Functions of Acyclic Poly(ethylene Oxide) Homologs: Acceleration of Nucleophilic Reactions and Selective Ion Transport through Membranes

The acceleration effect of poly(ethylene oxide) on nucleophilic reactions was investigated. The enhancement of the reaction rate was interpreted by the cooperative solvation of alkali metal ions with ethereal oxygens of PEO resulting in active nucleophilic anions. In relation to the complex formation of alkali metal ions with PEO, the oligo(ethylene oxide) derivatives were prepared as the synthetic ionophores, which were able to transport alkali metal ions selectively through a liquid membrane against the alkali metal ion concentration.     

QSAR Study on Binding Affinity of PATs (Rodenticides) to the [3H]-Mepyramine-Labelled H1 Receptor In Rat and Guinea Pig Brain

Abstract

The binding of a series of PAT analogues (rodenticides) to the [³H]-mepyramine-labelled H₁ receptor in rat and guinea pig brain was investigated topologically using negentropy (N), molecular redundancy (MRI), first-order molecular connectivity (¹X _v ), Wiener (W), and Szeged (Sz) indices. Multiple regression analyses showed that MRI provided excellent results upon introduction of indicator parameters. Predictive ability of the proposed models was discussed using cross-validation parameters.     

N,N-Dimethyl formamide facilitated formation of hexagonal boron nitride from boric acid

In this paper, we report on a promoting novel process for the formation of h-BN plates by using N,N-dimethyl formamide-treated boric acid (DMF-BA). Using this B source, the formation of h-BN can be indeed improved greatly compared to using pure boric acid (BA). This method effectively reduces the content of boric acid and amorphous boric oxide, enhancing the transformation rate of h-BN. For preparation of pure h-BN, it can obviously lower the resultant temperature without further purification process. Via graphitization index (G.I.) calculation and thermostability analysis, the pure h-BN plates obtained from the DMF-BA would be a promising candidate for raw material of c-BN and low-temperature applications in the air.     

New discrimination method combining hit quality index based spectral matching and voting

A new discrimination method, called hit quality index (HQI)-voting, that uses the HQI for discriminant analysis has been developed. HQI indicates the degree of spectral matching between two spectra as known. In this method, a library sample yielding the highest HQI value for an unknown sample was initially searched and a group containing this sample was chosen as the group for the unknown sample. When overall spectral features of two groups are quite close to each other, many library samples with similar HQI values could be available for an unknown sample. In this situation, the simultaneous consideration of multiple votes (several library samples with close HQI values) for final decision would be more robust. In order to evaluate the discrimination performance of HQI-voting, three different near-infrared (NIR) spectroscopic datasets composed of two sample groups were used: (1) domestic and imported sesame samples, (2) domestic and imported Angelica gigas samples, and (3) diesel and light gas oil (LGO) samples. For the purpose of comparison, principal component analysis–linear discriminant analysis (PCA–LDA), partial least squares–discriminant analysis (PLS–DA) as well as k-nearest neighbor (k-NN) were also performed using the same datasets and the resulting accuracies were compared. The discrimination performances improved with the use of HQI-voting in comparison with those resulted from PCA–LDA and PLS–DA. The overall results support that HQI-voting is a comparable discrimination method to that of existing factor-based multivariate methods.     

A correlation between the variable melt flow index and the molecular mass distribution of virgin and recycled polypropylene used in the manufacturing of battery cases

This study looked at establishing a correlation between the variable melt flow index (VMFI) values of molten polypropylene (PP) with different piston-load masses using a standard MFI analyser. The study was done using virgin PP and recycled PP obtained from recycling Pb-acid batteries. The study showed that the results would fit a suitable power function equation where the size of the exponent reflects the increase in flow characteristics of the polymer with increased piston-load mass. The established correlation was then compared to the average molecular weight distribution of virgin PP determined by gel permeation chromatography (GPC). Good agreement was obtained for the range of grades of virgin PP samples that correlated well with the Mark-Houwink power law where the inverse of the MFI (1/MFI) would be proportional to the average molecular weight to the power of 3.4 (Mw^3.4). GPC analysis cannot be effectively used to study recycled PP, where a number of factors can influence the melt flow properties such as fillers, impurities and the presence of polyethylene in the polymer matrix. Instead, a comparative understanding of the flow behaviour of recycled PP to that of virgin PP was done by using the VMFI method to possibly show the dissimilar polymer melt flow behaviour of using virgin and recycled PP material in injection moulding of new battery cases and lids, or when attempting to seal the lid to the battery case during manufacturing.     

Transiting the molecular potential energy surface along low energy pathways: The TRREAT algorithm

The Transition Rapidly exploring Random Eigenvector Assisted Tree (TRREAT) algorithm is introduced to perform searches along low curvature pathways on a potential energy surface (PES). The method combines local curvature information about the PES with an iterative Rapidly exploring Random Tree algorithm (LaValle, Computer Science Department, Iowa State University, 1998, TR98–11) that quickly searches high‐dimensional spaces for feasible pathways between local minima. Herein, the method is applied to identifying conformational changes of molecular systems using Cartesian coordinates while avoiding a priori definition of collective variables. We analyze the pathway identification problem for alanine dipeptide, cyclohexane and glycine using nonreactive and reactive forcefields. We show how TRREAT‐identified pathways can be used as valuable input guesses for double‐ended methods such as the Nudged Elastic Band when ascertaining transition state energies. This method can be utilized to improve/extend the reaction databases that lie at the core of automatic chemical reaction mechanism generator software currently developed to build kinetic models of chemical reactions. © 2013 Wiley Periodicals, Inc.     

Physical and Rheological Characteristics of Emulsion Model Structures Containing Iranian Tragacanth Gum and Oleic Acid

The physical and rheological properties of oil in water model emulsion systems containing Iranian tragacanth gum (TG) (0.5, 1 g/100 ml emulsions), whey protein isolate (WPI) (2, 4 g/100 ml emulsions), and oleic acid (5, 10 ml/100 ml emulsions) were investigated for droplet-size distribution, creaming index, and rheological properties of emulsions. The shear-thinning behavior of all dispersions was modeled using power law, Cross, and Ellis models. The power law model described the flow behavior of dispersions for its lowest standard error (0.29) and highest determination coefficient (R²) (0.99). Rheological investigation showed that both loss (G″) and storage (G′) modules increased as gum and oil content increased. Delta degree was 0.1 and increased as frequency increased, indicating that liquid-like viscose behavior dominated solid-like elastic behavior. Droplet-size distribution was measured by light scattering and microscopic observations revealed a flocculated system. Gum, WPI, and oil contents decreased the emulsion creaming index with gum concentration having the greatest effect.