Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study

The Young's modulus of graphene with various rectangular and circular vacancy defects is investigated by molecular dynamics simulation. By comparing with the results calculated from an effective spring model, it is demonstrated that the Young's modulus of graphene is largely correlated to the size of vacancy defects perpendicular to the stretching direction. And a linear reduction of Young's modulus with the increasing concentration of mono‐atomic‐vacancy defects (i.e., the slope of ?0.03) is also observed. The fracture behavior of graphene, including the fracture strength, crack initiation and propagation are then studied by the molecular dynamics simulation, the effective spring model, and the quantized fracture mechanics. The blunting effect of vacancy edges is demonstrated, and the characterized crack tip radius of 4.44 Å is observed.     

An environmentally benign benzylic oxidation catalyzed by hypervalent iodine intermediate in water

An effective and environmentally benign benzylic oxidation for transition of alkylarenes into the corresponding carbonyl compounds was reported.Alkylarenes were mixed and stirred with potassium bromide,m-chloroperbenzoic acid and a catalytic amount of iodobenzene in water at 60 8C for several hours,a series of the corresponding carbonyl compounds was obtained in moderate to good yields.In the reaction,iodobenzene was first oxidized by m-chloroperbenzoic acid into the hypervalent iodine intermediate which then reacted with potassium bromide to form the key radical initiator for the benzylic oxidation.     

Metabolite Identification of Myricetin in Rats Using HPLC Coupled with ESI-MS

Myricetin, a naturally occurring flavonol, shows multifarious pharmacological activities, e.g., antidiabetic, antioxidant, anti-inflammatory, antitumor, and liver protection effects. In order to obtain an understanding of the myricetin’s metabolism in vivo, a rapid and sensitive method by high-performance liquid chromatography coupled with electrospray-ionization mass spectrometry (HPLC-MSⁿ) techniques was employed to investigate the biotransformation in rats after oral administration of myricetin. Recognition and structural exposition of the metabolites were operated by comparing the changes in molecular mass (ΔM) and MSⁿ spectra with the parent drug. As a result, the parent compound and seven metabolites were found in rat plasma, urine, and feces. In addition, besides 3,5-dihydroxyphenylacetic acid (M1) and 3,4,5-trihydroxyphenylacetic acid (M2), five other compounds were first discovered in the metabolite research of myricetin. These results indicated that, besides ring-fission, there were methylate (M3, M4, M5) and glucuronide (M6, M7) biotransformations of myricetin occurring in vivo.

     

噁唑-苯甲酰胺类FtsZ受体抑制剂的3D-QSAR研究

FtsZ蛋白和细菌的繁殖过程有关,是药物设计理想的靶点。本文采用Sybyl分子模拟软件,利用比较分子场方法(CoMFA)及比较分子相似性指数的方法(CoMSIA)对已报道的33个噁唑-苯甲酰胺类FtsZ受体抑制剂进行了分析,建立了三维定量构效关系(3D-Qsar)模型。CoMFA模型的交互验证系数q2为0.619,线性回归系数r2为0.988;CoMSIA模型的q2为0.633,r2为0.936。模型具有较好的预测能力,为今后噁唑-苯甲酰胺类化合物的设计和改造提供了理论依据。     

血清微量元素缺乏哮喘患儿的治疗观察

目的探究吸入丙酸氟替卡松治疗血清微量元素铁、锌缺乏的咳嗽变异性哮喘患儿的临床效果观察。方法选取佛山市第一人民医院过往72例咳嗽变异性哮喘患儿作为研究对象,随机分配为每组36例,观察组和对照组两组形式。对照组患儿是从血清微量元素铁、锌缺乏的患儿中随机抽取的,观察组是从血清微量元素铁、锌正常的患儿中抽取的,同时给予吸入丙酸氟替卡松治疗。随访时间是1年,持续的吸入治疗6个月的时间,对两组患儿的治疗效果进行对比观察研究。结果两组患儿在出现喘息、咳嗽消失时间、发展成为哮喘、复发例数等方面进行对比,差异具有统计学的意义(P0.05)。结论血清微量元素铁、锌缺乏的咳嗽变异性哮喘患儿,会致使气道高反应机会增高,容易发生反复呼吸道感染,增加了发展成为哮喘的风险,影响到丙酸氟替卡松治疗的效果。     

光磁共振实验中壁弛豫过程与外磁场的关系

利用改进后的DH807型光磁共振实验装置,在静态磁场下精确测量了抽运信号的弛豫饱和值与外磁场的关系,从而得到壁弛豫速率与外磁场的关系,并建立模型对其原理进行了探讨.     

Improving dispersion and integration of single‐walled carbon nanotubes in epoxy composites by using a reactive noncovalent dispersant

Uniform dispersion and strong interfacial interaction are two critical prerequisites for application of single‐walled carbon nanotubes (SWNTs) in polymer composites. To endow the composites with multifunctional feature, no damage on the chemical/electronic structure of SWNTs is also usually required. With these ends in view, two epoxide‐containing pyrene derivatives (EpPys) were designed, synthesized, and used as reactive noncovalent dispersants for developing multifunctional epoxy/SWNT composites. One having longer chain length between epoxide group and pyrene moiety, that is, EpPy‐16, shows higher dispersing efficiency and provides the nanotube dispersion with better stability, thus picking up for subsequent studies. Systematic characterization on SWNT/EpPy‐16 hybrid demonstrates that 13.2 wt % of EpPy‐16 is adsorbed on the SWNT surface through strong π‐stacking interaction, and intrinsic electronic structure of SWNTs is basically reserved. The solution‐based process adopted here preserves the good SWNT dispersing state in dispersion into the composites. Simultaneously, enhanced interfacial interaction is also realized by using EpPy‐16, which interacts noncovalently with SWNT but connects covalently to epoxy network. As a result, the composites acquire 37 and 22% increments in tensile strength and Young's modulus, respectively, relative to that of neat resin. A low‐electrical percolation threshold of 0.1 wt % SWNTs and improved thermal properties were also observed. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012