On the solution of time-fractional dynamical model of Brusselator reaction-diffusion system arising in chemical reactions

Fractional Brusselator reaction-diffusion system (BRDS) is used for modeling of specific chemical reaction-diffusion processes. It may be noted that numerous models in nonlinear science are defined by fractional differential equations (FDEs) in which an unknown function appears under the operation of a fractional-order derivative. Even though many researchers have studied the applicability and practicality of this model, the analytical approach of this model is rarely found in the literature. In this investigation, a novel semi-analytical technique called fractional reduced differential transform method (FRDTM) has been applied to solve the present model, which is characterized by the time-fractional derivative (FD). Obtained outcomes are compared with the solution of other existing methods for a particular case. Also, the convergence analysis of this model has been studied here.     

Intake charge temperature effect on performance characteristics of direct injection low-temperature combustion engines

Journal of Thermal Analysis and Calorimetry - The low-temperature combustion (LTC) concept presents solutions for simultaneous reduction in pollution and fuel consumption of internal combustion...     

Hydrogen incorporation into BN fullerene-like nanostructures: A first-principles study

We performed density functional theory calculations to investigate the possibility of formation of endohedrally H@(BN)_n–fullerene (n: 24, 36, 60) and H@C₆₀ complexes for potential applications in solid-state quantum-computers. Spin-polarized approach within the generalized gradient approximation with the Perdew–Burke–Ernzerhof functional was used for the total energies and structural relaxation calculations. The calculated binding energies show that H atom being incorporated into B₆₀N₆₀ nanocage can form most stable complexes while the B₂₄N₂₄ and C₆₀ nanocages might form unstable complex with positive binding energy. We have also examined the penetration of an H atom into the respective nanocages and the calculated barrier energies indicate that the H atom prefers to penetrate into the B₂₄N₂₄ and B₆₀N₆₀ nanocages with barrier energy of about 0.47 eV (10.84 kcal/mol). Furthermore the binding characteristic is rationalized by analyzing the electronic structures. Our findings reveal that the B₆₀N₆₀ nanocage has fascinating potential application in future solid-state quantum-computers.     

Spin-dependent transport characteristics of Fe met-cars

Using non-equilibrium Green’s function and first-principles calculations we study structural, electronic, and transport properties of Fe₈C₁₂ met-car cluster sandwiched between two Au (1 0 0) electrodes. Several orientations were considered for the cluster attached to the gold surface and full structural optimization has been performed for the whole two-probe system. It was found a large current value for the present device and the molecular orientation plays an important role in the conducting behavior of the system. In energetically favorable case the I–V characteristic remains almost linear at low bias voltage (up to 1.5 V). This finding can be attributed to this fact that the transmission coefficient is almost flat around the gold Fermi level since the transmission is dominated by several broad molecular orbitals. We show that the electronic transmission is significantly spin-polarized while its size is large for the C atoms linkage. We also observe and discuss the NDR behavior of this novel molecular device in the range of 1.0–1.5 V for the energetically favorable configuration. The results are rationalized by analyzing the device transmission coefficient and density of states spectra.     

Ab initio investigation of the switching behavior of the dithiole-benzene nano-molecular wire

We report a first-principle study of electrical transport and switching behavior in a single molecular conductor consisting of a dithiole-benzene (DTB) sandwiched between two Au(100) electrodes. Ab initio total energy calculations reveal DTB molecules on a gold surface, contacted by a monoatomic gold scanning tunneling microscope (STM) tip to have two classes of low energy conformations with differing symmetries. Lateral motion of the tip or excitation of the molecule cause it to change from one conformation class to the other and to switch between a strongly and a weakly conducting state. Thus, surprisingly, despite their apparent simplicity, these Au-DTB-Au nanowires are shown to be electrically bi-stable switches, the smallest two-terminal molecular switches to date. The projected density of states (PDOS) and transmission coefficients are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to switching behavior.     

The effect of solvent composition on vancomycin hydrochloride and free base vancomycin release from in situ forming implants

In situ forming drug delivery systems that are formed by solvent‐induced phase inversion have attracted extensive attention in sustained delivery of peptides and proteins. Based on the findings of our previous studies, N‐methyl‐2‐pyrrolidone (NMP) and acetone are two solvents that could improve the release profile of vancomycin from in situ forming systems based on poly(D,L‐lactide‐co‐glycolic acid). In this study, the effect of different compositions of these solvents on the release profile of hydrochloride and free base forms of vancomycin was investigated. To this end, several formulations with vancomycin (either hydrochloride or free base form) and different proportions of NMP and acetone were prepared. The cumulative drug release at specified time was determined and tested against conventional kinetic models. The surface and cross‐sectional morphology of implants were investigated by SEM. The experimental results showed that as solvent composition changed, the amount of vancomycin release during the first 12 h changed, too. The use of free base vancomycin resulted in an extended vancomycin release profile with less initial burst release. The formulation containing free base vancomycin and mixed solvents of acetone and NMP in 2:1 ratio released 70% of loaded drug in 6 weeks with near zero‐order kinetic. The best kinetic model to fit the in vitro release profiles was found to be Peppas–Sahlin model. Copyright © 2016 John Wiley & Sons, Ltd.     

Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages

We have investigated the structural and electronic configurations of the H@X-doped C₆₀ fullerene (X = B, Si, P, O, S) as the novel materials for quantum bit (qubit) application by using density functional theory with the generalized-gradient approximation. Our results show that incorporated hydrogen atom exhibits significantly different interaction strengths and the calculated binding energies follow the hierarchy H@C₅₉O < H@C₅₉Si < H@C₆₀ < H@C₅₉B < H@C₅₉S < H@C₅₉P. In the considered complexes the binding energy is negative and the incorporated ¹H atom resides at the center of heterofullerene nanocages. The obtained results also reveal that for the H@C₅₉P complex the binding energy is four times higher than that of the traditional H@C₆₀ fullerene, thus the H@C₅₉P seems to be a promising material for the solid state quantum computers. Furthermore, the electronic and magnetic structures of the considered complexes at their ground state are discussed within the context.     

Interaction between methanol and single-walled carbon nanotubes: Density functional theory study

Density functional calculations have been performed to investigate the dependence of methanol interaction with the side walls of single-walled carbon nanotubes (SWCNTs) on the nanotube's type, curvature and chirality. The author's results show that methanol prefers to be physically adsorbed on semiconducting CNTs in comparison with the metallic one. It was found that the binding energy of methanol is increased for adsorption on larger-diameter nanotubes. Furthermore, we find that when a methanol molecule was adsorbed on higher chiral angle nanotubes the binding energy was increased. The study of the electronic structures and Mulliken analysis indicate that the methanol and CNT are interacting rather weakly, consistent with recent experimental observation.     

Elastic properties of SWCNTs with curved morphology: Density functional tight binding based treatment

The self-consistent charge density functional based tight-binding method is used to calculate the effect of curvature on the structure, average energy of atoms and Young's modulus of armchair single-wall carbon nanotubes (SWCNTs) under axial strains. We found that as the amount of curvature increases, the average energy of atoms and the Young's modulus decrease and the equilibrium CC distance increases for (7,7) SWCNTs. However, we also found that the average energy of atoms and Young's modulus of (5,5) SWCNTs are weakly affected by increasing the amount of curvature. Our results also show that the average energy of atoms and Young's modulus of smaller diameter armchair nanotubes are smaller than that of the larger diameter ones.     

Mathematical model of liquid–liquid equilibrium for a ternary system using the GMDH-type neural network and genetic algorithm

A GMDH type-neural network was used to predict liquid phase equilibrium data for the (water + ethanol + trans-decalin) ternary system in the temperature range of 300.2–315.2 K. In order to accomplish modeling, the experimental data were divided into train and test sections. The data set was divided into two parts: 70% were used as data for “training” and 30% were used as a test set. The predicted values were compared with those of experimental values in order to evaluate the performance of the GMDH neural network method. The results obtained by using GMDH type neural network are in excellent agreement with the experimental results.