Effect of V doping concentration on the electronic structure,optical and photocatalytic properties of nano-sized V-doped anatase TiO2

V-doped TiO₂ with V/Ti ratio of 1–5% has been synthesized by hydrothermal method and then characterized by XRD, TEM, BET specific surface area, XPS and UV–vis. absorption spectra. The photocatalytic activity of the as-synthesized samples was investigated by the degradation of methylene blue in aqueous solution under visible light irradiation. Density functional theory (DFT) based calculations were performed to investigate the mechanism of band gap narrowing, the shift of light absorption edge, the location of V in the TiO₂ lattice and the variation in electronic and optical properties of TiO₂ with the increase of V doping concentration. Irrespective of the V doping concentration, TEM images indicate that all the doped samples were composed of equiaxed spherical anatase TiO₂ particles with good crystallinity and uniform particle size distribution. Both the experimental results from XPS survey and the theoretical calculation argue that the doped V replaces the lattice Ti and form substitutional impurity. The visible light absorption can be optimized by adjusting the V doping concentration. Among the doped samples with different V doping concentrations, the sample with V/Ti ratio of 2% depicts better visible light photocatalytic activity due to the enhanced visible light absorption and improved separation of electron–hole pairs.     

Preparation and thermophysical properties of nano-sized Ln2Zr2O7 (Ln?=?La, Nd, Sm, and Gd) ceramics with pyrochlore structure

Rare earth zirconates (Ln₂Zr₂O₇, Ln = La, Nd, Sm, and Gd) with pyrochlore structure were prepared by hydrothermal method with polyethylene glycol as surfactant. X-ray diffraction, thermogravimetric analysis/differential scanning calorimetry, Fourier transform infrared spectroscopy, Raman spectroscopy, and field emission scanning electron microscopy were utilized to characterize the phase structure, thermal decomposition, and morphology of the products. Qualitative analysis indicates that the as-prepared zirconates are pyrochlore-type structures. The specific surface area, lattice parameter, and average crystallite size of the as-prepared products are closely related to the ionic radius. The activation energy of crystal growth shows an increasing trend with the decrease in ionic radii. The sintering behavior of compacted body was also investigated, revealing that the sintering-resistance properties of Ln₂Zr₂O₇ are descending as the order of La₂Zr₂O₇, Nd₂Zr₂O₇, Sm₂Zr₂O₇, and Gd₂Zr₂O₇.     

Mixture equations of state: Composition dependence

This paper discusses theoretical models for the composition dependence of equations of state and compares the quality of predictions against experimental thermodynamic property data. The mean density approximation (MDA) and the van der Waals one-fluid (VDW1) model are compared with hybrid mixing rules (HMR), in which rigorous composition dependence is used for the second and third virial coefficients and the conformai solution model is used for equation-of-state density terms beyond the third virial term. It is found that when values of unity are used for all binary and three-body unlike interaction parameters, calculated densities for methane-normal heptane mixtures have average absolute deviations of 3.54% for MDA, 4.04% for VDW1, and 2.59% for HMR. When vapor-liquid equilibrium calculations were performed for the methane-normal heptane system, average absolute deviations of calculatedK values from experimental values were 16.7% for methane and 36.4% for normal heptane using HMR, whereas when conformal solution model (CSM) mixing rules were used, the results were 34.8% for methane and 66.7% for normal heptane. When the binary interaction parameter for the characterization of interaction energies is determined, it is found to be less sensitive to state conditions in the case of HMR than either MDA or VDW1. These preliminary results suggest the potential of mixture equation-of-state methods which utilize rigorous composition dependence for the lower-order virial coefficients.Paper presented at the Second U.S.-Japan Joint Seminar on Thermophysical Properties, June 23, 1988, Gaithersburg, Maryland, U.S.A.     

Association Mechanism and Conformational Changes in Trypsin on Its Interaction with Atrazine: A Multi- Spectroscopic and Biochemical Study with Computational Approach

Atrazine (ATR) is a herbicide globally used to eliminate undesired weeds. Herbicide usage leads to various adverse effects on human health and the environment. The primary source of herbicides in humans is the food laced with the herbicides. The ATR binding to trypsin (TYP) was investigated in this study to explore its binding potential and toxicity. In vitro interaction of ATR with TYP was studied using multi-spectroscopic methods, molecular docking, and enzyme kinetics to explore the mechanism of binding for the TYP-ATR system. The TYP-ATR complex revealed binding constants (10³ M⁻¹), suggesting a moderate binding. The free energy for the TYP-ATR complexes was negative, suggesting a spontaneous interaction. Thermodynamic parameters enthalpy (ΔH) and entropy (ΔS) obtained positive values for the TYP-ATR system suggesting hydrophobic interactions in the binding process. Micro-environmental and conformational changes in TYP molecules were induced on interaction with ATR. Reduced catalytic activity of TYP was observed after interaction with ATR owing to the changes in the secondary structure of the TYP.     

Synthesis and Anti-Cancer Activity of New Pyrazolinyl-Indole Derivatives: Pharmacophoric Interactions and Docking Studies for Identifying New EGFR Inhibitors

Newly designed series of indole-containing pyrazole analogs, pyrazolinylindoles, were synthesized, and their structures were confirmed based on the spectral data of the ¹H NMR, ¹³C NMR, and HR-MS analyses. Preliminary anti-cancer activity testings were carried out by the National Cancer Institute, United States of America (NCI, USA). Compounds HD02, HD05, and HD12 demonstrated remarkable cytotoxic activities against nine categories of cancer types based cell line panels which included leukemia, colon, breast, melanoma, lungs, renal, prostate, CNS, and ovarian cancer cell lines. The highest cytotoxic effects were exhibited by the compounds HD02 [1-(5-(1-H-indol-3-yl)-3-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethanone], HD05 [1-(3-(4-chlorophenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxyethanone], and HD12 [(3-(4-chlorophenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone] against some of the 56 types of NCI-based cell lines in different panels. Compound HD05 showed the maximum range of cancer cell growth inhibitions against all categories of the cell lines in all nine panels. On average, in comparison to the referral standard, imatinib, at a dose level of 10 µM, the HD05 showed significant activity against leukemia in the range of 78.76%, as compared to the imatinib at 9% of cancer cells’ growth inhibitions. Molecular docking simulation studies were performed in silico on the epidermal growth factor receptor (EGFR) tyrosine kinase, in order to validate the activity.     

Single-Circulating Tumor Cell Whole Genome Amplification to Unravel Cancer Heterogeneity and Actionable Biomarkers

The field of single-cell analysis has advanced rapidly in the last decade and is providing new insights into the characterization of intercellular genetic heterogeneity and complexity, especially in human cancer. In this regard, analyzing single circulating tumor cells (CTCs) is becoming particularly attractive due to the easy access to CTCs from simple blood samples called “liquid biopsies”. Analysis of multiple single CTCs has the potential to allow the identification and characterization of cancer heterogeneity to guide best therapy and predict therapeutic response. However, single-CTC analysis is restricted by the low amounts of DNA in a single cell genome. Whole genome amplification (WGA) techniques have emerged as a key step, enabling single-cell downstream molecular analysis. Here, we provide an overview of recent advances in WGA and their applications in the genetic analysis of single CTCs, along with prospective views towards clinical applications. First, we focus on the technical challenges of isolating and recovering single CTCs and then explore different WGA methodologies and recent developments which have been utilized to amplify single cell genomes for further downstream analysis. Lastly, we list a portfolio of CTC studies which employ WGA and single-cell analysis for genetic heterogeneity and biomarker detection.     

Energy management for battery-powered reconfigurable computing platforms

We define portable reconfigurable computing platforms as those which have some form of configurable logic coupled with other on-chip or off-chip processing units such as soft processors, embedded processors, and voltage-scalable processors. In the first part of this paper, we present and test a unique methodology where we dynamically change the active area of a field programmable gate array (FPGA) to vary the battery usage and lifetime of the system, by running it on several different taskgraph structures and report an average of 14% and as high as 21%, less battery capacity used, as compared to nonoptimal execution. In the second part of this paper, we integrate the above methodology with more traditional voltage and frequency scaling techniques for portable systems and present a heuristic iterative algorithm for single and multiple processing units. The iterative heuristic algorithm finds a sequence of tasks along with an appropriate design point (implementation option) for each task, such that a deadline is met and the amount of battery energy used is as small as possible. We have used several real-world benchmarks to test the effectiveness of this methodology and we will present the results.     

Resolution of a Five-Component Mixture of Quaternary Ammonium Surfactants on Silica Gel 60 <Emphasis Type=Italic>F</Emphasis><Subscript>254</Subscript> High Performance Thin Layer Chromatographic Plates

The mutual separation of a mixture of cetyltrimethyl ammonium chloride (CTAC), methyl trioctyl ammonium bromide (MTOB), dodecyltrimethyl ammonium chloride (DTAC), benzyltrimethyl ammonium chloride (BTAC) and tetrabutyl ammonium bromide (TBAB), was achieved on silica high performance thin layer chromatographic plates using dimethyl sulfoxide with aqueous sodium-l-tartrate dibasic dihydrate as the solvent system. The effect of concentration of sodium-l-tartrate dibasic dihydrate on the mobility of all the five quaternaries was examined. The limit of detection of CTAC, MTOB, DTAC, BTAC and TBAB was estimated as 0.6, 0.6, 0.3, 0.6 and 0.3 μg/zone, respectively. The method developed was utilized to identify these surfactants in different spiked water samples after their preliminary separation.     

Synthesis of Boron Nitride Microtubes and Formation of Boron Nitride Nanosheets

Boron nitride microtubes are synthesized in a dual zone quartz tube furnace at 1200°C with ammonia as a reaction atmosphere. Field emission scanning electron microscopy (FE-SEM) results show a unique cone-like morphology of the tubes with larger internal space and thin walls structure. The diameters of the tubes were found to be in the range of 1 to ～2 µm with the walls thickness estimated to be from 10 to 100 nm. XPS survey shows N 1 s and B 1 s peaks at 398.7 and 191 eV, respectively, that represent h-BN in the sample. Raman spectroscopy indicates a high-intensity peak at 1372.53 (cm^?1) that corresponds to the E_2g mode of h-BN. Along with the novel tubular morphology of boron nitride microtubes, the present work also explains a mechanism for the formation of boron nitride nanosheets (from boron nitride microtubes) found in the FE-SEM results of the current sample.     

Release of fluorescent markers from phase‐separated gelatin‐maltodextrin hydrogels

Genipin‐crosslinked gelatin‐maltodextrin phase‐separated hydrogels consisting of gelatin‐continuous or bicontinuous microstructures were developed to regulate swelling and release behavior of four fluorescent markers of varying molecular weights [(fluorescein (332 Da) and FITC‐dextrans (FD) (4000–250,000 Da)]. Bicontinuous hydrogels showed significantly greater swelling than gelatin‐continuous hydrogels under all conditions (at pH 1.5 and 7.4 and three genipin/gelatin crosslinking ratios) (P < 0.05). With both microstructures, fluorescein showed the largest release rate and total release followed by FD 4000 Da, FD 40,000 Da, and FD 250,000 Da (P < 0.05). Marker molecular weight, pH, and crosslink ratio all affected the rate and amount of release. The mode of transport for the solvent and all markers was Fickian or slightly anomalous, with diffusional exponent (n) values ranging from 0.35 to 0.64. These results demonstrated that with the proper combination of crosslink density, solvent pH, and microstructure, hydrogels with a specified swelling behavior may be developed. This, coupled with a marker of appropriate size, can lead to controllable levels and rates of release. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2011