The Bifurcated σ-Hole···σ-Hole Stacking Interactions

The bifurcated σ-hole···σ-hole stacking interactions between organosulfur molecules, which are key components of organic optical and electronic materials, were investigated by using a combined method of the Cambridge Structural Database search and quantum chemical calculation. Due to the geometric constraints, the binding energy of one bifurcated σ-hole···σ-hole stacking interaction is in general smaller than the sum of the binding energies of two free monofurcated σ-hole···σ-hole stacking interactions. The bifurcated σ-hole···σ-hole stacking interactions are still of the dispersion-dominated noncovalent interactions. However, in contrast to the linear monofurcated σ-hole···σ-hole stacking interaction, the contribution of the electrostatic energy to the total attractive interaction energy increases significantly and the dispersion component of the total attractive interaction energy decreases significantly for the bifurcated σ-hole···σ-hole stacking interaction. Another important finding of this study is that the low-cost spin-component scaled zeroth-order symmetry-adapted perturbation theory performs perfectly in the study of the bifurcated σ-hole···σ-hole stacking interactions. This work will provide valuable information for the design and synthesis of novel organic optical and electronic materials.     

Multivariate Liouville distributions

A random vector (X₁, …, X_n), with positive components, has a Liouville distribution if its joint probability density function is of the formf(x₁ + … + x_n)x₁^a₁.1 … x_n^a_n.1 with thea_i all positive. Examples of these are the Dirichlet and inverted Dirichlet distributions. In this paper, a comprehensive treatment of the Liouville distributions is provided. The results pertain to stochastic representations, transformation properties, complete neutrality, marginal and conditional distributions, regression functions, and total positivity and reverse rule properties. Further, these topics are utilized in various characterizations of the Dirichlet and inverted Dirichlet distributions. Matrix analogs of the Liouville distributions are also treated, and many of the results obtained in the vector setting are extended appropriately.     

Optimization of Biocompatibility for a Hydrophilic Biological Molecule Encapsulation System

Despite considerable advances in recent years, challenges in delivery and storage of biological drugs persist and may delay or prohibit their clinical application. Though nanoparticle-based approaches for small molecule drug encapsulation are mature, encapsulation of proteins remains problematic due to destabilization of the protein. Reverse micelles composed of decylmonoacyl glycerol (10MAG) and lauryldimethylamino-N-oxide (LDAO) in low-viscosity alkanes have been shown to preserve the structure and stability of a wide range of biological macromolecules. Here, we present a first step on developing this system as a future platform for storage and delivery of biological drugs by replacing the non-biocompatible alkane solvent with solvents currently used in small molecule delivery systems. Using a novel screening approach, we performed a comprehensive evaluation of the 10MAG/LDAO system using two preparation methods across seven biocompatible solvents with analysis of toxicity and encapsulation efficiency for each solvent. By using an inexpensive hydrophilic small molecule to test a wide range of conditions, we identify optimal solvent properties for further development. We validate the predictions from this screen with preliminary protein encapsulation tests. The insight provided lays the foundation for further development of this system toward long-term room-temperature storage of biologics or toward water-in-oil-in-water biologic delivery systems.     

A spectroscopic database for water vapor adapted to spectral properties at high temperature, and moderate resolution

The prediction of infrared spectral radiance from high temperature media such as combustion gases requires spectroscopic data for triatomic molecules like water vapor and carbone dioxyde. At temperature above 2000 K, water vapor spectrum is composed of hundreds of thousands lines making practical computations uneasy. We have set up a spectroscopic database for water vapor, based on three existing lines compilations. This database is well suited to computation of remote sensing spectra where hot gases emission is seen through atmospheric paths. The database enables efficient computation of water vapor spectra between 600 and 6600 cm⁻¹ at moderate spectral resolution (5 cm⁻¹). It has been used to compute parameters of a statistical narrow band model which are used in practical applications.     

Molecular dynamics simulations of AOT reverse micelles' self-assembly

Formation of reverse micelles in the water–hexane–AOT system has been investigated by molecular dynamics simulations. In order to optimize calculation strategy, the starting spatial disposition of components was assumed to be random. Such an approach was found to provide a lower dependence of final results on initial conditions as compared to the calculations using pre-assembled reverse micelles as a starting geometry. The calculated structural parameters of reverse micelles (such as their shape, size, and distribution of components) were found to agree with the available experimental data.     

物联网环境下的差异网络数据库异常数据检测

当前的物联网环境下,各个智能网络的数据库的使用没有统一标准,不同生产商的数据库中的异常数据标准也不同,这就使得传统的以模式识别为基础的网络数据库异常检测方法在进行异常阀值设置时,无法形成统一标准,数据库数据量庞大且存在无序性,无法保证检测的准确性和检测效率。提出基于混沌特征分析算法的物联网环境下的差异网络数据库异常数据检测方法。依据混沌特征分析相关理论构建物联网环境下的差异网络数据库模型,构建一种异常数据的偏差函数,对不同数据库下的异常数据进行偏差统计,通过对偏差函数的统计结果进行最小值求解,根据求解描述最小化的阀值请求,实现物联网环境下的差异网络数据库异常数据的检测。实验结果表明,利用改进算法进行异常数据检测,能够提高检测的有效性与准确性。     

太赫兹大气传输特性实验研究

太赫兹在高速率通信、高分辨力雷达等方面具有广阔的应用前景,而对太赫兹辐射的大气传输特性及其规律进行系统的理论与实验研究则是发展利用该频谱资源的基础条件。对大气作用于太赫兹频段电磁辐射的吸收衰减进行了实验测试研究。通过双光路的差分系统设计,尽可能地减小太赫兹辐射源输出功率不稳定性所产生的系统误差,完成大气模拟环境下太赫兹波段多个频点传输的功率变化测定,以探索大气环境对不同频段THz波衰减的规律性;同时,建立太赫兹大气传输特性动态数据库对海量大气环境数据进行有效地分析,为实验数据处理及理论研究提供支持。收稿日期:; 修订日期:     

Miniaturized Salinity Gradient Energy Harvesting Devices

Harvesting salinity gradient energy, also known as “osmotic energy” or “blue energy”, generated from the free energy mixing of seawater and fresh river water provides a renewable and sustainable alternative for circumventing the recent upsurge in global energy consumption. The osmotic pressure resulting from mixing water streams with different salinities can be converted into electrical energy driven by a potential difference or ionic gradients. Reversed-electrodialysis (RED) has become more prominent among the conventional membrane-based separation methodologies due to its higher energy efficiency and lesser susceptibility to membrane fouling than pressure-retarded osmosis (PRO). However, the ion-exchange membranes used for RED systems often encounter limitations while adapting to a real-world system due to their limited pore sizes and internal resistance. The worldwide demand for clean energy production has reinvigorated the interest in salinity gradient energy conversion. In addition to the large energy conversion devices, the miniaturized devices used for powering a portable or wearable micro-device have attracted much attention. This review provides insights into developing miniaturized salinity gradient energy harvesting devices and recent advances in the membranes designed for optimized osmotic power extraction. Furthermore, we present various applications utilizing the salinity gradient energy conversion.     

Comparison between two anionic reverse micelle interfaces: the role of water-surfactant interactions in interfacial properties

The water/sodium bis(2-ethylhexyl) phosphate (NaDEHP) reverse micelle (RM) system is revisited by using, for the first time, molecular probes to investigate interface properties. The solvatochromic behavior of 1-methyl-8-oxyquinolinium betaine (QB) and 6-propionyl-2-(N,N-dimethyl)aminonaphthalene (PRODAN) in the water/NaDEHP/toluene system is studied, and the results are compared with those obtained in water/sodium 1,4-bis(2-ethylhexyl) sulfosuccinate (AOT)/toluene RM media. The results demonstrate that the micropolarity, microviscosity, interfacial water structure, molecular probe partition, and intramolecular electron-transfer processes are dramatically altered for NaDEHP RM interfaces in comparison to the AOT systems. Because of organic nonpolar solvent penetration into the interface, NaDEHP RM media offer an interface with lower micropolarity and microviscosity than AOT media. Also, the interfacial water in the NaDEHP system shows enhanced water-water hydrogen-bond interaction in comparison with bulk water. The AOT RM interface represents a unique environment for PRODAN to undergo dual emission.     

Facile Synthesis of Ultrathin and Single‐Crystalline Au Nanowires

Thin is in! Recent advance in solution‐phase synthesis has led to the formation of ultrathin single‐crystalline Au nanowires with diameters of less than 10 nm. This Focus Review summarizes these syntheses and provides an exciting example of the electron transport in the ultrathin Au nanowires to demonstrate their great potential for nanoelectronic applications.