Molecular Structure,Vibrational Spectra,Molecular Docking,and ADMET Study of Cellulose Triacetate II

Optics and Spectroscopy - People have started to look for alternative sources because of the health problems created by petrochemical products used in all areas of human life and environmental...     

Using Raman Spectroscopy to Investigate the Molecular Level Characteristics of Endometriosis

Optics and Spectroscopy - Endometriosis is a benign gynecologic disorder. It is particularly common among young women and may make pregnancy difficult. In this study molecular level...     

The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study

This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data.     

Analytical approach to Boussinesq equation with space‐ and time‐fractional derivatives

In this paper, the homotopy perturbation method (HPM) is developed to obtain approximate analytical solutions of a fractional Boussinesq equation with initial condition. The fractional derivatives are described in the Caputo sense. Some examples are given and comparisons are made, the comparisons show that the HPM is very effective and convenient and overcomes the difficulty of traditional methods. The numerical results show that the approaches are easy to implement and accurate when applied to space‐ and time‐fractional equations. Copyright © 2010 John Wiley & Sons, Ltd.     

Crystal structure of [2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine]-(azido)(chloro)copper(II).

In the title compound, the coordination around the Cu atom is a distorted square-pyramid involving three N atoms from the ligand and one N atom from the azido group at the basal plane. The Cl atom is located at the apical position. The Cu atom is 0.32(5)A above the basal plane. There are three intramolecular and four weak intermolecular hydrogen bonds in the structure. IR spectra confirm the asymmetric N3 stretching vibrations of the terminal azide group.     

Evaluation of antidiabetic and antioxidant effects of Polygonum cognatum Meisn. and phytochemical analysis of effective extracts

Polygonum cognatum Meisn. (Polygonaceae) is used both as food and as a folk medicine to treat diabetes. This study aimed to evaluate the effect of the extracts, along with isolated compounds, from P. cognatum aerial parts on diabetes. In vitro studies were conducted using an α-glucosidase inhibitory assay, while in vivo antidiabetic studies were carried out on streptozotocin-induced diabetic rats. Effective extracts were subjected to isolation studies, and structures of the compounds were elucidated by spectroscopic methods. The ethyl acetate and n-butanol extracts had the highest effect in both in vitro and in vivo experiments. They also decreased aspartate transaminase, alanine transaminase and malondialdehyde levels, while increasing glutathione and superoxide dismutase activity in rats. From the active extracts, 11 phenolic compounds were isolated and characterized. Among the isolated compounds, quercetin was found to be the most active according to α-glucosidase inhibitory activity studies. This study provided scientific evidence for the traditional use of P. cognatum as a folk medicine for treating diabetes. The findings suggest that the ethyl acetate and n-butanol extracts, as well as quercetin, have the potential for development as antidiabetic agents.     

阴离子对鼠尾草提取物中Ni盐前体绿色合成的NiO纳米粒子磁性和结构性能的影响

采用绿色合成方法,将鼠尾草提取物用作还原和封端剂合成氧化镍纳米颗粒(NiO NPs)。此外,使用各种前驱体合成了NiO NPs,并使用扫描电子显微镜对其形貌进行了分析。利用傅里叶变换红外光谱和粉末X射线衍射(PXRD)对NiO NPs的结构进行了表征,使用振动样品磁强计测量了它们的磁性。PXRD研究表明,所有合成的NiO NPs都表现出具有高结晶度的面心立方相,并且形成了具有高纯度相的NiO。磁化研究结果表明,3种镍盐(乙酸盐、氯化物和硫酸盐)前驱体合成的NiO NPs分别表现出超顺磁、软铁磁和顺磁行为。     

Investigation of the effect of pressure on some physical parameters and thermoelastic phase transformation of NiAl alloy

The Ni–Al alloys which exhibit the thermoelastic phase transformations in the composition range from 60 to 65 atomic percentage of Ni are widely used in the high technology applications. In this study, thermoelastic phase transformations of Ni–37.5 at.% Al alloys at 0, 1 and 2 GPa pressures were investigated by using MD simulation. Physical interactions among atoms in the alloy system were modelled using Sutton–Chen version of the embedded atom method based on many-body interactions. The potential parameters for cross interactions between Ni and Al atoms were estimated by optimising the results obtained from the molecular dynamics simulations. Moreover, the effect of applied pressure on transformation temperatures, enthalpy, entropy and elastic energy of model alloy system were investigated. The obtained result showed that the transformation temperature increased with applied pressure while enthalpy, entropy and elastic energy decreased. The values of the thermodynamical parameters that obtained in this study are in very good agreement with results of experimental studies.