Crystal structure and physical properties of a new CuTi2S4 modification in comparison to the thiospinel

A new modification of CuTi(2)S(4) was prepared from the elements at 425 degrees C. It crystallizes in the rhombohedral space group Rm, with lattice parameters of a = 7.0242(4) A, c = 34.834(4) A, and V = 1488.4(2) A(3) (Z = 12). Two topologically different interlayer regions exist between the close-packed S layers that alternate along the c axis: one comprises both Cu (in tetrahedral voids) and Ti atoms (in octahedral voids), and the second exclusively Ti atoms (again in octahedral voids). In contrast to the known modification, the spinel, Cu-Ti interactions of 2.88 A occur that have bonding character according to the electronic structure calculations. Both CuTi(2)S(4) modifications are metallic Pauli paramagnets due to Ti d contributions. The Pauli susceptibility of the Rm form is larger than that of the thiospinel in quantitative agreement with the LMTO-ASA band structure calculations. The irreversible transformation to the spinel takes place at temperatures above 450 degrees C.     

Speciation analysis of mercury in water samples by cold vapor atomic absorption spectrometry after preconcentration with dithizone immobilized on microcrystalline naphthalene

Trace amounts of inorganic mercury (Hg²⁺) and methylmercury cations (MeHg²⁺) were adsorbed quantitatively from acidic aqueous solution onto a column packed with immobilized dithizone on microcrystalline naphthalene. The trapped mercury was eluted with 10 ml of 7 mol L^–1 hydrochloric acid solution. The Hg²⁺ was then directly reduced with tin (II) chloride, and volatilized mercury was determined by cold vapor atomic absorption spectrometry (CVAAS). Total mercury (Hgt) was determined after decomposition of MeHg⁺ into Hg²⁺. Hg²⁺ and MeHg⁺ cations were completely recovered from the water with a preconcentration factor of 200. The relative standard deviation obtained for eight replicate determinations at a concentration of 0.3 g L^–1 was 1.8%. The procedure was applied to analysis of water samples, and the accuracy was assessed via recovery experiment.     

Preparation of protein gradients through the controlled deposition of protein-nanoparticle conjugates onto functionalized surfaces

This paper describes a simple method for the preparation and characterization of protein density gradients on solid supports. The method employs colloidal metal nanoparticles as protein carriers and optical tags and is capable of forming linear, exponential, 1D, 2D, and multiprotein gradients of varying slope without expensive or sophisticated surface patterning techniques. Surfaces patterned with proteins using the procedures described within are shown to support cell growth and are thus suitable for studies of protein-cell interactions.     

‘Click Synthesis’ of Some Novel Benzimidazol Oxime Ethers Containing Heterocycle Residues as Potential ß‐Adrenergic Blocking Agents

The ‘click synthesis’ of some novel O‐substituted oximes, 5a – 5j , which contain heterocycle residues, as new analogs of ß‐adrenoceptor antagonists is described (Scheme 1). The synthesis of these compounds was achieved in four steps. The formation of (E)‐2‐(1H‐benzo[d]imidazol‐1‐yl)‐1‐phenylethanone oxime, followed by their reaction with 2‐(chloromethyl)oxirane, afforded mixture of oil compounds 3 and 4 , which by a subsequent tetra‐n‐butylammonium bromide (TBAB)‐catalyzed reaction with N H heterocycle compounds (Scheme 1), led to the target compounds 5a – 5j in good yields.     

A fractional-order model for the novel coronavirus (COVID-19) outbreak

Nonlinear Dynamics - The outbreak of the novel coronavirus (COVID-19), which was firstly reported in China, has affected many countries worldwide. To understand and predict the transmission...     

Curing Kinetics Modeling of Epoxy Modified by Fully Vulcanized Elastomer Nanoparticles Using Rheometry Method

In this study, the curing kinetics of epoxy nanocomposites containing ultra-fine full-vulcanized acrylonitrile butadiene rubber nanoparticles (UFNBRP) at different concentrations of 0, 0.5, 1 and 1.5 wt.% was investigated. In addition, the effect of curing temperatures was studied based on the rheological method under isothermal conditions. The epoxy resin/UFNBRP nanocomposites were characterized via Fourier transform infrared spectroscopy (FTIR). FTIR analysis exhibited the successful preparation of epoxy resin/UFNBRP, due to the existence of the UFNBRP characteristic peaks in the final product spectrum. The morphological structure of the epoxy resin/UFNBRP nanocomposites was investigated by both field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) studies. The FESEM and TEM studies showed UFNBRP had a spherical structure and was well dispersed in epoxy resin. The chemorheological analysis showed that due to the interactions between UFNBRP and epoxy resin, by increasing UFNBRP concentration at a constant temperature (65, 70 and 75 °C), the curing rate decreases at the gel point. Furthermore, both the curing kinetics modeling and chemorheological analysis demonstrated that the incorporation of 0.5% UFNBRP in epoxy resin matrix reduces the activation energy. The curing kinetic of epoxy resin/UFNBRP nanocomposite was best fitted with the Sestak–Berggren autocatalytic model.     

Spatial Prediction of Current and Future Flood Susceptibility: Examining the Implications of Changing Climates on Flood Susceptibility Using Machine Learning Models

The main aim of this study was to predict current and future flood susceptibility under three climate change scenarios of RCP2.6 (i.e., optimistic), RCP4.5 (i.e., business as usual), and RCP8.5 (i.e., pessimistic) employing four machine learning models, including Gradient Boosting Machine (GBM), Random Forest (RF), Multilayer Perceptron Neural Network (MLP-NN), and Naïve Bayes (NB). The study was conducted for two watersheds in Canada, namely Lower Nicola River, BC and Loup, QC. Three statistical metrics were used to validate the models: Receiver Operating Characteristic Curve, Figure of Merit, and F1-score. Findings indicated that the RF model had the highest accuracy in providing the flood susceptibility maps (FSMs). Moreover, the provided FSMs indicated that flooding is more likely to occur in the Lower Nicola River watershed than the Loup watershed. Following the RCP4.5 scenario, the area percentages of the flood susceptibility classes in the Loup watershed in 2050 and 2080 have changed by the following percentages from the year 2020 and 2050, respectively: Very Low = −1.68%, Low = −5.82%, Moderate = +6.19%, High = +0.71%, and Very High = +0.6% and Very Low = −1.61%, Low = +2.98%, Moderate = −3.49%, High = +1.29%, and Very High = +0.83%. Likewise, in the Lower Nicola River watershed, the changes between the years 2020 and 2050 and between the years 2050 and 2080 were: Very Low = −0.38%, Low = −0.81%, Moderate = −0.95%, High = +1.72%, and Very High = +0.42% and Very Low = −1.31%, Low = −1.35%, Moderate = −1.81%, High = +2.37%, and Very High = +2.1%, respectively. The impact of climate changes on future flood-prone places revealed that the regions designated as highly and very highly susceptible to flooding, grow in the forecasts for both watersheds. The main contribution of this study lies in the novel insights it provides concerning the flood susceptibility of watersheds in British Columbia and Quebec over time and under various climate change scenarios.     

The 2 × 1 reconstruction of the rutile TiO2(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study

An extensive search for possible structural models of the (2 × 1)-reconstructed rutile TiO₂(0 1 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed ‘titanyl’ and ‘microfaceting’ models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO₂(0 0 1) surface, we call it the ‘brookite (0 0 1)-like’ model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.     

An asymptotic approach to heat recirculation in diffusion flames fueled by organic particles

Journal of Thermal Analysis and Calorimetry - Owing to their safety, stability and controllability, diffusion flames have found extensive applications in medicine and power generation. Regarding...     

Irreversibility of nanomaterial due to MHD via numerical approach

Journal of Thermal Analysis and Calorimetry - In current research, MAPLE software was utilized to scrutinize the heat transfer of copper–H2O nanomaterial migration over a sheet. Entropy...