such as zero-dimensional nanoclusters, one-dimensional atomic or molecular wires, and two-dimensional expanded or condensed overlayers are preferentially formed delocalized at surface inhomogeneities of a foreign substrate (S). A delocalized formation of metal, hydrogen, oxygen, or halide LDSs takes place at undersaturation conditions in electrochemical systems with a strong interaction (binding) energy between adatoms or admolecules and S. Under electrochemical conditions, undersaturation is equivalent to underpotential. In this range, underpotential deposition as well as underpotential dissolution processes of LDSs take place. A localized formation of LDSs on quasi-perfect foreign S surfaces or atomically flat S terraces additionally requires a tip or a cantilever of a scanning probe microscope operating as an electrochemical nanoelectrode. In this case, defined metal or oxide LDSs for nanostructuring of foreign metal and semiconductor surfaces can be formed. This paper deals first with the formation, stability, and dissolution of metal LDSs. Second, the LDS concept is applied to hydrogen, oxygen, and halide LDSs for a better understanding of different phase formation and dissolution processes on an atomic level such as hydrogen and oxygen adsorption on noble metal surfaces, dissolution and passivation of iron group metals, and the breakdown of passivity by halide-induced pitting corrosion.
Virus Adsorption by Five Soils

Four of five soils studied adsorbed the bacteriophage φX-174 in accordance with the Freundlich isotherm. The soil not adsorbing viruses was the coarsest textured and had the highest pH. For purposes of comparing rates in kinetic studies, this soil was considered to have a zero adsorption rate. The amount of virus adsorbed was linearly related to the square root of time. When adsorption rates for the soils were plotted against cation exchange capacities, specific surface areas, and organic matter contents, fair correlation was found for four of the soils. The lack of correlation for the one soil may have been due to its high organic matter content blocking virus adsorption. The rates of adsorption determined from square root of time plots were significantly correlated with soil pH at the 1% level (r = −0.94), indicating the importance of the influence of pH on virus charge.
Study on the Degradation of Polycyclic Aromatic Hydrocarbons (PAHs) in the Excrement of Marphysa sanguinea

To clarify the degradation of polycyclic aromatic hydrocarbons (PAHs) in the environment, we measured the PAH concentration in fecal pellets excreted by the annelid, Marphysa sanguinea, in a tidal flat and investigated the time dependence of the concentration. The degradation of PAHs in the annelid's excrement approximately obeyed a pseudo first-order rate equation for initial 2 h. The half-lives of the PAHs were estimated to be 1.7–2.2 h. The cause of such rapid reduction in PAHs was discussed by taking into consideration the decomposition by enzymes and/or by microorganism in the excrement. Finally, the PAH reduction was ascribed to the transformation of PAHs into their derivatives by extracellular enzymes, produced by microorganisms in the excrement of M. sanguinea.
Simple model for the XPS analysis of polysaccharide‐coated surfaces

A simple model was developed for the interpretation of results stemming from the XPS analysis of polymer surfaces modified by polyethyleneimine adsorption followed by surface coupling of polysaccharides. Theoretical surface compositions were evaluated from the calculated XPS intensity arising from a layered structure composed of a surface oxidized polymer, an intermediate polyethyleneimine layer and a top polysaccharide layer. Results of calculations were compared to analytical data obtained from fixed-angle XPS analysis of polysaccharide-coated surfaces and to the performances of the latter in in vitro cell adhesion experiments. It is shown that the model can correctly predict the relationship between the experimental surface composition and the cell-resistant properties of polysaccharide-coated surfaces. © 1998 John Wiley & Sons, Ltd.
The HeCl2 potential: Atom–atom and ab initio compared to experiment

Two forms for the HeCl2 potential are compared to the available experimental data. First, an atom–atom form that incorporates the recently measured anisotropic He–Cl potential is used. The anisotropy of this potential is slight, and its strengths and weaknesses are similar to previous potentials in which the He–Cl interaction was treated as isotropic. In particular, the fit to the scattering data is poor. Second, a fit to ab initio points calculated using Mo/ller–Plesset perturbation theory to fourth order was performed. The resulting potential is much more anisotropic than any potential previously proposed and tested for HeCl2. This potential fits the rotationally resolved excitation spectra as well as do previous empirical potentials, and is consistent with certain features of the total differential scattering data with which previous potentials were not. Although the ab initio potential has a global minimum in the linear configuration, the probability distribution of the ground vibrational level still .
Particle visualization in high-power impulse magnetron sputtering. I. 2D density mapping

Time-resolved characterization of an Ar-Ti high-power impulse magnetron sputtering discharge has been performed. This paper deals with two-dimensional density mapping in the discharge volume obtained by laser-induced fluorescence imaging. The time-resolved density evolution of Ti neutrals, singly ionized Ti atoms (Ti+), and Ar metastable atoms (Armet) in the area above the sputtered cathode is mapped for the first time in this type of discharges. The energetic characteristics of the discharge species are additionally studied by Doppler-shift laser-induced fluorescence imaging. The questions related to the propagation of both the neutral and ionized discharge particles, as well as to their spatial density distributions, are discussed.
The influence of doping ions on poly(3,4-ethylenedioxythiophene) as a counter electrode of a dye-sensitized solar cell

Poly(3,4-ethylenedioxythiophene) (PEDOT) is an excellent kind of conducting polymer, comparable to Pt in catalytic behavior in dye-sensitized solar cells. Electrochemical polymerization in the presence of different anions (doping ions) that work as counterions of the resulting oxidized state PEDOT has been carried out to verify the influence of doping ions on the photo-electron conversion performance in dye-sensitized solar cells. Electrochemical and photo-electrochemical measurements reveal that the interaction between polymer and substrate (FTO) directly influences the fill factor in I–V curves, especially in the PEDOT–PSS system.
Solubilities of Ursolic Acid and Oleanolic Acid in Four Solvents from (283.2 to 329.7) K

The solubilities of ursolic acid and oleanolic acid in four solvents (methanol, ethanol, 2-propanol, and ethyl acetate) are measured over the temperature range of (283.2 to 329.7) K. The experimental solubility data are correlated by the modified Apelblat equation. The root-mean-square deviation (rmsd) between the experimental value and the calculated value is not more than 1.1267·10−4, so the calculated solubility shows good agreement with the experimental data.
Proton Dynamics in In:BaZrO3: Insights on the Atomic and Electronic Structure from X-ray Absorption Spectroscopy

The local structure of Ba2+, Zr4+, and In3+ in In:BaZrO3 is investigated with EXAFS for samples having 0 to 75% In3+ content. It is found that indium can be inserted in any ratio in the host matrix oxide and that the oxygen coordination shell displays an in−O distance very similar to the Zr−O length. In the Zr-rich compositions, there is a preferred dopant-vacancy association that, however, does not give rise to dopant-proton interaction in the hydrated samples. The tendency of Ba2+ to be attracted toward the dopant site is attributed to the electrostatic interaction with the dopant and to the structural rearrangement around the In3+ site. Third cumulant analysis at high temperatures (up to 673 K) allows to conclude that the anharmonicity of In−O thermal motion is about 1 order of magnitude lower than in other perovskites with higher proton conductivity. It is argued that the lower proton diffusivity displayed by In:BaZrO3 depends on (a) proton trapping at the dopant site due to the formation of a stable .
Raman Scattering Studies of Microcrystalline V6O13

V6O13 microcrystalline powder was studied in an effort to resolve the stoichiometric effects. The Raman scattering spectrum of stoichiometric V6O13 microcrystalline powder is reported. The results are compared to the Raman scattering spectrum of V2O5 and VO2 polycrystalline materials obtained by annealing V6O13. Nous etudions les proprietes vibratoires du compose stoechiometrique V6O13 sous forme de poudre microcristalline. Le spectre de diffusion Raman est presente. Une comparaison est menee avec les spectres des composes V2O5 and VO2 polycristallins obtenus par traitement thermique de V6O13.
Reactions of VX, GD, and HD with Nanosize MgO

The room-temperature reactions of the chemical warfare agents VX (O-ethyl S-2-(diisopropylamino)ethyl methylphosphonothioate), GD (3,3-dimethyl-2-butyl methylphosphonofluoridate, or Soman), and HD (2,2‘-dichloroethyl sulfide, or mustard) with nanosize MgO have been studied using solid-state MAS NMR. All three agents hydrolyze on the surface of the very reactive MgO nanoparticles. VX yields ethyl methylphosphonic acid (EMPA) and methylphosphonic acid (MPA), but no toxic S-(2-diisopropylamino)ethyl methylphosphonothioate (EA-2192). GD forms both GD-acid and MPA. For HD, in addition to hydrolysis to thiodiglycol, about 50% elimination to divinyl sulfide occurs. The reaction kinetics for all three agents are characterized by a fast initial reaction followed by gradual slowing to a steady-state reaction with first-order behavior. The fast reaction is consistent with liquid spreading through the porous nanoparticle aggregates. The steady-state reaction is identified as a gas-phase reaction, mediated by evaporat.
REVIEW ON STRUCTURES AND PRINCIPLES OF GAS CELLS IN THE ABSORPTION SPECTRUM–BASED OPTICAL FIBER GAS SENSOR SYSTEMS

The main structures of the gas absorption cell, including small graded-index lens type, Bragg fiber type, photonic crystal type, etc., are compared in this article. Also, different principles of the gas absorption cell were discussed in detail in order to improve the sensitivity of the optical gas sensor. The study showed that the structure of gas cells plays a key role in the improvement of the sensitivity of optical gas sensors. The end of the article discusses the future direction of the development of the gas cell.
Interface roughness scattering and electron mobility in quantum wires

We have theoretically investigated the influence of interface roughness on the scattering and mobility of electrons in very thin quantum wires, where all the electrons are in the lowest subband. In particular, the magnitude and electron concentration dependence of mobility are studied and shown to depend sensitively on the correlation length Λ and amplitude Δ of roughness. It is found that interface roughness scattering is drastically suppressed as the electron concentration increases, as in the case of impurity scattering when a realistic set of roughness parameters is chosen for edge quantum wire structures. General criteria to achieve ultra‐high mobility in various quantum wire structures are also discussed.
[Enteral feeding by nasogastric tube in mandibular fracture osteosynthesis].

INTRODUCTION Mandibular fractures are among the most common fractures of the face; their treatment consists in a reduction by intermaxillary blocking then miniplate osteosynthesis. In our unit we systematically insert a nasogastric tube for enteral feeding to improve nutrition and to protect healing. Since the beginning of 2002, a series of patients operated for simple mandibular fractures were fed immediately after the operation by a semiliquid food. The purpose of this work is to verify the real advantage of enteral feeding by nasogastric tube in patients operated for simple fractures of the mandible. MATERIAL AND METHOD This retrospective study includes all the patients operated for closed fractures of the toothed portion of the mandible from January 1999 to October 2003. There were two series, a first series of patients operated between 1999 and 2002 fed by nasogastric tube until mouth healing and the second series of patients operated between 2002 and 2003 fed by mixed oral-enteral nutrition from the first postoperative day. We analyzed demographic features, time between trauma and operation, type of fracture, feeding modalities, duration of use of the nasogastric tube, duration of hospital stay and postoperative complications. RESULTS A total of 111 patients were included in the study. The first group of 81 patients fed by nasogastric tubes included 19 women and 62 men with an average age of 29.7 years (from 15 to 81 years). The average time from trauma to operation was 2.3 days (0 to 5 days), the feeding by nasogastric tubes was maintained 5.9 days after the operation (4 to 12 days), the average hospital stay was 7.2 days (5 to 13 days). Eleven immediate complications were observed (13.6%). The second group of 30 patients fed orally the day after the intervention included 7 women and 23 men. The average time from trauma to operation was 2.2 days (0 to 7 days), the average hospital stay was 2.5 days (2 to 3 days). One complication was observed (3.3%). DISCUSSION Immediate oral feeding the day after the operation for simple closed mandibular fractures provides certain comfort for the patient by avoiding the inconveniences of nasogastric feeding tubes without increasing the rate of postoperative complications such as disunion, delayed healing or infection. The hospital stay is significant shortened, enabling a real cost savings.
Pulsed Electric Fields and Temperature Effects on Drying and Rehydration of Red Beetroots

The effect of the pulsed electric field (PEF) pretreatment on convective drying of red beetroot tissue was investigated at the drying temperatures Td in the interval 30–100°C. The degree of material damage Z under the PEF and thermal treatment was studied. Dependence of the electrical characteristic damage time τE on the electric field strength E and the thermal characteristic damage time τT on temperature Td is discussed. The drying rate is shown to be maximal for highly disintegrated tissues; PEF pretreatment allowed reduction of the drying temperature by 20–25°C. PEF pretreatment results in greater degree of tissue shrinkage and hence increase in rehydration time; however, the textural properties of rehydrated samples with and without PEF treatment are seen to be similar. The benefit of PEF pretreatment for drying at moderate temperatures with preservation of colorants is also demonstrated.