Molecular simulation study of the structural properties in InxGa1−xAs alloys: Comparison between Valence Force Field and Tersoff potential models

The thermodynamic and structural properties of compound semiconductor alloys have been generally modelled using either the Valence Force Field model or the Tersoff potential model. This work compares the properties, such as lattice constant and bond length, of the In_xGa_1−xAs alloy as predicted by Monte Carlo simulations in the semigrand isothermal isobaric ensemble using both the potential models, with experimental data. The lattice constants are expected to follow the Vegard’s law at any given temperature. Valence Force Field model predicts bond length data which follows the experimentally determined values at 300 K; whereas the Tersoff model forecasts that the virtual crystal approximation will be followed. The VFF model, with its experimentally determined parameters, is found to be better for modelling the alloy at room temperature. The Tersoff model, with its fitted parameters, on the other hand predicts the effect of temperature on the microscopic structure of the alloy better. The parameters of the Tersoff potential characterizing the In–Ga interactions can be further improved to predict bond lengths more accurately.     

Effect of Formulation Variables on the Preparation and in Vitro-in Vivo evaluation of Cimetidine Release from Ethyl Cellulose Micropellets

Ethyl cellulose embedded prolonged release microparticles containing cimetidine was designed by dispersing the drug-ethyl cellulose mixture in acetone, into a medium of mineral oil and subsequent rigidization of the ethyl cellulose matrix. Significant reproducibility of the manufacturing process was observed. In vitro-in vivo correlation revealed the the dissolution process is the rate determining step in drug absorption and the significant in vivo efficiency of the dosage form is well expected.     

Synthesis and Biological Evaluation of Ferrocenylquinoline as a Potential Antileishmanial Agent

The emergence of resistance against antileishmanial drugs in current use necessitates the search for new classes of antileishmanial compounds. Herein we report the design, synthesis, and evaluation of a novel ferrocenylquinoline for activity against Leishmania donovani. 7‐Chloro‐N‐[2‐(1H‐5‐ferrocenyl‐1,2,3‐triazol‐1‐yl)ethyl]quinolin‐4‐amine ( 1 ) was generated by coupling an iron(II) ethynylferrocene species with 4‐(2‐ethylazido)amino‐7‐chloroquinoline using click chemistry. The synthesized compound 1 was tested for its antileishmanial activity using both promastigote and amastigote stages of L. donovani. Compound 1 showed promising anti‐promastigote activity, with an IC₅₀ value of 15.26 μM and no cytotoxicity toward host splenocytes. From the battery of tests conducted in this study, it appears that this compound induces parasite death by promoting oxidative stress and depolarizing the mitochondrial membrane potential, thereby triggering apoptosis. These results suggest that ferrocenylquinoline 1 is a suitable lead for the development of new antileishmanial drugs.     

Nonlinear optical studies on new conjugated poly{2,2l‐(3,4‐ dialkoxythiophene‐2,5‐diyl) bis[5‐(2‐thienyl)‐1,3,4‐oxadiazole]}s

Three new donor–acceptor type poly{2,2^l‐(3,4‐ dialkoxythiophene‐2,5‐diyl)bis[5‐(2‐thienyl)‐1,3,4‐oxadiazole]}s ( P1, P2, and P3 ) were synthesized starting from thiodiglycolic acid and diethyl oxalate through multistep reactions. The polymerization was carried out using chemical polymerization technique. The optical and charge‐transporting properties of the polymers were investigated by UV‐visible, fluorescence emission spectroscopic and cyclic voltammetric studies. The polymers showed bluish‐green fluorescence in solutions. The electrochemical band gaps were determined to be 2.03, 2.09, and 2.17 eV for P1 , P2, and P3, respectively. The nonlinear optical properties of new polymers were investigated at 532 nm using single beam Z‐scan and degenerate four‐wave mixing (DFWM) techniques with nanosecond laser pulses. The polymers exhibited strong optical limiting behavior due to “effective” three‐photon absorption. Values of the effective three‐photon absorption ( 3PA ) coefficients, third‐order nonlinear susceptibilities (χ⁽³⁾), and figures (F) of merit were calculated. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

A review on conversion of triglycerides to on‐specification diesel fuels without additional inputs

Dependence on fossil fuels for global energy supply has continued to generate concerns about climate change and sustainable development. It has motivated the search for carbon‐neutral alternative resources for the production of transportation fuels to replace crude oil. Although biodiesels have recently emerged as a close substitute to petrol diesel, their use in compression ignition engines designed to run on petro‐diesel fuels are linked to adverse effects on the engines' performance and life span. This informed efforts at upgrading biodiesel or direct conversion of triglycerides to hydrocarbon mixtures that are identical or similar to that of petro‐diesel through hydrodeoxygenation. Moreover, it seems that commercial methods for the conversion of triglycerides to diesel fuels depends on inputs (methanol and hydrogen) derived from fossil fuels. However, it will be desirable to do so without inputs from fossil fuels. Hence, reaction paths for direct conversion of triglycerides to on‐specification hydrocarbons fuels without hydrogen gas input are discussed and suggested strategies are in cognisance of green chemistry principles. Copyright © 2012 John Wiley & Sons, Ltd.     

Microencapsulation of α-Amylase by Carrying Out Complex Coacervation and Drying in a Single Step Using a Novel Three-Fluid Nozzle Spray Drying

The aim of this research was to develop an enzyme encapsulation process in which both the complex coacervation and drying processes are combined into a single step. For this purpose, we used a novel three-fluid nozzle at the atomization step of spray drying. α-Amylase as a model enzyme was encapsulated by coacervation in calcium (Ca) alginate and Ca-alginate + chitosan shell matrices and the powder was obtained in a single step through spray drying. The single-step process was compared to carrying out the complex coacervation and drying processes in two steps using freeze drying, in which α-amylase was encapsulated by carrying out the complexation process in the above-mentioned shell matrices using the same three-fluid atomizer and collecting the coacervates, which were subsequently freeze dried. The results showed that the microcapsules obtained from the single-step encapsulation process (three-fluid nozzle spray drying) had smaller particle sizes, were less porous, and provided better enzyme stability compared to the microcapsules obtained by carrying out the complexation and drying in two steps and the single-step process was faster. It was observed that the egg-box structure was formed in both types of powder particles; however, the complexation with chitosan partially disrupted the formation of this structure. The three-fluid nozzle–based spray drying is a promising technology in which both the complex coacervation and drying processes can be carried out in a single step.     

Evaluation of the Effectiveness of Water Management Policies in Bangladesh

Water resources development and management policies initiatives in Bangladesh are primarily driven by the need for sufficient food grain production for the country's teeming population and curtailing the perennial flooding problems. It is therefore necessary to investigate whether or not these objectives are being met. The aim of this study is to evaluate the impacts of past water resources development and management strategies on agriculture, food security, flood management and socio-economic development in Bangladesh. The research is based on the historical data of the relevant parameters of the water resources management over the period 1947–2005. The outcomes of the study demonstrate that past policies and strategies of water development have resulted in significant irrigation expansion, especially through intensified groundwater utilization, which has helped to achieve the country's primary objective of self-sufficiency in food production. However, the provision of safe drinking water and sanitation facilities still remains a challenge in the country. Similarly, the impact of the flood control policies was diverse with success mostly apparent with regard to protection against modest events, while catastrophic, extreme events still effectively defying answer.     

Fluid flow characterization with tube viscometer data

Pressure gradients and the corresponding mass flow rates of five different non-Newtonian fluid foods: 1% solutions of sodium alginate and CMC, 1.5% CMC solution, two different tomato ketchups, oyster sauce, in four different diameter stainless steel tubes ranging from 7.51 to 16.34 mm i.d. were recorded using a tube viscometer capable of operating in both transient and continuous flow modes. The flow was confined to the laminar flow regime and appreciable slippage occurred in all cases. Power law parameters for the tube flow obtained from the plots of wall shear stress versus apparent wall shear rate are presented for various time-independent fluids in different diameter tubes in original and slip-corrected forms. Such experimental data should prove useful in developing an understanding of flow characterization of non-Newtonian fluids.