Solvatochromic Solvent Polarity Measurements In Analytical Chemistry: Synthesiss And Applications Of Et-30

Abstract

The E_T(30) scale of solvent polarity has been shown to be useful in examining many diverse analytical processes. It is based on the charge transfer absorption of 2,6-diphenyl-4-(2,4,6-triphenyl-N-pyridinio)phenolate (referred to as ET-30 in this paper). Unfortunately, use of the E_T(30) scale has been hindered by (a) the lack of a commercial source of the ET-30 dye and (b) the lack of an English language synthetic procedure. Here we discuss recent applications of the E_T(30) scale to analytical techniques, as well as a simplified procedure for the synthesis of ET-30.     

Parallel Schwarz alternating methods for anisotropic diffusion of speckled medical images

This paper deals with ultrasound medical image processing, particularly to filter the noise while preserving the edges and structures of information. The mathematical processing consists in solving by a numerical way a nonlinear evolutive boundary value problem. Several numerical semi-implicit time marching schemes are considered and analyzed. At each time step, parallel synchronous or asynchronous Schwarz alternating methods are used to solve the linear system and its convergence is studied. Lastly, the results of sequential and parallel simulations are presented.      

一个新的指数削减椭圆形分布族

A new family of univariate exponential slash distribution is introduced, which is based on elliptical distributions and defined by means of a stochastic representation as the scale mixture of an elliptically distributed random variable with respect to the power of an exponential random variable. The same idea is extended to the multivariate case. General properties of the resulting families, including their moments and kurtosis coefficient, are studied. And inferences based on methods of moment and maximum likelihood are discussed. A real data is presented to show this family is flexible and fits much better than other related families.     

无机固体材料中的忆阻效应

缺陷调控是固体化学中的基本问题,也是决定材料性能的核心要素。基于缺陷调控的忆阻效应将给未来电子信息领域带来全新的变革。本文综述了无机固体材料中忆阻效应的研究进展,主要总结了忆阻效应的产生机制和忆阻材料的类型,结合原子级p-n结的相关工作,提出深入明确电场下缺陷迁移机制将是从无机固体化学角度研究忆阻效应的重要方向。     

基于多视场星敏感器的姿态确定方法

星敏感器是目前航天器姿态测量精度最高的器件,与传统的单视场星敏感器相比,多视场星敏感器可以实现三轴同样高精度的姿态测量,提高姿态测量精度。针对单视场星敏感器姿态确定问题,推导了以最小代价函数为指标的QUEST姿态确定算法。对于多视场星敏感器,通过坐标变换方法将多个视场的导航星矢量转换到同一视场中,再利用QUEST算法得到航天器姿态。最后仿真结果表明,坐标变换后进行姿态确定得到的姿态数据与单个视场所得的姿态数据相同,验证了方法的正确性。     

Integrating open‐source software applications to build molecular dynamics systems

Three open‐source applications, NanoEngineer‐1, packmol, and mis2lmp are integrated using an open‐source file format to quickly create molecular dynamics (MD) cells for simulation. The three software applications collectively make up the open‐source software (OSS) suite known as MD Studio (MDS). The software is validated through software engineering practices and is verified through simulation of the diglycidyl ether of bisphenol‐a and isophorone diamine (DGEBA/IPD) system. Multiple simulations are run using the MDS software to create MD cells, and the data generated are used to calculate density, bulk modulus, and glass transition temperature of the DGEBA/IPD system. Simulation results compare well with published experimental and numerical results. The MDS software prototype confirms that OSS applications can be analyzed against real‐world research requirements and integrated to create a new capability. © 2014 Wiley Periodicals, Inc.     

Miniaturized molecularly imprinted polymer extraction method for the gas chromatographic analysis of flavonoids

In this study, the use of monolithic molecularly imprinted polymers in a micropipette tip format allowing the simple and fast extraction of flavonoids from standard solutions and a black tea sample is demonstrated. The imprinted polymer employed quercetin, methacrylic acid or 4‐vinylpyridine, and ethylene glycol dimethacrylate as template, functional monomer, and cross‐linker, respectively. Surface morphologies of the quercetin‐imprinted polymers and the corresponding nonimprinted polymers were characterized by SEM. Extraction of flavonoid standards was performed to evaluate the selectivity and recovery with these imprinted and nonimprinted polymers. Flavonoid compositions in aliquots eluted from the tips were identified using fast GC with flame ionization detection. Maximum specific capacities of 0.2, 5.7, and 16.0 mg/g for catechin, morin, and quercetin, respectively, were obtained with the imprinted polymer prepared with methacrylic acid, with the corresponding recoveries of 99.8, 98.8, and 95.4%, respectively. Efficient extraction by the quercetin‐imprinted polymer of epicatechin, catechin, and quercetin from an apple‐flavored black tea sample was achieved, with GC–MS employed for compound identification for both the tea and extracted samples.     

热力学数据对1, 3-丁二烯燃烧特性的影响

基于G4方法, 计算了1,^{3-丁二烯框架燃烧反应机理中102个物种的热力学数据, 并考察了振动非谐性、 频率校正因子以及受阻内转动对结果的影响. 结果表明, 考虑振动非谐性或采用不同的频率校正因子, 对热力学数据的影响不大; 考虑内转动后, 对热力学数据有较大影响. 而且考虑内转动后, 得到的热力学数据与实验热力学数据吻合得更好. 用所得热力学数据模拟了1,3-丁二烯的绝热燃烧温度以及点火延迟时间, 结果显示, 要得到可靠的绝热火焰温度, 对小分子(如CO和CO₂等)的热力学数据需要采用实验结果. 将用所得热力学数据模拟得到的点火延迟时间, 与机理本身的热力学数据所得点火延迟时间进行对比, 二者差别显著, 表明所得热力学数据主要通过改变一些反应的逆反应速率常数来影响点火延迟时间. 进一步确定了用所得热力学数据对点火延迟时间有显著影响的一些物种.}     

Optimization of Vacuum-Microwave-Assisted Extraction of Natural Polyphenols and Flavonoids from Raw Solid Waste of the Orange Juice Producing Industry at Industrial Scale

Orange pomace (OP) is a solid waste produced in bulk as a byproduct of the orange juice industry and accounts for approximately 50% of the quantity of the fruits processed into juice. In numerous literature references there is information about diverse uses of orange pomace for the production of high-added-value products including production of natural antioxidant and antimicrobial extracts rich in polyphenols and flavonoids which can substitute the hazardous chemical antioxidants/antimicrobials used in agro-food and cosmetics sectors. In this work and for the first time, according to our knowledge, the eco-friendly aqueous vacuum microwave assisted extraction of orange pomace was investigated and optimized at real industrial scale in order to produce aqueous antioxidant/antimicrobial extracts. A Response Surface Optimization methodology with a multipoint historical data experimental design was employed to obtain the optimal values of the process parameters in order to achieve the maximum rates of extraction of OP total polyphenols and/or total flavonoids for economically optimum production at industrial scale. The three factors used for the optimization were: (a) microwave power (b) water to raw pomace ratio and (c) extraction time. Moreover, the effectiveness and statistical soundness of the derived cubic polynomial predictive models were verified by ANOVA.     

过渡态理论在化学体系中的2个应用实例*

在大学本科一二年级的物理化学教学中,化学动力学章节的学习涉及到对不同时间尺度的认识。本文利用过渡态理论得到的速率常数表达公式,以乙烷分子碳/碳单键旋转和水分子氢键交换的动力学过程为例,对这2个应用实例的动力学过程所发生的时间尺度做出估算。这些时间尺度的估算对于学生理解不同动力学过程的物理图像至关重要,同时也有助于加强学生对重要公式的理解并能够将这些公式在化学体系中灵活运用。