Excimer emission in 9-aminoacridine hydrochloride

Excimer emission in concentrated aqueous solutions of 9-aminoacridine hydrochloride has been observed at 555 nm. A study of monomer, dimer and excimer emission, absorption and excitation spectra shows that the excited dimer emission is transformed into excimer emission at higher temperatures. Unusually large hypochromism is observed on dimer formation.     

3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors

The urgent need for novel HCV antiviral agents has provided an impetus for understanding the structural requisites of NS5B polymerase inhibitors at the molecular level. Toward this objective, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of 67 HCV NS5B polymerase inhibitors were performed using two methods. First, ligand-based 3D QSAR studies were performed based on the lowest energy conformations employing the atom fit alignment method. Second, receptor-based 3D QSAR models were derived from the predicted binding conformations obtained by docking all NS5B inhibitors at the allosteric binding site of NS5B (PDB ID: 2dxs). Results generated from the ligand-based model were found superior (r2cv values of 0.630 for CoMFA and 0.668 for CoMSIA) to those obtained by the receptor-based model (r2cv values of 0.536 and 0.561 for CoMFA and CoMSIA, respectively). The predictive ability of the models was validated using a structurally diversified test set of 22 compounds that had not been included in a preliminary training set of 45 compounds. The predictive r2 values for the ligand-based CoMFA and CoMSIA models were 0.734 and 0.800, respectively, while the corresponding predictive r2 values for the receptor-based CoMFA and CoMSIA models were 0.538 and 0.639, respectively. The greater potency of the tryptophan derivatives over that of the tyrosine derivatives was interpreted based on CoMFA steric and electrostatic contour maps. The CoMSIA results revealed that for a NS5B inhibitor to have appreciable inhibitory activity it requires hydrogen bond donor and acceptor groups at the 5-position of the indole ring and an R substituent at the chiral carbon, respectively. Interpretation of the CoMFA and CoMSIA contour maps in context of the topology of the allosteric binding site of NS5B provided insight into NS5B-inhibitor interactions. Taken together, the present 3D QSAR models were found to accurately predict the HCV NS5B polymerase inhibitory activity of structurally diverse test set compounds and to yield reliable clues for further optimization of the benzimidazole derivatives in the data set.     

Organotellurium chemistry : I. Synthesis,reactions and spectral characteristics of diaryltellurium diacetates

Diaryltellurium diacetates have been prepared in excellent yields by the oxidation of diaryltellurides with lead tetraacetate and also by the reaction of diaryltellurium dichlorides with silver acetate. Hydrolysis, reduction and exchange reactions of these derivatives and their spectral data are described.     

Novel inertia weight strategies for particle swarm optimization

The performance of PSO algorithm depends greatly on the appropriate parameter selection strategies for fine tuning its parameters. This paper proposes three new nonlinear strategies for selecting inertia weight which plays a significant role in particle’s foraging behaviour. The PSO variants implying these strategies are named as: fine grained inertia weight PSO (FGIWPSO); Double Exponential Self Adaptive IWPSO (DESIWPSO) and Double Exponential Dynamic IWPSO (DEDIWPSO). In FGIWPSO, inertia weight is obtained adaptively, depending on particle’s iteration wise performance and decreases exponentially. DESIWPSO and DEDIWPSO employ Gompertz function, a double exponential function for selecting inertia weight. In DESIWPSO the particles’ iteration wise performance is fed as input to the Gompertz function. On the other hand DEDIWPSO evaluates the inertia weight for whole swarm iteratively using Gompertz function where relative iteration is fed as input. The efficacy and efficiency of proposed approaches is validated on a suite of benchmark functions. The proposed variants are compared with non linear inertia weight and exponential inertia weight strategies. Experimental results assert that the proposed modifications help in improving PSO performance in terms of solution quality as well as convergence rate.     

Polymer microcantilever biochemical sensors with integrated polymer composites for electrical detection

Micro fabricated sensors based on nanomechanical motion with piezoresistive electrical readout have become a promising biochemical sensing tool. The conventional microcantilever materials are mostly silicon-based. The sensitivity of the sensor depends on Young's modulus of the structural material, thickness of the cantilever as well as on the gauge factor of the piezoresistor. UV patternable polymers such as SU-8 have a very low Young's modulus compared to the silicon-based materials. Polymer cantilevers with a piezoresistive material having a large gauge factor and a lower Young's modulus are therefore highly suited for sensing applications. In this work, a spin coatable and photopatternable mixture of carbon black (CB) and SU-8, with proper dispersion characteristics, has been demonstrated as a piezoresistive thin film for polymer microcantilevers. Results on percolation experiments of SU-8/CB composite and fabrication of piezoresistive SU-8 microcantilevers using this composite are presented. With our controlled dispersion experiments, we could get a uniform piezoresistive thin film of thickness less than 1.2 μm and resistivity of 2.7 Ω cm using 10 wt% of CB in SU-8. The overall thickness of the SU-8/composite/SU-8 is approximately 3 μm. We further present results on the electromechanical characterization and biofunctionalization of the cantilever structures for biochemical sensing applications. These cantilevers show a deflection sensitivity of 0.55 ppm/nm. Since the surface stress sensitivity is 4.1 × 10⁻³ [N/m]⁻¹, these cantilevers can well be used for detection of protein markers for pathological applications.     

Crystallization of aqueous ammonium sulfate particles internally mixed with soot and kaolinite: crystallization relative humidities and nucleation rates

Using optical microscopy, we investigated the crystallization of aqueous ammonium sulfate droplets containing soot and kaolinite, as well as the crystallization of aqueous ammonium sulfate droplets free of solid material. Our results show that soot did not influence the crystallization RH of aqueous ammonium sulfate particles under our experimental conditions. In contrast, kaolinite increased the crystallization RH of the aqueous ammonium sulfate droplets by approximately 10%. In addition, our results show that the crystallization RH of aqueous ammonium sulfate droplets free of solid material does not depend strongly on particle size. This is consistent with conclusions made previously in the literature, based on comparisons of results from different laboratories. From the crystallization results we determined the homogeneous nucleation rates of crystalline ammonium sulfate in aqueous ammonium sulfate droplets and the heterogeneous nucleation rates of crystalline ammonium sulfate in aqueous ammonium sulfate particles containing kaolinite. Using classical nucleation theory and our experimental data, we determined that the interfacial tension between an ammonium sulfate critical nucleus and an aqueous ammonium sulfate solution is 0.064 +/- 0.003 J m(-2) (in agreement with our previous measurements), and the contact angle between an ammonium sulfate critical nucleus and a kaolinite surface is 59 +/- 2 degrees. On the basis of our results, we argue that soot will not influence the crystallization RH of aqueous ammonium sulfate droplets in the atmosphere, but kaolinite can significantly modify the crystallization RH of atmospheric ammonium sulfate droplets. As an example, the CRH50 (the relative humidity at which 50% of the droplets crystallize) ranges from about 41 to 51% RH when the diameter of the kaolinite inclusion ranges from 0.1 to 5 microm. For comparison, the CRH50 of aqueous ammonium sulfate droplets (0.5 microm diameter) free of solid material is approximately 34.3% RH under atmospheric conditions.     

Experimental Determination of NH3 Solubility in Toluene at Pressures up to 340 kPa at 398 K

Journal of Solution Chemistry - The solubility of ammonia in toluene has been measured at 398 K and at pressures up to 340 kPa using a static, synthetic and isochoric technique....     

Measurement of mixing time and holdup of solids in gas–solid fluidized bed using radiotracer technique

Mixing times and holdup of solids were measured in a gas–solid fluidized bed using radiotracer technique. Sand and air were used as solid and gas phase, respectively in the fluidized bed. Gold-198 labeled sand particles were used as radiotracer for mixing time measurement at different operating conditions and ¹³⁷Cs sealed source was used for holdup measurement at different axial and radial positions. The experiments were conducted at different operating conditions. The measured mixing times ranged from 1.4 to 21 s at different conditions. It was observed that at a particular bed height, the mixing time initially decreases with increasing gas velocity and tend to become constant at higher gas velocities. However, mixing time increases with increasing bed height. The holdup fraction of solid was found to be more towards the wall compared to the centre of the column. The study provided inputs to improve the existing design, design of a new system and scale-up of the process.     

Residence time distribution study in a pilot-scale gas–solid fluidized bed reactor using radiotracer technique

This paper describes a radiotracer study carried out to measure residence time distribution (RTD) of coal particles in a pilot-scale gas–solid fluidized bed reactor (FBR). Gold-198 labelled on coal particles was used as radiotracer. RTD measurements were conducted for selected operating conditions and mean residence times (MRTs) of the coal particles were determined. Gamma function model was used to simulate the measured RTD data and mixing of coal particles in the reactor was investigated. Based on the results, the performance of the air distributor used in the reactor was evaluated.