Population balance models and Monte Carlo simulation for nanoparticle formation in water-in-oil microemulsions: implications for CdS synthesis

We address controlled CdS nanoparticle formation by tuning experimental synthesis conditions. To this end, a bivariate population balance equation (PBE) model has been developed based on time scale analysis, to explain the mechanism of nanoparticle formation in self-assembled templates. It addresses the process of mixing two water-in-oil (w/o) microemulsions, each containing a pre-dissolved reactant in the microemulsion drops. Brownian collision and coalescence of two water drops of nanometer size results in mixing and exchange of reactant molecules, leading to chemical reaction. The water insoluble reaction product nucleates to form a nanoparticle in an individual drop, which subsequently grows internally by consuming the excess product and by coalescence-exchange with other drops. Finite rates of nucleation and coalescence-exchange are accounted for in the PBE, while the rates of reaction and internal growth of nanoparticles are found to be instantaneous. Experimentally proven binomial redistribution of reactant and product molecules upon drop coalescence is implemented in the present work. This results in a very good prediction of experimental data of the mean aggregate number (MAN) and hence size of CdS nanoparticles. Both our model and Monte Carlo (MC) simulation quantitatively capture the reported variation of MAN with molar excess of Cd2+ concentration and microemulsion drop size. Our results together with previous experimental data establish that usage of stoichiometrically five times or more of excess Cd2+ concentration can cause surface adsorption and desirable enhanced emission intensity of CdS nanoparticles, without altering particle size. We also propose a simplified and computationally efficient univariate PBE model. The univariate model gives very fast (in minutes) and accurate estimates (for low reactant concentrations) of the number and mean size of CdS nanoparticles. Time-scale analysis offers a good a priori choice of the appropriate model based on range of reactant concentrations.     

Nucleation kinetics,growth and hardness parameters of l-alanine alaninium picrate (LAAP) single crystals

Amino acids are considered to be the building blocks of proteins and are gaining importance due to their interesting optical behavior. l-alanine is an amino acid which dissolves in water and it can react with other acids to form new compounds. In this work, l-alanine is mixed with picric acid to prepare l-alanine alaninium picrate (LAAP) salt. Solubility and metastable zone width were measured for LAAP salt and induction period was measured at different supersaturation ratios. The critical nucleation parameters were evaluated based on the classical theory of homogeneous nucleation. Using the optimized nucleation parameters, single crystals of LAAP salt were grown by slow evaporation technique. XRD and FTIR studies were carried out to understand structural and molecular formation of the crystal. Microhardness measurements were performed on the grown LAAP crystal and various parameters such as work hardening constant, stiffness constant, yield strength, resistance pressure and corrected hardness were evaluated. Nonlinear optical behavior of the sample was analyzed.     

Stable-isotope dilution GC-MS method for ethanol in vapour ethanol and microdialysis systems based on carbonate-catalyzed extractive pentafluorobenzoylation

Common ethanol detection methods are not applicable to cell culture media and microdialysates due to interference with medium constituents including amino acids and pH indicators. We present a novel GC-MS method for the accurate and precise analysis of ethanol in cell cultures and microdialysates. The method is based on the carbonate-catalyzed extractive pentafluorobenzoylation of ethanol and deuterium-labelled ethanol serving as the internal standard and on their GC-MS analysis in the electron-capture negative-ion chemical ionization mode. The method was used to optimize experimental conditions in a custom-made ethanol vapour system utilized for studies examining ethanol influences on neuronal cell lines and in microdialysis.     

Convenient Preparation of Glycosyl Bromides

Glycosyl bromides were prepared in very good yields by bromination of the corresponding anomeric hydroxyl group using a 1:1 mixture of triphenyl phosphite and bromine as reagent.     

Evaluation of the aquifer characteristics of the basaltic terrain of Maharashtra in India

The paper attempts to evaluate the permeability data obtained from 75 aquifer performance tests conducted on open wells tapping the water table aquifer of the basaltic lava flows spread over the three different basins of Maharashtra. The permeability has been computed by Thiem’s formula and the modified Theis non-equilibrium formula. The statistical analysis of the permeability data of the study basins,viz., Bhima, Godavari and Wardha, reveal a decrease in permeability range as one proceeds from the Bhima basin (low rainfall area) through the Godavari basin (assured rainfall area) to the high rainfall area of Wardha basin. The permeability frequency graphs of the three study basins reveal different hydrogeological characteristics for each.