Multiscale modeling of the effect of carbon nanotube orientation on the shear deformation properties of reinforced polymer-based composites

A combination of molecular dynamics (MD), continuum elasticity and FEM is used to predict the effect of CNT orientation on the shear modulus of SWCNT-polymer nanocomposites. We first develop a transverse-isotropic elastic model of SWCNTs based on the continuum elasticity and MD to compute the transverse-isotropic elastic constants of SWCNTs. These constants are then used in an FEM-based simulation to investigate the effect of SWCNT alignment on the shear modulus of nanocomposites. Furthermore, shear stress distributions along the nanotube axis and over its cross-sectional area are investigated to study the effect of CNT orientation on the shear load transfer.     

On nonparametric classification with missing covariates

General procedures are proposed for nonparametric classification in the presence of missing covariates. Both kernel-based imputation as well as Horvitz-Thompson-type inverse weighting approaches are employed to handle the presence of missing covariates. In the case of imputation, it is a certain regression function which is being imputed (and not the missing values). Using the theory of empirical processes, the performance of the resulting classifiers is assessed by obtaining exponential bounds on the deviations of their conditional errors from that of the Bayes classifier. These bounds, in conjunction with the Borel-Cantelli lemma, immediately provide various strong consistency results.     

Impact of lipid substitution on assembly and delivery of siRNA by cationic polymers

Characterization of a polymer library engineered to enhance their ability to protect and deliver their nucleotide cargo to the cells is reported. The ζ-potential continuously increased with higher polymer:siRNA weight ratio, and the ζ-potential of lipid-modified polymers:siRNA complexes were higher than PEI2 at all ratios. At polymer:siRNA ratio of 1:1, all lipid-substituted polymers showed complete protection against degradation. Lipid-modified polymers significantly increased the cellular uptake of siRNA complexes and down-regulation of GAPDH and P-gp (max. 66% and 67%, respectively). The results indicate that hydrophobic modification of low molecular PEI could render this otherwise ineffective polymer to a safe effective delivery system for intracellular siRNA delivery and protein silencing.     

Preparation of an efficient catalyst through injection of CuI on modified poly (styrene-co-maleic anhydride) and theoretical investigation of the structural and electronic properties of catalyst

A novel polymer supported [poly (styrene-co-maleic imide) (SMI)]Cu(I) nano-particles was prepared via in situ reaction of 4-amino-5-methyl-4H-1,2,4-triazole-3-thione with [poly (styrene-co-maleic anhydride)] (SMA) along with immobilization of CuI. These nano-particles were fully characterized by using scanning electron microscopy (SEM), energy dispersive spectroscopy analysis, Xray (EDAX), inductively coupled plasma (ICP) analysis, ¹H NMR and FT-IR techniques. Moreover, the structural and electronic features of metal–ligand interactions in the complex model of polymer-supported copper nanocatalyst were assessed using density functional theory calculations. The catalytic activity of these supported Cu(I) nonoparticles was examined in one of the classiest name reaction so–called “click reaction” which is coined K. B Sharpless for the regioselective synthesis of 1,2,3-triazole derivatives using a multicomponent reaction (MCR) involving benzyl halides, sodium azide and terminal alkynes in water as a green solvent. This heterogeneous catalyst showed excellent catalytic activity and was separated by simple filtration and was used at least in five consecutive runs without a significant decrease in its activity.     

The simple chaotic model of passive dynamic walking

Recent findings on the dynamical analysis of human locomotion characteristics such as stride length signal have shown that this process is intrinsically a chaotic behavior. The passive walking has been defined as walking down a shallow slope without using any muscular contraction as an active controller. Based on this definition, some knee-less models have been proposed to present the simplest possible models of human gait. To maintain stability, these simple passive models are compelled to show a wide range of different dynamics from order to chaos. Unfortunately, based on simplifications, for many years the cyclic period-one behavior of these models has been considered as the only stable response. This assumption is not in line with the findings about the nature of walking. Thus, this paper proposes a novel model to demonstrate that the knee-less passive dynamic models also have the ability to model the chaotic behavior of human locomotion with some modifications. The presented novel model can show chaotic behavior as a stable and acceptable answer using a chaotic function in heel-strike condition. The represented chaotic model is also able to simulate different types of motor deficits such as Parkinson’s disease only by manipulating the value of chaotic parameter. Our model has extensively examined in complexity and chaotic behavior using different analytical methods such as fractal dimension, bifurcation and largest Lyapunov exponent, and it was compared with conventional passive models and the stride signal of healthy subjects and Parkinson patients.     

Synthesis and antibacterial evaluation of several novel tripod pyrazoline with triazine core (TPTC) compounds

Research on Chemical Intermediates - A series of new thiocarbamoyl tris-pyrazoline (tripod pyrazoline with triazine core) compounds was obtained by tris-cyclization of chalcone with...     

An expeditious and one-pot synthesis of unsymmetrical 2,5-disubstituted-1,3,4-oxadiazoles under microwave irradiation and solvent-free conditions

A one-pot synthesis of some unsymmetrical 2,5-disubstituted-1,3,4-oxadiazoles via cyclocondensation of benzoylhydrazines with orthoesters under solvent-free and microwave conditions are described here. The reaction is efficiently catalyzed by silica- supported sulfuric acid as it provided the title compounds in high yields and relatively short times. The catalyst is reusable and can be applied several times without considerable decrease in the yields and rates of the reactions.     

Synthesis of 1,2,4‐triazolo[1,5‐d]‐1,2,4‐triazine‐5‐thiones

In an attempt to discover bicyclic compounds containing the 1,2,4‐triazine moiety, 1,2,4‐triazolo[1,5‐d]‐1,2,4‐triazine‐5‐thiones from one pot reaction of arylnitriles with 4‐amino‐1,2,4‐triazine‐3‐thione‐5‐one in the presence of potassium tert‐butoxide were synthesized.     

Highly efficient and easy synthesis of 2,4,6-triarylpyridines catalyzed by pentafluorophenylammonium triflate(PFPAT) as a new recyclable solid acid catalyst in solvent-free conditions

Pentafluorophenylammonium triflate(PFPAT) was found to be a highly efficient catalyst for the preparation of 2,4,6- triarylpyridines from the reaction of acetophenone derivatives,aromatic aldehydes and ammonium acetate.Present methodology offers several advantages,such as short reaction time,high yields,simple procedure with an easy work-up and the absence of any volatile and hazardous organic solvent.In addition,this catalytic system can act as an active,inexpensive,metal-free,recoverable and recyclable catalyst.