A model of phase transitions in double-well Morse potential: Application to hydrogen bond

A model of phase transitions in double-well Morse potential is developed. Application of this model to the hydrogen bond is based on ab initio electron density calculations, which proved that the predominant contribution to the hydrogen bond energy originates from the interaction of proton with the electron shells of hydrogen-bonded atoms. This model uses a double-well Morse potential for proton. Analytical expressions for the hydrogen bond energy and the frequency of O–H stretching vibrations were obtained. Experimental data on the dependence of O–H vibration frequency on the bond length were successfully fitted with model-predicted dependences in classical and quantum mechanics approaches. Unlike empirical exponential function often used previously for dependence of O–H vibration frequency on the hydrogen bond length (Libowitzky, Mon. Chem., 1999, vol.130, 1047), the dependence reported here is theoretically substantiated.     

Isothermal Phase Equilibria Through Gas Chromatography for Petrochemical Processing

Abstract

A gas chromatographic technique has been used to measure the isothermal phase equilibria likely to be of importance in petrochemical processing. The measurements on the binary mixtures formed by chlorobenzene with some aromatic hydrocarbons (toluene, o-xylene, p-xylene) and aliphatic alcohols (ethanol, 1-propanol, 1-butanol) are given in this paper. Our measurements on chlorobenzene + 1-propanol mixtures are in good agreement with the literature data.     

Porous membrane structures as stationary phase for capillary electrochromatography

This work presents the application of membrane technology for the fabrication of stationary phase for CEC columns using the technique based on phase inversion of polymer solution. A blend of polyimide P84 and sulphonated poly(ether ether ketone was processed via immersion precipitation dry‐wet spinning into small‐bore porous fiber. The morphology, zeta potential, and performance of the porous structure in the CEC separation were investigated. Noncharged molecules (as markers of the electroosmotic flow) and small organic compounds were injected into the column, driven under the application of voltage, and detected on the electropherogram. The proof of concept of applying porous membrane structure as stationary phase for CEC was shown and possible optimization to improve efficiency and selectivity was suggested.     

Diffuse-interface modeling of phase segregation in liquid mixtures

We simulate the phase separation of a binary mixture that is deeply quenched into the unstable range of its phase diagram. The mixture is described through the diffuse-interface model and the governing equations are integrated in 2D and 3D in a periodic box and in a channel using a pseudo-spectral method. Spinodal decomposition patterns for critical and off-critical mixtures are studied, revealing the scaling laws of the characteristic lengthscale and composition of single-phase microdomains, together with their dependence on the Peclet number. Comparison between 2D and 3D results reveals that 2D simulations capture, even quantitatively, the main features of the phenomenon. However, while the agreement between 2D and 3D simulations is excellent when the mixture is confined in a periodic box, it appears to be less pronounced in a channel-like geometry.     

Effect of load triaxiality on polymorphic transitions in zinc oxide

Molecular dynamics (MD) simulations and first-principles calculations are carried out to analyze the stability of both newly discovered and previously known phases of ZnO under loading of various triaxialities. The analysis focuses on a graphite-like phase (HX) and a body-centered-tetragonal phase (BCT-4) that were observed recently in - and [0 0 0 1]-oriented nanowires respectively under uniaxial tensile loading as well as the natural state of wurtzite (WZ) and the rocksalt (RS) phase which exists under hydrostatic pressure loading. Equilibrium critical stresses for the transformations are obtained. The WZ → HX transformation is found to be energetically favorable above a critical tensile stress of 10 GPa in nanowires. The BCT-4 phase can be stabilized at tensile stresses above 7 GPa in [0 0 0 1] nanowires. The RS phase is stable at hydrostatic pressures above 8.2 GPa. The identification and characterization of these phase transformations reveal a more extensive polymorphism of ZnO than previously known. A crystalline structure–load triaxiality map is developed to summarize the new understanding.     

并联电容器组中熔断器非短路开断的电气特性及监测研究

摘要：10kV并联电容器组是广泛应用于电力系统的输配电环节的主要无功补偿装置,其中普遍采用的结构形式为分体框架式,一般由多台电容器联接成双星形后再接入系统。外熔断器是直接与电容器串联的保护器件,实际运行中,熔断器自身非短路开断是电容器组附件中故障率最高的。本文分析了熔断器在非短路开断过程中的电气特性,推导了开断时的等效电气模型,分析了故障过程中电容器组的各支路电压、电流的相位规律。利用并联电容器组实时监测装置的故障记录数据验证了分析的正确性,并提出了降低熔断器引起电容器组故障率的建议。     

反相高效液相色谱保留值方程的简化

系统地考察了31种有机化合物在反相高效液相色谱条件下和在较宽的流动相（甲醇—水体系）组成范围内溶质的保留值k′与有机改性剂甲醇浓度CB之间的关系,在大量数据基础上,回归得到了描述反相液相色谱溶质保留值与二元流动相中有机改性剂浓度CB的关系式：lnk′=b0＋b1CB.该关系式实际上是对反相液相色谱保留值方程的合理简化,最后对此关系式中的几个参数做了简要的讨论.