Miracle-dz/UniFAR-FTUs huggingface dataset:
Effects of selected reducing agents on microbiologically mediated reductive dechlorination of aroclor® 1242

The effect of various chemical reducing agents on the anaerobic microbial reductive biotransformation of polychlorinated biphenyls (PCBs) was investigated using Aroclor® 1242 at a concentration of 600 μg/g soil and microorganisms eluted from Hudson River sediments. The investigation sought to determine how various reducing agents influenced PCB dechlorination rates, patterns, and acclimation periods. Three reducing agents were incorporated into culture media : amorphous ferrous sulfide, sodium sulfide with sodium thioglycollate, and sodium sulfide with amorphous ferrous sulfide. All cultures were incubated statically under methanogenic conditions and ambient incubation temperatures of about 20°C. Cultures utilizing both sodium sulfide and ferrous sulfide together demonstrated the most extensive removal of meta- and para-chlorines, the highest average dechlorination rate, the greatest dechlorination of tri- and tetrachlorinated biphenyls, and the greatest accumulation of dichlorobiphenyl homologues. Overall, treatments incorporating ferrous sulfide, alone or in combination with sodium sulfide, demonstrated the ability to more effectively dechlorinate tri-ortho-substituted tetrachlorobiphenyls and pentachlorobiphenyls which had commonly positioned chlorines. Under these same conditions, dichlorobiphenyls, which are more amenable to aerobic dechlorination conditions, increased from 25% (molar basis) initially to levels greater than 60%.
Molecular SIMS imaging; spatial resolution and molecular sensitivity: have we reached the end of the road? Is there light at the end of the tunnel?

This article describes how advances in instrument development facilitate the generation of high‐contrast secondary ion images by employing polyatomic ion beams and sampling in excess of the traditional static limit. The ability to perform high primary ion fluence molecular imaging with good mass resolution and spatial resolution on an improved time scale provides a new means of exploring the challenges presented by biological analysis with SIMS and provides an insight into requirements of sample preparation and data interpretation. These benefits and challenges are highlighted using examples of ToF‐SIMS imaging of rat brain and rat kidney tissue sections. Copyright © 2010 John Wiley & Sons, Ltd.
Kaolin fractal dimension. Comparison with other properties

Abstract The fractal dimension values of several kaolins with different structural order and properties have been calculated from N2-adsorption isotherm data according to the Neimark method. All kaolins show a fractal regime in the same nitrogen relative pressure range, with fractal dimension values ranging between 2.38 and 2.57. The correlation between fractal dimension and other kaolin characteristics (structural order of kaolinite, BET surface area, brightness and particle-size distribution) was determined. The correlation matrix shows that the fractal dimension (Ds) is highly correlated with the degree of structural order-disorder and is also moderately correlated with the particle-size distribution and brightness. No correlation was observed between BET and Ds, probably because the first is a measurement of the accessible surface while Ds represents the scaling properties of the area. As Ds is a parameter easily calculated and related to the degree of surface heterogeneity, and well correlated with other kaolinite parameters, it can be used to estimate a set of kaolin technical properties for suitability of the kaolin in the paper industry.
Modeling of fluidized bed reactors with two reaction zones

In the present work, a mathematical model is presented for simulating fluidized bed reactors with two zones. Two reactions have been chosen as being representative of the two main uses of this kind of catalytic reactors: propane dehydrogenation and n-butane partial oxidation. The experimental data obtained in a bench scale plant have been simulated using the same fluid-dynamic model for both reactions, based generally on the description of the three-phase model and kinetic models previously developed. By applying those models, most of the trends experimentally checked can be well forecast, gaining a better understanding of the behavior of reactors and reactions. On the other hand, some parameters that could not be determined experimentally, such as the velocity of solid circulation or the oxidation state of the VPO catalyst, turned out to be among the most important reactor-related variables. © 2006 American Institute of Chemical Engineers AIChE J, 2006
Methanesulfonate and p-toluenesulfonate salts of the N-methyl-N-alkylpyrrolidinium and quaternary ammonium cations: novel low cost ionic liquids

The preparation and characterization of a series of novel salts, based on the N-methyl-N-alkylpyrrolidinium or quaternary ammonium organic cations coupled with sulfonate type anions, namely the mesylate (CH3SO3−) and tosylate (CH3C6H4SO3−) anions are reported. These salts are analogues of the previously described organic cation bis(trifluoromethanesulfonyl)amide (TFSA) salts that form useful ionic liquids of interest in “Green” synthesis. Several of the salts are liquid below 50 °C, e.g. tributylhexylammonium tosylate and ethylmethylpyrrolidinium mesylate and one is liquid at and below room temperature (tributylhexylammonium mesylate). These new salts have a cost advantage over salts of the TFSA−, PF6− and CF3SO3− anions. Electrochemical and thermal properties have been investigated. The salts are stable to beyond 100 °C and exhibit electrochemical potential windows of at least ±2 V vs. Ag/Ag+. Some of the salts exhibit multiple crystalline phases below their melting points, potentially indicative of plastic crystal behaviour, whilst others showed more simple solid–liquid behaviour. Many of the salts were found to be glass forming.
Environmental Modelling: Finding Simplicity in Complexity

Preface. List of Figures. List of Tables. Introduction (John Wainwright and Mark Mulligan). Part I: Modelling and Model Building. 1 Modelling and Model Building (Mark Mulligan and John Wainwright ). Part II: The State of the Art in Environmental Modelling. 2 Climate and Climate-System Modelling (L. D. Danny Harvey). 3 Soil and Hillslope Hydrology (Andrew Baird). 4 ModellingCatchment Hydrology (Mark Mulligan). 5 Modelling Fluvial Processes and Interactions (Katerina Michaelides and John Wainwright). 6 Modelling the Ecology of Plants (Colin P. Osbourne). 7 Spatial Population Models for Animals (George L. W. Perry and Nick R. Bond). 8 Ecosystem Modelling: Vegetation and Disturbance (Stefano Mazzoleni, Francisco Rego, Francesco Giannino and Colin Legg). 9 Erosion and Sediment Transport (John N. Quinton). 10 Modelling Slope Instability (Andrew Collison and James Griffiths). 11 Finding simplicity in complexity in biogeochemical modelling (Harald Sverdrup and Hordur Haraldsson). 12 Modelling human decision making (John Wainwright and Mark Mulligan). 13 Modelling land-use change (Eric F. Lambin). Part III: Models for Management. 14 Models in Policy Formulation and Assessment: The WADBOS decision support system (Guy Engelen). 15 Decision Support Systems for Managing Water Resources (Sophia Burke). 16 Soil Erosion and Conservation (Mark A. Nearing). 17 Modelling in Forest Management (Mark J. Twery). 18 Stability and Instability in the Management of Mediterranean Desertification (John B. Thornes). Part IV: Current and Future Developments. 19 Scaling Issues in Environmental Modelling (Xiaoyang Zhang, Nick A. Drake and John Wainwright). 20 Environmental Applications of Computational Fluid Dynamics (Nigel G. Wright and Chris J. Baker). 21 Self-Organization and Cellular Automata Models (David Favis-Mortlock). 22 Data-Based Mechanistic Modelling and the Simplification of Environmental Systems (Peter C. Young, Arun Chotai and Keith J. Beven). 23 Pointers for the Future (John Wainwright and Mark Mulligan).
New crystalline salt forms of levofloxacin: conformational analysis and attempts towards the crystal structure prediction of the anhydrous form

Structural information on the anhydrous forms of levofloxacin, a broad spectrum fluoroquinolone antibiotic drug, is limited as it readily converts into the more stable hemihydrate form. Obtaining single crystals of the anhydrous form will be a challenge in this situation. Herein, we report six novel carboxylic acid salt forms of levofloxacin and our attempts towards the crystal structure prediction of its anhydrous form. In-depth analysis of various possible conformations of levofloxacin was performed with the help of high level density functional theory calculations. Useful structural insights obtained from crystal structure analysis of two known hydrates and six new salt forms of levofloxacin were utilized to identify the most probable supramolecular synthons. Synthon information obtained from these crystalline forms was used in the re-ranking of computationally generated crystal structures to arrive at a set of most probable crystal structures for the anhydrous form. A comparison of the crystal structures of the two hydrate forms with the predicted anhydrous form of levofloxacin was performed to understand the hydration–dehydration behaviour.
Using a low temperature crystallization process to prepare anatase TiO2 buffer layers for air-stable inverted polymer solar cells

In this study, we fabricated inverted polymer solar cells featuring titanium dioxide (TiO2) as the electron collection layer and vanadium (V) oxide (V2O5) as the hole collection layer. TiO2 films (anatase phase) were prepared by combining electrochemical deposition with high-pressure crystallization. The low temperature process used to obtain the TiO2 films minimized interdiffusion of Ti and In species between the TiO2 and ITO films and maintained the conductivity of the indium tin oxide substrate. The inverted device reached a power conversion efficiency of 3.22% and exhibited much better stability under ambient conditions relative to that of the corresponding conventional device.
Controlled synthesis of Pd–NiO@SiO2 mesoporous core–shell nanoparticles and their enhanced catalytic performance for p-chloronitrobenzene hydrogenation with H2

In this work, Pd–NiO@SiO2 core–shell mesoporous nanocatalysts with ~4 nm Pd–NiO heteroaggregate nanoparticle cores and ~17 nm mesoporous silica shells were successfully synthesized by a sol–gel method. The surfactant-capped PdNi alloy nanoparticles were coated with SiO2 through hydrolysis of tetraethylorthosilicate to obtain PdNi@SiO2 nanoparticles, and the mesoporous Pd–NiO@SiO2 core–shell nanocatalysts were formed after removal of surfactants by calcination at 500 °C and subsequent H2 reduction at 200 °C. The characterization results by XRD, TEM and BET revealed that Pd–NiO@SiO2 nanocatalysts were highly stable with the maintenance of intact core–shell structures under high-temperature thermal treatments. The Pd–NiO@SiO2 nanocatalysts illustrated a superior catalytic performance for p-chloronitrobenzene hydrogenation with H2 to the control Pd@SiO2 nanocatalysts. The catalytic performance enhancement of Pd–NiO@SiO2 nanocatalysts is ascribed to the strong interaction between Pd and NiO in the cores, where the interfaces may be beneficial for hydrogenation reactions.
Photocatalytic Degradation of Polycyclic Aromatic Hydrocarbons on Soil Surfaces Using Fe2O3 under UV Light

The photocatalytic degradation of phenanthrene (PHE), pyrene (PYRE) and benzo[a]pyrene (BaP) on soil surfaces in the presence of Fe2O3 using ultraviolet (UV) light source was investigated. The effects of various factors, namely Fe2O3, soil pH, and humic acid, on the degradation performance of polycyclic aromatic hydrocarbons (PAHs) were studied. The results show that photocatalytic degradation of PAHs follows the pseudo-first-order kinetics. Catalyst Fe2O3 accelerated the photodegradation of PHE, PYRE and BaP significantly. In acidic or alkaline conditions, the photocatalytic degradation rates of the PAHs were greater than those in neutral conditions. Humic acid significantly enhanced the PAH photocatalytic degradation by sensitizing radicals capable of oxidizing PAHs.
Synthesis, Characterization, and Crystal Structure of [N′-(3-Ethoxy-2-hydroxybenzylidene)-4-fluorobenzohydrazido](quinolin-8-olato)oxovanadium(V)

A new oxovanadium(V) complex, [N'-(3-ethoxy-2-hydroxybenzylidene)-4-fluorobenzohydrazido](quinolin-8-olato)oxovanadium(V), [VO(EFH)(QN)], where EFH is the anion of N'-(3-ethoxy-2-hydroxybenzylidene)-4-fluorobenzohydrazide, and QN is the anion of 8-hydroxyquinoline, was prepared and characterized by elemental analysis, infrared spectra, thermal analysis and single-crystal X-ray diffraction. The complex crystallizes in the monoclinic space group P21/n, with unit cell dimensions a = 8.3921(4) Å, b = 28.200(1) Å, c = 10.0237(5) Å, β = 102.394(1)°, V = 2316.9(2) Å3, Z = 4, GOOF = 1.101, R1 = 0.0464, and wR2 = 0.1081. The V atom is coordinated by the three donor atoms of EFH and two donor atoms of QN, as well as one oxo oxygen group, forming an octahedral coordination.
Ceramides Extracted from Wool: Pilot Plant Solvent Extraction

Ceramides extracted from wool fibers have proved to be beneficial in pharmaceutical and cosmetic formulations in the treatment and care of skin and human hair. This work sought to obtain internal wool lipid extract enriched in ceramides at pilot plant level without causing significant damage to the wool fiber. To this end, two extraction methodologies were performed using two solvents — acetone and methanol. Analyses of wool extracts were performed by thin layer chromatography coupled to an automated ionization detector, and chemical and mechanical evaluations of extracted wool were carried out. Larger amounts of ceramides were obtained when wool fibers were extracted with methanol than with acetone with some modifications of the fiber properties. This lipid extract could be a by-product with a high added value for the wool industry.
Recognition of Anions Using Metalloporphyrin‐Based Ion‐Selective Membranes: State‐of‐the‐Art

The principles, recent achievements and challenges related to the use of metalloporphyrins as ionophores in the development of polymeric anion-selective membranes are reported. The advantages and disadvantages of dimer-monomer equilibria existing within the membrane phase when using certain metalloporphyrins are discussed with respect to their effect on the response characteristics of the resulting anion sensors. The influence of membrane composition and pH of sample solution on these equilibria is described. The possibility of employing both potentiometric and optical transduction modes for anion recognition with metalloporphyrin doped polymer membranes is shown.
Hydrogenation of NO and NO2 over palladium and platinum nanocrystallites: Case studies using field emission techniques

In this work, we investigate the catalytic hydrogenation of NO over palladium and platinum and of NO2 over platinum surfaces. Samples are studied using field emission techniques including field emission/ion microscopies (FEM/FIM). The aim of this study is to obtain detailed information on the non-linear dynamics during NOx hydrogenation over nanocrystallites at the atomic scale. The interaction between Pd and pure NO has been studied between 450 K and 575 K and shows the dissociative adsorption of NO. After the subsequent addition of hydrogen in the chamber, a surface reaction with the oxygen-adlayer can be observed. This phenomenon is reversible upon variation of the H2 pressure, exhibits a strong hysteresis behaviour but does not show any unstable regime when control parameters are kept constant. On platinum, NO is dissociated and the resulting O(ads) layer can also react with H2. Although occurring on both Pd and Pt metals, the reaction mechanism seems to be different. On palladium, NO dissociation takes place on the whole visible surface area leading to a “surface oxide” that can be reacted off by raising the H2 pressure whereas on Pt, the catalytic reaction is self-sustained and restricted to 〈001〉 zone lines comprising {011} and {012} facets and where self-triggered surface explosions are observed. Two kinetic phase diagrams were established for the NO–H2 reaction over palladium and platinum samples under similar experimental conditions. Their shapes reflect a different chemical reactivity of metal surfaces towards oxygen species resulting from the dissociation of NO. NO2 hydrogenation is followed over Pt samples and shows self-sustained kinetic instabilities that are expressed as peaks of brightness that are synchronized over the whole active area (corresponding to the 〈001〉 zone lines as in the NO case) within 40 ms, the time resolution of the video-recorder used for this work.
Micro/nanotextured polymer coatings fabricated by UV curing-induced phase separation: creation of superhydrophobic surfaces

Inspired by naturally occurring superhydrophobic surfaces, a number of approaches have been attempted to create specific surfaces having both micro- and nanoscale textures. To bring the artificial superhydrophobic surfaces closer to practical applications, a widely usable and simpler method that is systematically derived is required. Here, we describe a unique UV light-triggered micro/nanofabrication system for creating superhydrophobic surfaces, where the basic idea underlying this method comes from polymerization-induced phase separation (PIPS) phenomena. The operation consists of a three-step sequence and can be quickly performed within several minutes under an open-air condition: (1) coating of a precursor mixture for PIPS on a substrate, (2) UV curing to induce phase separation between the growing polymers and solvents, and (3) ethanol flushing to remove solvents to leave a specific texture at the surface. By selecting appropriate components of the PIPS mixture (cross-linkable monomers, solvents, and soluble polymer additives), phase separation rapidly and effectively occurred even in the film UV-polymerization format through the increasing thermodynamic instability; thereby specialized surfaces having micro- and nanoscale textures could be logically constructed. On the basis of the systematic investigation, this method was thus proved to be versatile and applicable for rational design of creating both transparent superhydrophobic films and water repellent fabric textiles.
Diffusion Mechanism of Phosphorus from Phosphorous Vapor in Amorphous Silicon Dioxide Film Prepared by Thermal Oxidation

The diffusion mechanism of phosphorus into thermally grown SiO2 films from phosphorus vapor has been investigated using secondary ion mass spectrometry, wet-chemical spectrophotometric measurements, and x-ray photoelectron spectroscopy. The diffusion coefficients of phosphorus in SiO 2 films were determined in the temperature range 1273 to 1373 K: Dp/cm 2 s -1 = 3.79 x 10 9 exp (-221000/RT) where R is 8.31 J K -1 mol -1 . The solubilities of phosphorus in SiO 2 , films at 1373 K ranged between 3.0 x 10 20 and 2.0 x 10 22 cm 3 in the P 2 partial pressure range 0.001 to 0.22 atm and were approximately proportional to the first power of the P 2 partial pressure. The x-ray photoelectron spectra revealed the presence of phosphorous pentoxide and atomic silicon in SiO2 films which underwent phosphorus diffusion. The mechanism for phosphorus diffusion in SiO 2 films is as follows: after dissolving into the interstitial site of SiO2 in the form of P2, phosphorus is incorporated into the network of SiO 2 by exchanging its site with silicon in the lattice site and diffuses through the silicon lattice sites.
Di­aqua­bis(1,10-phenanthroline)­cobalt(II) diorotate 2.25-hydrate

In the title compound, [Co(C12H8N2)2(H2O)2](C5H3N2O4)2·2.25H2O, the cobalt cation, located on a twofold axis, is coordinated by two symmetry-related aqua ligands together with a pair of symmetry-related bidentate phenanthroline (phen) mol­ecules, and exhibits a distorted octahedral coordination. The unique orotate anion in the asymmetric unit has a single negative charge. The coordin­ated water mol­ecules link the orotate ions to the metal complex via O—H⋯O hydrogen bonds. Each uncoordinated water mol­ecule is hydrogen bonded to orotate ions through O—H⋯O hydrogen bonds.
Automatically Generating Natural Language Descriptions of Images by a Deep Hierarchical Framework

Automatically generating an accurate and meaningful description of an image is very challenging. However, the recent scheme of generating an image caption by maximizing the likelihood of target sentences lacks the capacity of recognizing the human–object interaction (HOI) and semantic relationship between HOIs and scenes, which are the essential parts of an image caption. This article proposes a novel two-phase framework to generate an image caption by addressing the above challenges: 1) a hybrid deep learning and 2) an image description generation. In the hybrid deep-learning phase, a novel factored three-way interaction machine was proposed to learn the relational features of the human–object pairs hierarchically. In this way, the image recognition problem is transformed into a latent structured labeling task. In the image description generation phase, a lexicalized probabilistic context-free tree growing scheme is innovatively integrated with a description generator to transform the descriptions generation task into a syntactic-tree generation process. Extensively comparing state-of-the-art image captioning methods on benchmark datasets, we demonstrated that our proposed framework outperformed the existing captioning methods in different ways, such as significantly improving the performance of the HOI and relationships between HOIs and scenes (RHIS) predictions, and quality of generated image captions in a semantically and structurally coherent manner.
The Bad and the Good—Microorganisms in Cultural Heritage Environments—An Update on Biodeterioration and Biotreatment Approaches

Cultural heritage objects constitute a very diverse environment, inhabited by various bacteria and fungi. The impact of these microorganisms on the degradation of artworks is undeniable, but at the same time, some of them may be applied for the efficient biotreatment of cultural heritage assets. Interventions with microorganisms have been proven to be useful in restoration of artworks, when classical chemical and mechanical methods fail or produce poor or short-term effects. The path to understanding the impact of microbes on historical objects relies mostly on multidisciplinary approaches, combining novel meta-omic technologies with classical cultivation experiments, and physico-chemical characterization of artworks. In particular, the development of metabolomic- and metatranscriptomic-based analyses associated with metagenomic studies may significantly increase our understanding of the microbial processes occurring on different materials and under various environmental conditions. Moreover, the progress in environmental microbiology and biotechnology may enable more effective application of microorganisms in the biotreatment of historical objects, creating an alternative to highly invasive chemical and mechanical methods.