Miracle-dz/UniFAR-FTUs huggingface dataset:
Interactive chemistry in the Laboratoire de Météorologie Dynamique general circulation model: model description and impact analysis of biogenic hydrocarbons on tropospheric chemistry

We present a description and evaluation of LMDz-INCA, a global three-dimensional chemistry-climate model, pertaining to its recently developed NMHC version. In this substantially extended version of the model a comprehensive representation of the photochemistry of non-methane hydrocarbons (NMHC) and volatile organic compounds (VOC) from biogenic, anthropogenic, and biomass-burning sources has been included. The tropospheric annual mean methane (9.2 years) and methylchloroform (5.5 years) chemical lifetimes are well within the range of previous modelling studies and are in excellent agreement with estimates established by means of global observations. The model provides a reasonable simulation of the horizontal and vertical distribution and seasonal cycle of CO and key non-methane VOC, such as acetone, methanol, and formaldehyde as compared to observational data from several ground stations and aircraft campaigns. LMDz-INCA in the NMHC version reproduces tropospheric ozone concentrations fairly well throughout most of the troposphere. The model is applied in several sensitivity studies of the biosphere-atmosphere photochemical feedback. The impact of surface emissions of isoprene, acetone, and methanol is studied. These experiments show a substantial impact of isoprene on tropospheric ozone and carbon monoxide concentrations revealing an increase in surface O 3 and CO levels of up to 30 ppbv and 60 ppbv, respectively. Isoprene also appears to significantly impact the global OH distribution resulting in a decrease of the global mean tropospheric OH concentration by approximately 0.7×10 5 molecules cm -3 or roughly 8% and an increase in the global mean tropospheric methane lifetime by approximately seven months. A global mean ozone net radiative forcing due to the isoprene induced increase in the tropospheric ozone burden of 0.09 W m -2 is found. The key role of isoprene photooxidation in the global tropospheric redistribution of NO x is demonstrated. LMDz-INCA calculates an increase of PAN surface mixing ratios ranging from 75 to 750 pptv and 10 to 250 pptv during northern hemispheric summer and winter, respectively. Acetone and methanol are found to play a significant role in the upper troposphere/lower stratosphere (UT/LS) budget of peroxy radicals. Calculations with LMDz-INCA show an increase in HO x concentrations region of 8 to 15% and 10 to 15% due to methanol and acetone biogenic surface emissions, respectively. The model has been used to estimate the global tropospheric CO budget. A global CO source of 3019 Tg CO yr -1 is estimated. This source divides into a primary source of 1533 Tg CO yr -1 and secondary source of 1489 Tg CO yr -1 deriving from VOC photooxidation. Global VOC-to-CO conversion efficiencies of 90% for methane and between 20 and 45% for individual VOC are calculated by LMDz-INCA.
The crystal structure of Ga-rich plumbogummite fromTsumeb, Namibia

Abstract Ga-rich plumbogummite, (Pb0.87,Ca0.13)Σ1. 00H(Al1.95,Ga1.05)Σ3. 00(PO4)2(OH)6, from Tsumeb, Namibia, has rhombohedral symmetry, space group R 3̅m, with the cell parameters a = 7.0752(19) Å, c = 16.818(4) Å and V = 729.1(3) Å3. The crystal structure has been refined to R1 = 2.05%. Ga-rich plumbogummite has an alunite-type structure comprised of a rhombohedral stacking of (001) composite layers of corner-shared (Al,Ga)O6 octahedra and PO4 tetrahedra, with Pb atoms occupying icosahedrally coordinated sites between the layers. The Pb and H positions are discussed. Ga-rich plumbogummite is nonpleochroic, uniaxial (+), with indices of refraction, ε = 1.742(3) and ω = 1.722(3), determined in white light. The five strongest powder-diffraction lines [d in Å, (I/Io), (hkl)] are: 2.995, (100), (113); 5.766, (95), (101); 2.236, (43), (107, 122); 3.539, (38), (110); 1.919 (32), (303, 033).
Dissolution of ThO2-Based Oxides in Nitric Acid Solutions at Elevated Temperatures

Highly-dense spherical particles of thorium-based oxides, ThO 2 and (Th,U)O 2 , prepared by the sol-gel method were subjected to dissolution with nitric acid containing 0-0.05 mol/l NaF at high temperatures above 120 o C. The dissolution rate depended upon temperature, fluoride concentration and UO 2 content. High-temperature in the range of 120-200 o C enhanced the dissolution of the ThO 2 -based fuels. At low temperatures and/or low UO 2 concentrations, insoluble tetrafluoride precipitates were formed on the particle surfaces and they resulted in the decrease of the dissolution rates. In the present study, the apparent activation energies for the high-temperature dissolution were obtained
Variation in the chemical composition and yield of essential oil of rose-scented geranium (Pelargonium sp.) by the foliar application of metallic salts

The effects of foliar application of metallic salts (0.5% aqueous solution of sodium chloride, calcium chloride, iron sulphate, zinc sulphate, copper sulphate and nickel sulphate) on the chemical composition and yield of essential oil of rose-scented geranium (Pelargonium sp.) was studied in a pot experiment. The content of linalool, geraniol and 10-epi-γ-eudesmol in the geranium oil significantly increased and that of geranial and β-bourbonene decreased by the foliar application of metallic salts as compared to control plants. The increase in the content was 53.3%, 15.8%, 6.6%, 109.2%, 13.3% and 54.2% in linalool and 17.8%, 26.8%, 39.1%, 36.6%, 24.8% and 38.8% in geraniol over the control by the application of sodium chloride, calcium chloride, iron sulphate, zinc sulphate, copper sulphate and nickel sulphate, respectively. The content of 10-epi-γ-eudesmol was increased by 24.2%, 16.3%, 36.9%, 24.2%, 17.1% and 23.7% over the control by the application of sodium chloride, calcium chloride, iron sulphate, zinc sulphate, copper sulphate and nickel sulphate, respectively. The level of cis- and trans-rose oxide in geranium oil significantly increased and that of neral decreased by the application of sodium chlorides, zinc sulphate and nickel sulphate as compared to control. cis-3-Hexenol, isomenthone, neo-isomenthol, citronellol and citronellyl formate 2-phenylethyl tiglate and geranyl tiglate content in geranium oil was not significantly affected by the foliar application of metallic salts. The herbage and oil yield of geranium significantly increased by the foliar application of metallic salts as compared with control plants. The increase in yield was 9.9%, 9.4%, 30.6%, 29.7%, 28.6% and 21.6% in herbage and 41.9%, 23.4%, 29.6%, 29.6%, 41.9% and 41.9% in oil yield over control by the application of sodium chloride, calcium chloride, iron sulphate, zinc sulphate, copper sulphate and nickel sulphate, respectively. The oil content in the geranium was enhanced by the application of sodium chloride, calcium chloride, copper sulphate and nickel sulphate, whereas application of iron sulphate and zinc sulphate had no significant effect on the oil content. Copyright © 2008 John Wiley & Sons, Ltd.
From spin-Peierls to superconductivity: (TMTTF)2PF6 under high pressure.

The nature of the attractive electron-electron interaction, leading to the formation of Cooper pairs in unconventional superconductors, has still to be fully understood and is subject to intensive research. Here we show that the sequence spin-Peierls, antiferromagnetism, superconductivity observed in (TMTTF)2PF6 under pressure makes the (TM)2X phase diagram universal. We argue that the suppression of the spin-Peierls transition under pressure, the close vicinity of antiferromagnetic and superconducting phases at high pressure, as well as the existence of critical antiferromagnetic fluctuations above Tc strongly support the intriguing possibility that the interchain exchange of antiferromagnetic fluctuations provides the pairing mechanism required for bound charge carriers.
Perfect and modulated quasicrystals in the system Al─Fe─Cu

Abstract The occurrence of a reversible phase transformation from a rhombohedral crystalline structure to a perfect quasicrystalline state of chemical composition Al63·5Fe12·5Cu24 has been studied by transmission electron microscopy. Both direct in situ heating experiments and thermal treatments of bulk dodecahedral particles have been carried out in order to characterize the various intermediate stages of this transformation and its reversibility. The most spectacular intermediate state can be considered as a modulated quasicrystalline structure which, depending on the thermal treatment, appears either at about 550°C or at about 750°C. Under fast cooling, it may be retained as a metastable state at room temperature. A modulation mechanism of the perfect icosahedral phase is proposed based on a phason field theory. It has been shown that the observed wavelength of the modulated quasicrystalline structure can be deduced, to first order, from a dynamical phason condition applied to atomic displacements defi.
Anthropogenic CO 2 flux constraints in the Tokyo Bay Area from Lagrangian diffusive backward trajectories and high resolution in situ measurements

Abstract. In order to use high resolution in-situ measurements to constrain regional emissions of carbon dioxide (CO2), we use a Lagrangian methodology based on diffusive backward trajectory tracer reconstructions. We use aircraft, tall tower and ground sites for CO2 data collected nearby the CO2 emission hot spot of the Tokyo Bay Area during the CONTRAIL campaign, from the MRI/JMA Tsukuba tall tower and from the World Data Centre for Greenhouse Gases (WDCGG). We calculated Bayesian inversions based on EDGAR 4 and CDIAC a priori fluxes. Estimated fluxes for the Tokyo Bay Area for the analyzed period between 2005 and 2009 range between 4.80×10−7 and 3.45×10−6 kgCO2 m2 s−1 with significant time variations. Significant differences in retrieved fluxes of up to 21% were found when CONTRAIL measurements were added to the dataset. No significant trend was found in the time series of spatially averaged retrieved fluxes.
A study on fixing force generation mechanism of ER gel

Electro-rheological Gel (ERG) is a new functional elastomer which changes its surface frictional and adhesive property according to the intensity of applied electrical field. This unique property is called ERG effect. The upper sliding electrode placed on the surface of ERG is fixed by the adhesive effect of ERG under electrical field. Variable fixing forces due to adhesion are generated by this effect. However, relationship between physical factors and generated fixing force has not yet been clarified. In this study, physical mechanism of fixing phenomenon is elucidated experimentally from the view point of frictional force and adhesive force. From the results, empirical equation of generated fixing force is originally derived to establish the theory of ERG effect.
Large magnetocaloric effect in La0.845Sr0.155Mn1−xMxO3 (M = Mn, Cu, Co) perovskites

We present the results of an investigation on the magnetocaloric effect in the perovskites of La0.845Sr0. 155Mn1−xMxO3 (M = Mn, Cu, Co). It is found that there was a large magnetic entropy change, i.e. a large magneto‐caloric effect, in all these samples. Among them, the magnetic entropy change reaches a maximum value of 2.67 J/kg K at the applied field of 13.5 kOe for the Cu‐doped sample, suggesting that this material would be a suitable candidate for the advanced magnetic refrigeration technology. The large magnetic entropy change produced by the abrupt reduction of magnetization is attributed to the strong coupling between spin and lattice that occurs in the vicinity of the ferromagnetic‐paramagnetic transition temperature (TC) – which is experimentally verified by electron paramagnetic resonance study. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Internal Conversion from Upper Electronic States to the First Excited Singlet State of Benzene, Toluene, p‐Xylene, and Mesitylene

The variation with excitation wavelength of the fluorescence efficiencies of some alkyl benzenes has been studied from 2700 to 1600 A. Measurements have been made in both liquid (pure and dilute solution) and vapor phases. For pure liquids the internal conversion efficiency βλ from upper electronic states to the first excited singlet state has been found to be significantly less than unity and to increase in the order benzene, toluene, p‐xylene, mesitylene when comparisons of βλ are made at comparable excitation wavelengths. Solvent effects on βλ have been noted. No emission is observed from any alkyl benzene studied in the vapor phase for excitations beginning on the long‐wavelength side of the second absorption band and extending to shorter wavelengths.Dissociation, internal conversion to the ground state, and intersystem crossing to a triplet state are considered as mechanisms for the disappearance of the upper electronic singlet states. Measurements of the benzene‐sensitized phosphorescence of biacety.
IMPACT OF POLYETHYLENE GLYCOL ON PROLINE AND MEMBRANE STABILITY INDEX FOR WATER STRESS REGIME IN TOMATO (SOLANUM LYCOPERSICUM)

Drought is one of the most important constraints worldwide for crop growth including tomato. It adversely affects germination and seedling that ultimately reduces crop development and economic yield. Polyethylene glycol (PEG) gives an indication to abiotic stresses and has been used throughout world in various crops for successful screening and breeding against stresses. Contrarily proline protects plant tissues against stress through preventing molecular denaturation, scavenges reactive oxygen species and interacts with phospholipids. Present paper presents the results on PEG and proline estimation in tomato. The PEG screening reduced the experimental material and finally 20 genotypes (6232, 6233, 6234, 10584, 10587, 17889, 17902, 17904, 19288, 19289, 19290, 19291, 19893, Avinash-2, Feston, Nagina, Punjab Chohara, Ratan and T-4) from diverse origin were investigated for proline estimation, chlorophyll contents and membrane stability index that gave a clear reference for drought tolerance in tomato. All the techniques (PEG, Proline, MSI) related to drought screening were employed and their interactive interpretation will enable us to design future breeding strategies for tomato development under drought that is still a dream for man. Among 20 genotypes, “19291” possessed the highest proline contents hence was tolerant to drought conditions, although needs verification under actual drought for adaptability and yield potential. High MSI under stress was observed for Punjab Chuhara, Chuhara, Avinash-2, Ratan, 19893, 19291 and 6233.
Recent Changes in Atmospheric Polycyclic Aromatic Hydrocarbons (PAHs) and Nitropolycyclic Aromatic Hydrocarbons (NPAHs) in Shenyang, China

Airborne particulates were collected in three size fractions by using Anderson low-volume air samplers in Shenyang, China, in winter and summer in 2007. Compared with data obtained in 2001 at the same sites, the total concentrations of nine polycyclic aromatic hydrocarbons (PAHs) in winter decreased by 67% at one site and decreased by 40% at the other site, while the total concentrations of four nitropolycyclic aromatic hydrocarbons (NPAHs) did not decrease. This suggests that environmental countermeasures begun in 2001 were effective in decreasing the concentration of PAHs. However, in summer, the concentrations of PAHs and NPAHs rose by the factors of 4 and 5, respectively, possibly because of an increase in the number of motor vehicles.
Effect of pressure on the α relaxation in glycerol and xylitol

The effect of pressure on the dielectric relaxation of two polyhydroxy alcohols is examined by analysis of existing data on glycerol, together with new measurements on xylitol. The fragility, or Tg-normalized temperature dependence, changes with pressure for low pressures, but becomes invariant above 1 GPa. When compared at temperatures for which the α-relaxation times are equal, there is no effect of pressure (<1 GPa) on the shape of the α dispersion at higher temperatures. However, nearer Tg, pressure broadens the α peak, consistent with the expected correlation of fragility with the breadth of the relaxation function. We also observe that the α-relaxation peaks for both glycerol and xylitol show an excess intensity at higher frequencies. For xylitol, unlike for glycerol, at lower temperatures this wing disjoins to form a separate peak. For both glass formers, elevated pressure causes the excess wing to become more separated from the peak maximum; that is, the properties of the primary and excess intens.
Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation

We have developed a computer algorithm to generate quantitative molecular representations (QMRs) of asphaltenes based on experimental data. First, we generate molecular representations using a Monte Carlo method. For this purpose, we use an extensive set of aromatic and aliphatic building blocks, which are sampled randomly from the corresponding distribution and then linked together using a connection algorithm. The building blocks can be taken from a predefined inventory or generated during run time. Manually prefabricated blocks ensure model flexibility, while automatically generated blocks allow us to build large aromatic sheets. We allow for both archipelago and peri-condensed structures to be generated. Then, we use a nonlinear optimization procedure to select a small subset of molecules that gives the best match with experimental data. These experimental data consist of molecular weight (MW), elemental analysis, and nuclear magnetic resonance (NMR) spectroscopy, including both 1H and13C data. First,.
Molecular simulation of imidazolium amino acid-based ionic liquids

A series of 1-alkyl-3-methylimidazolium amino acid ionic liquids (ILs) [C n mim][Gly] were studied by molecular simulations based on the all-atom force field. Volume expansivity and heat capacities for [C2mim][Gly] were calculated for validating the force field. Site-to-site and centre-of-mass radial distribution functions were investigated to depict the microscopic structures. It is interesting to find that one [Gly]− anion could catch more than two imidazolium rings, and they may arrange approximately parallel to each other. Moreover, aggregation of the alkyl chains was observed in the ILs with alkyl side chains longer than or equal to C4.
Microbial Dynamics during Bioremediation of a Crude Oil-Contaminated Coastal Wetland

Abstract In 1996, a controlled crude oil application was conducted at a Texas intertidal, coastal wetland to determine the effectiveness of two biostimulation treatments in these sensitive areas. An inorganic nutrient treatment and inorganic nutrient plus a potential electron acceptor (nitrate) treatment were examined. As part of this research, polycyclic aromatic hydrocarbon (PAH)-degrading, aliphatic-degrading, and total heterotrophic microbial numbers were monitored. Using a randomized, complete block design consisting of 21 plots, microbial data from biostimulation treatment plots were statistically compared to oiled control plots to assess treatment differences. Sediment samples from all plots receiving oil showed exponential increases in the numbers of aliphatic (n-alkane) and PAH-degrading microorganisms. This increase was observed at both 0 to 5 cm and 5 to 10 cm sample depths. Statistical analysis, however, revealed no significant differences in the numbers of aliphatic-degrading or PAH-degrading microorganisms between treatment plots and oiled control plots or between treatments on any sample day. The numbers of PAH- and aliphatic-degrading microorganisms returned to near pre-application levels by the end of the monitoring period. Ratios of hydrocarbon-degrading microbes to total heterotrophs also increased as a result of the oil application and returned to pre-application levels by the end of the monitoring period. Overall, the populations of hydrocarbon-degrading microorganisms illustrated a well-documented response to crude oil. However, the addition of the biostimulation treatments did not significantly increase the numbers of aliphatic-degrading, PAH-degrading, or total heterotrophic microorganisms over populations on control plots.
Fine Root Dynamics in Thinned and Limed Pitch Pine and Japanese Larch Plantations

ABSTRACT To investigate fine root dynamics after thinning (50% of standing tree) and liming calcium magnesium carbonate[CaMg(CO3)2] 2 Mg ha− 1, a 2-year study was performed in 40-year-old pitch pine (Pinus rigida Mill.) and 44-year-old Japanese larch (Larix leptolepis Gord.) plantations in central Korea. Mean total fine root mass (kg ha− 1± SE) in the control, thinned, and limed plots were 1234 ± 32, 1346 ± 67, and 1134 ± 40 for the pitch pine plantation and 1655 ± 48, 1953 ± 58, and 1868 ± 70 for the Japanese larch plantation, respectively. Live fine root mass of pitch pine at 0-10 cm soil depth decreased after thinning and liming. In addition, liming significantly increased dead fine root mass of Japanese larch. Fine root production (kg ha− 1 yr− 1± SE) in the control, thinned and limed plots was 1108 ± 148, 2077 ± 262, and 1686 ± 103 for the pitch pine plantation and 1762 ± 103, 1886 ± 277, and 2176 ± 271 for the Japanese larch plantation, respectively. Fine root turnover rates increased after liming for both plantations. Fine root nitrogen (N) and phosphorus (P) concentrations of Japanese larch (1.012% of N and 0.073% of P) were higher than those of pitch pine (0.809% of N and 0.046% of P) in the control. Also N and P inputs into soil through fine root turnover increased after treatments. Results indicated that comparing fine root dynamics among forest types and after forest management practices might influence differences in soil fertility and underground nutrient cycling.
Chemical pools of cadmium, nickel and zinc in polluted soils and some preliminary indications of their availability to plants

Summary This study was conducted to determine the chemical distribution and plant availability of Cd, Zn and Ni in eight metal-polluted soils in southern Ontario, Canada. There were altogether 30 different soil samples because two of the soils had received various sewage sludge treatments. The soils were sequentially extracted with 1 m ammonium acetate to remove soluble plus exchangeable metals, with 0.125 m Cu(II) acetate to remove complexed metals, and with 1 m HNO3 to dissolve chemisorbed or occluded metals and precipitates such as oxides and carbonates. Expressed as a percentage of the metal soextracted, exchangeable Cd and Zn and Ni; complexed Cd and Zn>Ni and Ni>Zn>Cd in the acid-soluble pool. With a few exceptions (soils with high organic matter content or low pH) at least 50 per cent of the extracted metal was in the acid-soluble pool. The percentage of metal complexed was significantly correlated with organic matter content. The percentage of metal in the acid-soluble fraction was significantly correlated with soil pH. Preliminary findings based on the results with two soils suggested that for Cd and Zn plant availability was correlated with the concentrations of exchangeable, complexed or acid-soluble pools of Cd and Zn.
Process Intensification: Precipitation of Barium Sulfate Using a Spinning Disk Reactor

In this work, the use of a spinning disk reactor as a unit for a reaction−precipitation process is investigated. An experimental study is reported concerning the precipitation of barium sulfate from aqueous solutions at 25 °C on a spinning disk of 0.5 m in diameter. At a rotational speed higher than 900 rpm, spontaneous precipitation took place and crystals ∼0.7 μm in size were produced. At a supersaturation ratio of 2000, the number of generated crystals is comparable with those reported in the literature when a T-mixer is used, but in the case of the spinning disk, a much lower specific dispersed power is required.