Interface thermal resistance and thermal conductivity in composites – an abrupt junction thermal diode model

An abrupt junction diode model is proposed to study the interface thermal resistance and thermal conductivity of composite. We have demonstrated that the structure of thermal diode greatly influences the heat flow and hence it is possible to regulate the heat flow via the geometry of the diode. The composite materials can significantly reduce the thermal conductivity compared to an equivalent single material. By tuning the mass ratio of oscillator of right segment to that of oscillator of left segment of the composite, _MR/_ML$M_{\mathrm{R}}/M_{\mathrm{L}}$, crossover between negative differential thermal resistance and positive differential thermal resistance as well as figure of merit for composite material can be tuned. It is also seen that the composite will work as a better thermal insulating material than its pure constituent materials.     

Spin-coating deposition of PbS and CdS thin films for solar cell application

In this work, we describe a simple spin-coating deposition technique for lead sulphide (PbS) and cadmium sulphide (CdS) films from a methanolic metal–thiourea complex. The characterization of the films by X-ray diffraction and X-ray photoelectron spectroscopy techniques revealed that pure cubic phase PbS and CdS layers were formed via this method. As shown by atomic force microscopy and scanning electron microscopy results, both films were homogeneous and presented a smooth surface. Optical properties showed that the energy band gap of PbS and CdS films were around 1.65 and 2.5 eV, respectively. The PbS film is p-type in nature with an electrical conductivity of around 0.8 S/cm. The hole concentration and mobility were 2.35 × 10¹⁸ cm^?3 and 2.16 × 10^?3 cm²/V/s, respectively, as determined from Hall measurement. Both films were used to develop a thin film solar cell device of graphite/PbS/CdS/ITO/glass. Device characterization showed the power conversion efficiency of around 0.24 %. The corresponding open circuit voltage, short circuit current and fill factor were 0.570 V, 1.32 mA/cm² and 0.32, respectively.     

Second-order BSDEs with general reflection and game options under uncertainty

The aim of this paper is twofold. First, we extend the results of Matoussi et al. (2013) concerning the existence and uniqueness of second-order reflected 2BSDEs to the case of two obstacles. Under some regularity assumptions on one of the barriers, similar to the ones in Crépey and Matoussi (2008), and when the two barriers are completely separated, we provide a complete wellposedness theory for doubly reflected second-order BSDEs. We also show that these objects are related to non-standard optimal stopping games, thus generalizing the connection between DRBSDEs and Dynkin games first proved by Cvitani? and Karatzas (1996). More precisely, we show under a technical assumption that the second order DRBSDEs provide solutions of what we call uncertain Dynkin games and that they also allow us to obtain super and subhedging prices for American game options (also called Israeli options) in financial markets with volatility uncertainty.     

Removal of Cr(VI) from aqueous solutions using EDCC-MCM-41: Isotherm,kinetics and thermodynamic evaluation

Abstract

EDCC-MCM-41, a novel ethylenediamine derivative of MCM-41 was synthesized from a sugar industry waste, bagasse fly ash. Studies were carried out on its ability to remove Cr(VI) from aqueous solution. Its performance was also compared with that of unmodified MCM-41 and an already known derivative NH₂-MCM-41 (both also synthesized from bagasse fly ash) at the same experimental conditions. Results show that the novel adsorbent produced a better sorption performance (adsorption capacity of 49.04?mg g^?1) than MCM-41 and NH₂-MCM-41 which produced adsorption capacities of 13.78?mg g^?1 and 25.29?mg g^?1 respectively. Thermodynamics, kinetics and isotherm studies confirm that the sorption process involving the novel adsorbent is favorable for Cr(VI) and can best be represented by pseudo-second-order kinetics model. The sorption process was also found to be multistep, involving both film diffusion and intraparticle diffusion into the pores on the adsorbent’s surface.

Abbreviations: BFA: Bagasse Fly Ash; MCM-41: Mobil Composition of matter no. 41; NH2-MCM-41: mine functionalized MCM-41; EDCC-MCM-41: Ethylenediamine grafted MCM-41; qe: Mass of material adsorbed at equilibrium per mass of adsorbent; qt: Mass of material adsorbed at any time t per mass of adsorbent; C0: The initial concentration; Ce: The residual concentration at equilibrium; Ct: Residual concentration at any time t; W: The weight of adsorbents; rRMSD: Root mean square deviation; R: Gas constant     

Efficient Synthesis of Structurally Novel Diaryl Ethers by Regioselective Functionalization

Synthesis of structurally novel and biologically useful 3′-substituted diaryl ethers employing Cu(0) as a catalyst, followed by regioselective either sulfonylation or carbonylation, is described.     

Binding structures of tri‐N‐acetyl‐β‐glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field

Lysozyme is a well‐studied enzyme that hydrolyzes the β‐(1,4)‐glycosidic linkage of N‐acetyl‐β‐glucosamine (NAG)_n oligomers. The active site of hen egg‐white lysozyme (HEWL) is believed to consist of six subsites, A‐F that can accommodate six sugar residues. We present studies exploring the use of polarizable force fields in conjunction with all‐atom molecular dynamics (MD) simulations to analyze binding structures of complexes of lysozyme and NAG trisaccharide, (NAG)₃. MD trajectories are applied to analyze structures and conformation of the complex as well as protein–ligand interactions, including the hydrogen‐bonding network in the binding pocket. Two binding modes (ABC and BCD) of (NAG)₃ are investigated independently based on a fixed‐charge model and a polarizable model. We also apply molecular mechanics with generalized born and surface area (MM‐GBSA) methods based on MD using both nonpolarizable and polarizable force fields to compute binding free energies. We also study the correlation between root‐mean‐squared deviation and binding free energies of the wildtype and W62Y mutant; we find that for this prototypical system, approaches using the MD trajectories coupled with implicit solvent models are equivalent for polarizable and fixed‐charge models. © 2012 Wiley Periodicals, Inc.     

Surfactant induced one dimensional unsaturated flow through porous media: a classical mathematical approach

Surfactants reduce the interfacial tension, amend the solid–liquid contact angle and greatly influence the capillarity action in unsaturated porous media. Solubility studies of surfactants in inducing similar flow through such medium has been described to be of great importance to hydrologists, agriculturists and for the people related with water sciences to confine the flow problems in water infiltration system, seepage delinquent and the underground disposal of wastewater. Present article reviews the current state of knowledge to understand such one dimensional, unsteady surfactant flow phenomenon due to the capillary pressure gradients and is represented mathematically using one parameter group theory of similarity analysis. For the sake of definiteness in the analysis, we assumed certain specific relationships viz. the permeability of the medium as a specific linear function of moisture content and time which are consistent with the physical problem. We have not included any graphical or numerical illustrations due to our particular interest in deriving the classical solution to our problem.     

Mesogenic cinnamates with a substituted ethyl terminal chain*

Two new mesogenic homologous series of liquid crystalline cinnamates with substituted ethyl tails, β‐methoxyethyl [4‐(4′‐n‐alkoxycinnamoyloxy)benzoates (I) and β‐chloroethyl [4‐(4′‐n‐alkoxycinnamoyloxy)benzoates (II), have been synthesized and characterized by a combination of elemental analysis and standard spectroscopic methods. In series I, lower‐chain members exhibit nematic mesophase, middle members exhibit enantiotropic nematic as well as smectic A (SmA) mesophases, whereas higher members exhibit only an enantiotropic SmA mesophase. In series II, methoxy to n‐butyloxy derivatives exhibit a monotropic nematic mesophase. The SmA mesophase commences from n‐propyloxy derivative as monotropic and persists up to the last member synthesized. The mesomorphic properties of present series were compared with each other and with a structurally related mesogenic homologous series to evaluate the effects of substituted ethyl tail and cinnamoyloxy central linkage on mesomorphism.     

Single‐Step Microwave‐Mediated Synthesis of Oxazoles and Thiazoles from 3‐Oxetanone: A Synthetic and Computational Study

The direct microwave‐mediated condensation between 3‐oxetanone and primary amides and thioamides has delivered moderate to good yields of (hydroxymethyl)oxazoles and (hydroxymethyl)thiazoles. The reactions use a sustainable solvent and only require short reaction times. These are highly competitive methods for the construction of two classes of valuable heteroarenes, which bear a useful locus for further elaboration. Electronic structure calculations have shown that the order of events involves chalcogen atom attack at sp³ carbon and alkyl–oxygen cleavage. The critical role of acid catalysis was shown clearly, and the importance of acid strength was demonstrated. The calculated barriers were also fully consistent with the observed order of thioamide and amide reactivity. Spontaneous ring opening involves a modest degree of C? O cleavage, moderating the extent of strain relief. On the acid‐catalysed pathway, C? O cleavage is less extensive still, but proton transfer to the nucleofuge is well advanced with the carboxylic acid catalysts, and essentially complete with methanesulfonic acid.     

Super Absorbent Hydrogel Based on Poly[acrylamide/maleic acid/2-methacryloxy ethyl trimethylammonium chloride]: Synthesis,Characterization and their Application in the Removal of Chromium (VI) from Aqueous Solution

New poly[acrylamide/maleic acid/2-methacryloxy ethyl trimethylammonium chloride], poly[AAm/MA/METAC], super absorbent hydrogels (M1-M4) were prepared via microwave irradiated free radical solution polymerization using different compositions. According to swelling experiments, hydrogel M1 with higher METAC content gave relatively higher swelling percentage compared to other hydrogels. The hydrogel M1 was characterized by FT-IR, TGA, and SEM analysis. The influence of the uptake conditions such as pH, time, adsorbent dose and initial feed concentration on the metal ion binding capacity of hydrogel was also tested. Furthermore, the Langmuir and Freundlich adsorption isotherms were applied and they showed a good fit to the experimental data.