Miracle-dz/UniFAR-FTUs huggingface dataset:
Aqueous-microwave synthesized carboxyl functional molecular ribbon coordination framework catalyst for the synthesis of cyclic carbonates from epoxides and CO2

A carboxyl-containing coordination polymer catalyst {Cu(Hip)2(Bpy)}n (CHB) was synthesized rapidly in an aqueous medium using microwave energy and characterized for its structure, morphology, acid-base sites and heterogeneity using experimental and physicochemical techniques. The microwave route was established as competent with the hydrothermal pathway. Exploration of the coordination modes of metal–organic framework (MOF) ligands, especially carboxyl spacers, in achieving reactive functional groups is herein illustrated as crucial rather than focusing merely on the porosity of MOF catalysts. The work represents the first report of a carboxyl-containing MOF class material employed for synthesizing cyclic carbonates from epoxide and CO2. The metal–carboxyl mediated cycloaddition of allyl glycidyl ether and CO2 by the cooperative influence of Cu2+ and the COOH of CHB was synergistically enhanced by an ionic liquid co-catalyst to obtain allyl glycidyl carbonate in 89% yield at optimised reaction conditions. The epoxide substrate scope, effect of reaction parameters and catalyst recyclability (up to 5 cycles) were also studied.
Diagnostics of treeing degradation by image processing

In this communication, a system to measure treeing degradation phenomena in organic insulating materials, using an image sensor, is discussed. Using an image processing technique, tree features immediately after tree initiation as well as changes in the configuration of the tree were measured, which up to now have been extremely difficult to observe by conventional visual methods. As a result, it was possible to record the image of tree propagation immediately after its first appearance, and to describe the specific characteristics of tree growth in terms of length, degraded area, sequential images, and other features extracted from the computer-processed image. >
Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters

Size in combination with low symmetry makes theoretical studies of the properties of clusters a challenge. This is in particular the case when the studies also shall identify the structures of the lowest total energy. We discuss here various methods for calculating the structural, energetic, and electronic properties of nanoparticles, emphasizing that the computational method always should be chosen carefully according to the scientific questions that shall be addressed. Therefore, different approximate methods for calculating the total energy of a given structure are discussed, including the embedded-atom method and a parameterized density-functional method. Moreover, different approaches for choosing/determining the structures are presented, including an Aufbau/Abbau method and genetic algorithms. In order to illustrate the approaches we present results from calculations on metallic and semiconducting nanoparticles as well as on nanostructured HAlO.
70 Electrostatic properties of bacterial DNA and promoter predictions

Electrostatic potential distribution (EPD) around a DNA molecule seems to be the only physical property that could be recognized by other molecules from a distance. More than 10 years ago, a method for simple and fast calculation of EPD was proposed in our laboratory (Polozov et al., 1999). It is based on Coulomb formula and allows us to estimate the main EPD patterns for DNA sequences of a size of a whole prokaryotic genome. We applied the projection on latent structures discriminant analysis (PLS-DA) (Sarker & Rayens, 2003) to create three types of model to discriminate promoter and nonpromoter sequences of the Escherichia coli K-12 genome on the basis of its EPD profiles. Randomized, coding, and promoter-like regions were used to train models as the nonpromoter sequences. The information about promoters and promoter-like regions was taken from the sources (Regulon 6.0, S) Gama-Castro et al. (2008) and Shavkunov et al. (2009), respectively. By our models, we evaluated the probability of there being a possible transcription start site (TSS) at the E. coli K-12 whole genome EPD with a 1 Å step. It was shown that more than 2500 real promoters have TSS predicted in the regions [−50, +10] Å around the annotated +1 position and so could be classified as recognized TSS. No additional information about the nucleotide sequence, such as localization and direction of nearby ORF or positions of annotated gene start codons, were taken into account for these predictions. This makes the methods of EPD analysis good candidates for the development of multistep promoter searching algorithms.
The octanol–water partition coefficient of aromatic solutes: the effect of electronic interactions, alkyl chains, hydrogen bonds, and ortho-substitution

The calculation from structure of the hydrophobic parameter, log P(octanol–water), involves the addition of fragment values (or of π constants to parent log P) plus correction factors for interactions not present in the standard state from which the f or π values were determined. In this paper the important correction factors for multply substituted aromatic solutes are classified as: electronic, negative ortho, hydrogen bonding, and alkyl–aryl. The electronic factor Fσ is best treated as a continuous function in a manner similar to Hammett's ρσ product. Both field and resonance components appear to be present in the electronic effect. σ and ρ values for 50 substituents are reported in a generalized structural form which makes possible estimation of many others. While the other factors F0,FHB, and Fαφ are probably continuous functions also, they are conveniently treated as ‘quantized’. Calculated in this way, the standard deviation for nearly 400 solutes amounts to less than twice the estimated error in their measurement, and thus a more precise estimation of these effects is unwarranted at this time. The overall equation is: observed log P= additive log P+ρσ– 0.29F0+ 0.63FHB– 0. 15Fαφ.
Prediction of prostate cancer and multilayer artificial neural network Prediction of prostate cancer by deep learning with multilayer artificial neural network

Introduction: To predict the rate of prostate cancer detection on prostate biopsy more accurately, the performance of deep learning using a multilayer artificial neural network was investigated. Methods: A total of 334 patients who underwent multiparametric magnetic resonance imaging before ultrasonography-guided transrectal 12-core prostate biopsy were enrolled in the analysis. Twenty-two non-selected variables, as well as selected ones by least absolute shrinkage and selection operator (Lasso) regression analysis and by stepwise logistic regression analysis were input into the constructed multilayer artificial neural network (ANN) programs; 232 patients were used as training cases of ANN programs, and the remaining 102 patients were for the test to output the probability of prostate cancer existence, accuracy of prostate cancer prediction, and area under the receiver operating characteristic (ROC) curve with the learned model. Results: With any prostate cancer objective variable, Lasso and stepwise regression analyses selected 12 and nine explanatory variables from 22, respectively. Using trained ANNs with multiple hidden layers, the accuracy of predicting any prostate cancer in test samples was about 5–10% higher compared to that with logistic regression analysis (LR). The AUCs with multilayer ANN were significantly larger on inputting variables that were selected by the stepwise logistic regression compared with the AUC with LR. The ANN had a higher net benefit than LR between prostate cancer probability cutoff values of 0.38 and 0.6. Conclusions: ANN accurately predicted prostate cancer without biopsy marginally better than
Dehydrated hazelnut husk carbon: a novel sorbent for removal of Ni(II) ions from aqueous solution

Abstract The present study has been performed to examine the adsorption ability of novel sorbent dehydrated hazelnut husk carbon (DHHC) towards Ni(II) ions from aqueous solution using the batch adsorption technique. The effective factors such as initial pH of the aqueous solution, contact time, initial Ni(II) concentration, adsorbent dosage, and temperature were investigated. The studies were also conducted to understand the effect of some co-existing ions which may be present in aqueous solutions. DHHC showed good adsorption potential for Ni(II) ions. The optimum initial pH value was selected as 5.0. The experimental data fitted well to the Langmuir adsorption isotherm model. Among the kinetic models tested for the adsorption of Ni(II), the pseudo-second-order model showed a good fit of the kinetic data. The thermodynamic parameters including the Gibbs free energy (ΔG), enthalpy (ΔH), and entropy (ΔS) changes indicated that the adsorption of Ni(II) ions onto DHHC was feasible, spontaneous, and exothermic.
Hydrolysis of Pure and Sodium Substituted Calcium Aluminates and Cement Clinker Components Investigated by in Situ Synchrotron X‐ray Powder Diffraction

The hydrolysis of pure and sodium-substituted calcium aluminates and cement clinker phases was investigated in situ in the temperature range 25°-170°C, using the angle dispersive powder synchrotron powder X-ray diffraction technique. The final hydrolysis product in all cases was Ca 3 Al 2 (OH) 12 . The intermediate phase Ca 4 Al 2 O 7 . 19H 2 O was formed from the pure calcium aluminates, and the intermediate phases Ca 4 Al 2 O 7 . xH 2 O, x = 11, 13, or 19, were formed from the cement clinker phases.
Atomistic modelling of the interaction between peptides and carbon nanotubes

Interactions between single-walled carbon nanotubes (SWNT) and peptides are investigated. An existing polarizable force field, using distributed multipoles up to quadrupoles for the electrostatics, is modified to include a description of the non-bonded interactions between a SWNT and peptides. Adsorption energies and structures calculated with this potential are compared with data from electronic structure theory. Simulations of binding and non-binding peptide aptamers, as identified from experiment, are shown to agree with current experimental observations.
Surface-enhanced Raman spectroscopic analysis of fonofos pesticide adsorbed on silver and gold nanoparticles

Surface-enhanced Raman scattering (SERS) spectra of fonofos, an organophosphorous pesticide (OPP), were recorded using citrate-reducedsilver(Ag)andgold(Au)colloidalnanoparticlesintheformofdriedfilms.Inthisstudy,significantenhancements wereachievedwithfonofosconcentrationsdownto ∼10 ppmwiththeAgcolloids,demonstratingapotentialforthetechnique in the analysis of fonofos residues. Successful formation of the SERS-active metal aggregates was indicated by the presence of a plasmon band at longer wavelengths in the UV‐visible spectrum. Transmission electron microscopy (TEM) images revealed distinctively different morphologies of the aggregates formed by the two metals, while the observed SERS spectral features of fonofos were also found to be different for molecules adsorbed on Ag and Au colloidal surfaces. This evidence suggests metal-induced changes in adsorption behavior of the fonofos analyte, leading to the different binding structures onto the different metal surfaces. Comparisons between the most prominent SERS-enhanced bands and the precise mode descriptions predictedthroughdensityfunctionaltheory(DFT)simulationsattheB3LYP/6-311+G(d,p)levelallowedanin-depthorientation analysisoftheadsorbedspeciesonmetalsurfaces.Nevertheless,theringvibrationswerefoundtopossessamajorcontribution in the observed SERS enhancementsfor both metal nanoparticles. Copyright c � 2010 John Wiley & Sons, Ltd. Supporting information may be found in the online version of this article.
Information theory, distance matrix, and molecular branching

Information theory was used in defining several measures of the topological properties of molecules, namely, information for adjacency, incidence, polynomial coefficients of the adjacency matrix, and for distances of molecular graphs. The latter was found to have a greater ability for discrimination between structural isomers than all known topological indices and to be a very appropriate measure of branching. All the quantities related to the distance matrix (two information measures, the Weiner number and the largest eigenvalue of the characteristic polynomial) were found to reflect in the same way the main features of molecular branching. On this basis, as well as on the basis of general expressions for information content and Wiener number derived for tree graphs, the essence of molecular branching was expressed in a number of rules. It was shown that these theoretical rules on branching are in agreement with the intuitive understanding of branching and are reflected in a large number of molecular properties.
HTFFR kinetics studies of Al+CO2→AlO+CO from 300 to 1900 K, a non‐Arrhenius reaction

High‐temperature fast‐flow reactors (HTFFR) were used to obtain the rate coefficients k1 (and their accuracies) for the reaction Al +CO2→AlO+CO. At 310, 490, 750, 1500, and 1880 K, k1 is found to be (1.5±0.6) ×10−13, (6.9±2.7) ×10−13, (1.6±0.7) ×10−12, (9.0±3.8) ×10−12, and (3.8±1.5) ×10−11, respectively (all in ml molecule−1 s−1 units). For this temperature range k1(T) may be expressed by the curve fitting equation k1(T) =2.5 ×10−13 T1/2 exp(−1030/T)+1.4×10−9 T1/2 exp(−14 000/T). The data also indicate a wall‐oxidation process of zeroth order in [CO2] with γAl of 10−3 to 10−2, not measurably dependent on T. Factors affecting the accuracy of the measurements are discussed. Over the 310–750 K range k1(T) obeys an Arrhenius expression, with an activation energy of 2.6±1.3 kcal mole−1, which implies D(Al–O) ? 122 kcal mole−1. Above 750 K, k1(T) increases much more rapidly with T. This behavior cannot be described on the basis of simple transition state theory alone; the most probable additional factors involv.
Correlation of Microstructure with Corrosion and Electrochemical Behavior of the Batch-Type Hot-Dip Al-Zn Coatings: Part I. Zn and 5%Al-Zn Coatings

Abstract The batch-type hot-dip Zn and 5%Al-Zn coatings were investigated in the present work for correlations between their corrosion resistance, electrochemical behaviors, and microstructures. The microstructures of the coatings were altered with air cooling and water quenching for studying the corrosion resistance mechanism. Polarization curves can distinguish the layering character of the Zn coating. The 5%Al-Zn coatings possess prominent electrochemical passivation behavior. Intermetallic layers formed mainly between Fe and Al, adhering to substrate, were identified with energy-dispersive x-ray analysis and were believed to be responsible for the passivation phenomena observed in polarization curves. Faster cooling speed tends to lower the corrosion potential, Ecorr, on the basis of polarization measurement of the zinc but not the 5%Al-Zn coating and significantly affects the corrosion resistance of both coatings. The open-circuit potential as well as the galvanic coupling currents were also investig.
A General Introduction to the E-utilities

The Entrez Programming Utilities (E-utilities) are a set of nine server-side programs that provide a stable interface into the Entrez query and database system at the National Center for Biotechnology Information (NCBI). The E-utilities use a fixed URL syntax that translates a standard set of input parameters into the values necessary for various NCBI software components to search for and retrieve the requested data. The E-utilities are therefore the structured interface to the Entrez system, which currently includes 38 databases covering a variety of biomedical data, including nucleotide and protein sequences, gene records, three-dimensional molecular structures, and the biomedical literature.
Structure of NaNbO3 : xMn single crystals at room temperature

A series of NaNbO 3 : x Mn single crystals had been obtained by flux method. Manganese oxide was introduced to obtain nominal Mn content within 10%mol. Real concentration of Mn dopant was determined as one order lower. It was concluded from valence band analysis that Mn ions built in niobium sublatice mainly. All the samples exhibited discontinuous structural antiferroelectric phase transition proved by DTA test. The phase transition temperature lowers, while the real concentration of Mn increases, with the rate -15 K/%wt (Mn). The X-ray experimental spectrum remains in agreement with the spectrum generated for perovskite NaNbO 3 when orthorhombic Pbcm space group was chosen for simulation. The evolution of lattice constant with Mn concentration was examined.
Monoclinic FeO at high pressures

Abstract A high-pressure quasi-single crystal X-ray diffraction study of a synthetic iron oxide Fe0.95O sample was performed up to 80 GPa using the diamond anvil cell technique. At a pressure of about 75 GPa after laser annealing we observed a new high-pressure monoclinic modification of FeO with P21/m space group. The structure is closely related to that of cubic sodium chloride as a distortion of the lattice. The sequence of transitions cubic-trigonal-monoclinic for FeO follows group-subgroup relations.
The combinatorial atmospheric pressure chemical vapour deposition (cAPCVD) of a gradating N-doped mixed phase titania thin film

Combinatorial atmospheric pressure chemical vapour deposition (cAPCVD) was used to synthesise a film with gradating nitrogen dopant and phase from anatase to anatase–rutile mixtures on a single film. This is the first time such a mixed graduating system has been reported. The film was characterised via X-ray diffraction (XRD), Raman, wavelength dispersive X-ray (WDX) and X-ray photoelectron spectroscopy (XPS) mapping. Film thicknesses were determined by Swanepoel method manipulations of UV-visible reflectance spectra and side-on scanning electron microscopy (SEM). Electrical resistivities were derived from conductivities measured on a two-point probe and the photocatalytic activity assessed using a novel high-throughput digital image colour analysis method. This allowed for the systematic investigation on the effect of phase composition and nitrogen content on the films' functional properties; indicating the effect of substitutional nitrogen doping and/or increased rutile content on the photocatalytic activity under UVA light and the benefit of substitutional nitrogen doping on the films electrical conductivity. Novel WDX, Raman and photocatalysis mapping tools are presented for derivation of a films Ti : N atomic ratio, anatase : rutile ratio and photocatalytic activity, respectively. Films synthesised by the cAPCVD route analysed in conjunction with mapping analysis tools provide a shortcut to identifying numerous phases and compositions and their functional property relationships on a single film, offering a rapid method for analysis of phase space.
A comparison of desiccant materials used for monitoring atmospheric tritium concentrations in a semi-arid climate.

: Atmospheric tritium monitoring involves the collection of tritiated water vapor by collecting atmospheric moisture from air that is drawn through a bed of desiccant material. This study is a comparison between molecular sieve and silica gel adsorbent media used for atmospheric moisture sampling conducted in the semi-arid climate of the Idaho National Engineering and Environmental Laboratory. Water vapor was collected simultaneously using two columns containing different desiccant materials (one column containing molecular sieve and the other containing silica gel). Data collected during air sampling periods were compared with meteorological data collected, and atmospheric moisture collection efficiencies were determined. Breakthrough of atmospheric moisture past the desiccant material was suspected with both media at elevated temperatures indicating that smaller sample volumes, lower volumetric flow rates, or longer adsorbent columns should be used during summer when ambient temperatures are elevated.
Nonlinear State Estimation Using Fuzzy Kalman Filter

In this paper, the authors have presented an approach for designing a nonlinear observer to estimate the states of a noisy dynamic system. The nonlinear observer design procedure involves representation of the nonlinear system as a family of local linear state space models; the state estimator for each linear local state space model uses standard Kalman filter theory and then a global state estimator is developed that combines the local state estimators. The effectiveness of the proposed fuzzy Kalman filter (nonlinear observer) has been demonstrated on a continuously stirred tank reactor (CSTR) process. The performances of the fuzzy Kalman filter (FKF) and the extended Kalman filter (EKF) have been compared in the presence of initial model/plant mismatch and input and output disturbances. Simulation studies also include an estimation of reactor concentration (inferential measurement), based only on the measured variable temperature of the reactor.
Novel diacetylene‐containing polymers for second order NLO applications: effect of main chains and structure property relationships

In order to obtain polymers having high second order nonlinear optical (NLO) response, various novel polymers that contain polar dye molecules in side chains and diacetylenic groups in the main chains were synthesized, and their second order NLO properties were studied. Some of these polymers consisting of para-benzoate and para-cinnamate main chains, showed extremely high NLO coefficients, d 33 of 200 - 350 pm/V, and the corresponding meta polymers showed much inferior NLO coefficients. The polymers having aliphatic main chains had very little NLO response probably because of their low glass transition temperatures and flexibility of main chains. The high SHG responses of these polymers are attributed to their facile orientation of both chromophores and main chains. In the case of para-polymers, the main chain orientation of alkoxybenzoate and cinnamate along the chromophore is thought to be a reason for their high NLO coefficients.
Effect of iodine doping on the bandgap of plasma polymerized aniline thin films

Pure and iodine-doped polyaniline thin films are prepared by ac plasma polymerization technique. Doping of iodine is carried out in situ as well as by employing iodine chamber methods. The structural analyses of pure and iodine-doped polyaniline thin films are carried out by FTIR spectroscopic studies. Optical bandgaps of these films are evaluated from UV-VIS absorption studies. Direct and indirect transition energy gaps are determined from Tauc plots. The structural changes of polyaniline upon doping and the reduction of optical bandgap are explained on the basis of the results obtained from FTIR spectroscopic and UV-VIS absorption studies.
Collection of Trace Heavy Metals on Dithizone-Impregnated Admicelles for Water Analysis

Admicelles formed on alumina were studied from the viewpoint of separation vehicles in trace analysis. Gamma-alumina (1.5 g) was suspended in 40 cm^3 of water and mixed with 10 cm^3 of ammoniacal solution containing 1.5 mg of dithizone and 100 mg of sodium dodecyl sulfate. The mixture was acidified to pH 2, where the anionic surfactant was strongly adsorbed on the positively charged alumina surface to form dithizone-impregnated admicelles. Metal contaminants in the admicelles were thoroughly removed by washing with 4 mol dm^-3 nitric acid. The quantitative adsorption from water was performed at pH 2–9 for Cu, pH 3–9 for Pb and pH 4–9 for Co, Ni and Cd. For seawater, simultaneous collection required adjusting the pH to ca . 8. Humic and fulvic acids did not interfere with the separation. The admicelle column was substantially stable during adsorption and desorption, which allowed the same column to be used at least three times. The proposed method was combined with inductively coupled plasma-mass spectrometry for the analysis of seawater.