QM/MM Studies on Cyclodextrin-Alcohol Interaction

The main objective of this study is to provide an insight into the interactions involved during adsorption of the alcohols on β-CD composite nanostructured membrane. Interactions between β-cyclodextrin (β-CD) and alcohols (methanol, ethanol and butanol) are studied using the QM/MM method. Magnitude of interaction energies show that the alcohols are adsorbed on the membrane. In addition, the thermochemical analysis suggests that the formation of these host-guest complexes is enthalpy driven.     

高效固体酸SBA-15-Zr(OTf)3催化胺或醇开环环氧化合物

通过简单的一锅两步法制备了三氟金属(铝,钛,锆)接枝介孔SBA-15 (AlTf/S,TiTf/S,ZrTf/S)固体酸材料,并通过XRD,N2吸附,TGA,FTIR,原位吡啶FTIR和元素分析对这些材料进行了详细的表征.其中,ZrTf/S能够高效催化环氧化物温和条件下被胺或醇开环生成对应β-氨基醇或β-烷氧基醇,并且催化剂能循环利用.ZrTf/S相较于AlTf/S和TiTf/S酸性最强,因而催化活性也最高.     

Fluorogenic ratiometric dipodal optode containing imine-amide linkages: Exploiting subtle thorium (IV) ion sensing

The (13E,19E)-N1′,N3′-bis[4-(diethylamino)-2-hydroxybenzylidene]malonohydrazide (L) has been developed for the detection of Th⁴⁺ ions using dual channel signalling system. The UV–vis absorbance and fluorescence spectroscopic data revealed the formation of L–Th⁴⁺ complex in 1:1 equilibrium. The density functional theory (DFT) also confirms the optimum binding cavity for the recognition of metal ion. The binding constant computed from different mathematical models for an assembly of L–Th⁴⁺. The detection limit of L for Th⁴⁺ recognition is to a concentration down to 0.1 μM (0.023 μg g⁻¹). The present sensing system is also successfully applied for the detection of Th⁴⁺ ion present in soil near nuclear atomic plants.     

Coordination polymers of CdII and PbII derived from bipyridine–glycoluril: influence of metal‐ion size and counter‐ions

Two new one‐dimensional (1D) coordination polymers (CPs), namely catena‐poly[[[aquacadmium(II)]‐bis(μ‐4b,5,7,7a‐tetrahydro‐4b,7a‐epiminomethanoimino‐6H‐imidazo[4,5‐f][1,10]phenanthroline‐6,13‐dione)] bis(perchlorate) dihydrate], {[Cd(C₁₄H₁₀N₆O₂)₂(H₂O)](ClO₄)₂·2H₂O}_n or {[Cd(BPG)₂(H₂O)](ClO₄)₂·2H₂O}_n, 1 , and catena‐poly[[lead(II)‐bis(μ‐4b,5,7,7a‐tetrahydro‐4b,7a‐epiminomethanoimino‐6H‐imidazo[4,5‐f][1,10]phenanthroline‐6,13‐dione)] bis(perchlorate) dihydrate], {[Pb(C₁₄H₁₀N₆O₂)₂](ClO₄)₂·2H₂O}_n or {[Pb(BPG)₂](ClO₄)₂·2H₂O}_n, 2 , have been synthesized using bipyridine–glycoluril (BPG; systematic name: 4b,5,7,7a‐tetrahydro‐4b,7a‐epiminomethanoimino‐6H‐imidazo[4,5‐f][1,10]phenanthroline‐6,13‐dione), a urea‐fused tecton, in a mixed‐solvent system. The Cd^II ion in 1 is heptacoordinated and the Pb^II ion in 2 is hexacoordinated, with the Cd^II ion adopting a pentagonal bipyramidal geometry and the Pb^II ion adopting a distorted octahedral geometry. Both CPs form infinite linear chain structures which are hydrogen bonded to each other leading to the formation of three‐dimensional supramolecular network structures. Topological analysis of CPs 1 and 2 reveals that the structures exhibit 1D chain‐like arrangements in an AB–AB sequence and shows platonic uniform 2‐connected uninodal topologies. Furthermore, a comparative analysis of a series of structures based on the BPG ligand indicates that the size of the metal ion and the types of counter‐ions used have a great influence on the resulting frameworks and properties.     

Effective Behavior Near Clogging in Upscaled Equations for Non-isothermal Reactive Porous Media Flow

For a non-isothermal reactive flow process, effective properties such as permeability and heat conductivity change as the underlying pore structure evolves. We investigate changes of the effective properties for a two-dimensional periodic porous medium as the grain geometry changes. We consider specific grain shapes and study the evolution by solving the cell problems numerically for an upscaled model derived in Bringedal et al. (Transp Porous Media 114(2):371–393, 2016. doi: 10.1007/s11242-015-0530-9). In particular, we focus on the limit behavior near clogging. The effective heat conductivities are compared to common porosity-weighted volume averaging approximations, and we find that geometric averages perform better than arithmetic and harmonic for isotropic media, while the optimal choice for anisotropic media depends on the degree and direction of the anisotropy. An approximate analytical expression is found to perform well for the isotropic effective heat conductivity. The permeability is compared to some commonly used approaches focusing on the limiting behavior near clogging, where a fitted power law is found to behave reasonably well. The resulting macroscale equations are tested on a case where the geochemical reactions cause pore clogging and a corresponding change in the flow and transport behavior at Darcy scale. As pores clog the flow paths shift away, while heat conduction increases in regions with lower porosity.     

Hydrothermal Assisted Synthesis of Micro-Bricks Shaped WO3 for Electrochemical Oxidation of Paracetamol: A Microstructured Paracetamol Sensor

Russian Journal of Electrochemistry - A micro-bricks shaped tungsten oxide (WO3) was prepared by hydrothermal method. The prepared material was characterized by field emission scanning electron...     

Intermolecular interactions in dioxane-water solutions of substituted coumarins according to ultrasonic data

Density, ultrasonic velocity of pure dioxane (Dx) and ligands, 4,6-dimethyl-7-hydroxycoumarin (L₁), 6-ethyl-7-hydroxy-4-methylcoumarin (L₂), and 3-chloro-7-hydroxy-4-methylcoumarin (L₃) in different percent of Dx-water mixture have been investigated at 303.15 K. Acoustical parameters such as adiabatic compressibility (β), intermolecular free length (L _f ), acoustical impedance (Z), relative association (R _A ), apparent molar compressibility (Φ_β), and apparent molar volume (Φ _V ) have also been evaluated from the experimental data of density and ultrasonic velocity. An excellent correlation between a given parameters is observed at all percent of dioxane-water and the result suggests nature of intermolecular interactions between the components.     

Sequential determination of fat- and water-soluble vitamins in Rhodiola imbricata root from trans-Himalaya with rapid resolution liquid chromatography/tandem mass spectrometry

A rapid method was developed to determine both types of vitamins in Rhodiola imbricata root for the accurate quantification of free vitamin forms. Rapid resolution liquid chromatography/tandem mass spectrometry (RRLC–MS/MS) with electrospray ionization (ESI) source operating in multiple reactions monitoring (MRM) mode was optimized for the sequential analysis of nine water-soluble vitamins (B₁, B₂, two B₃ vitamins, B₅, B₆, B₇, B₉, and B₁₂) and six fat-soluble vitamins (A, E, D₂, D₃, K₁, and K₂). Both types of vitamins were separated by ion-suppression reversed-phase liquid chromatography with gradient elution within 30 min and detected in positive ion mode. Deviations in the intra- and inter-day precision were always below 0.6% and 0.3% for recoveries and retention time. Intra- and inter-day relative standard deviation (RSD) values of retention time for water- and fat-soluble vitamin were ranged between 0.02–0.20% and 0.01–0.15%, respectively. The mean recoveries were ranged between 88.95 and 107.07%. Sensitivity and specificity of this method allowed the limits of detection (LOD) and limits of quantitation (LOQ) of the analytes at ppb levels. The linear range was achieved for fat- and water-soluble vitamins at 100–1000 ppb and 10–100 ppb. Vitamin B-complex and vitamin E were detected as the principle vitamins in the root of this adaptogen which would be of great interest to develop novel foods from the Indian trans-Himalaya.     

Effect of time dependent morphological parameters of nanoclusters on perikinetic heat conduction and induced micro-convection mechanisms of oxide based nanofluids

The article represents an experimentally supported quantitative analysis to observe the effect of time, temperature, nanoclusters’ morphology, and instantaneous volume fractions on perikinetic heat conduction and Brownian motion-based induced convection mechanisms of oxide (Al₂O₃ and TiO₂, size 25–30 nm) based nanofluids. The appropriate models of thermal conductivity have been introduced to study the effect of various parameters such as; varying volume fractions, suspensions’ stabilities, nanoclusters’ growth, temperature, and the liquid layering. The developed model could predict the thermal conductivity enhancements of nanofluids within the accuracy of ± 0.5% to ± 4.5.0% in the temperature range from 20°C to 50°C.

Abbreviations: DI: De-ionized water; DLS: Dynamic light scattering; XRD: X-rays diffraction; TEM: Transmission electronic microscope; SDBS:Sodium dodecyl benzene sulphonate.

Figure Effect of temperature on the Brownian Reynold number for Al₂O₃-H₂O and TiO₂-H₂O nanofluids.