Correlation and prediction of ternary excess enthalpy data

Methods for predicting ternary excess enthalpies from excess enthalpy data for the three binary mixtures involved are examined and tested for forty-two sets of ternary data. In order to study the relation between the performance of the methods and the characteristics of the components in the mixture, the sets of data were classified into four groups according to the chemical nature of their components. The asymmetric equations proposed by Scatchard, Toop, and Hillert are shown to provide accurate predictions. The ratio of the standard deviations between experimental and predicted excess enthalpies and the maximum absolute value of this magnitude is 0.05 or less for most of the systems. These equations are asymmetric with respect to the numbering of components. A rule is given for selecting which component is to be designated as component 1 for systems showing endothermic mixing, exothermic mixing, or a combination of endothermic and exothermic mixing. Correlation methods are also examined and a partial differential approximant is proposed to represent the ternary contribution to the excess enthalpy.     

13C NMR studies on radical anions. Special solvent effects

The determination of radical ions is crucial in mechanistic studies of reactions in which single electron transfer is suspected. A ¹³C NMR method based on the interaction of radical anions with tetrahydrofuran (THF) molecules is presented; measurements of the broadening of the THF α-carbon signal allow determination of the substrate concentration in the range 0.2–1.2 M . The spectacular effect observed on addition of small amounts of benzene greatly improved the method. In addition, studies of the spin-lattice, T₁, and of the transverse nuclear, T₂, relaxation times and of the effects of added co-solvents allow the proposal of the bonding situation and of the degree of coordination in the radical anion-cation-THF molecules' complex.     

Darstellung und Kristallstrukturen der Verbindungen CaPtGa,CaPtIn und CaPd0,4Ga1,6

Preparation and Crystal Structures of the Compounds CaPtGa, CaPtIn and CaPd_0.4Ga_1.6 The new compounds CaPtGa, CaPtIn and CaPd_0.4Ga_1.6 were prepared by heating appropriate mixtures of the elements under an Ar-atmosphere. The results of the structural analysis of single crystals by means of X-ray diffraction are given in the section ?Inhaltsübersicht”?. CaPtGa and CaPtIn are isotypic and form the TiNiSi type structure (Pnma), where the Pt-atoms have a distorted tetrahedral environment consisting of Ga- resp. In-atoms. CaPd_0.4Ga_1.6 crystallizes in the CeCu₂-type structure (Imma), the Cu positions being statistically occupied by Pd- and Ga-atoms.     

Pulsed laser deposition of Co-based Tailored-Heusler alloys

Thin films of nonstoichiometric Heusler alloys Co₂MnSb_xSn_1−x (x = 0.2; 0.4; 0.6; 0.8) have been grown by pulsed laser deposition (double-target/double beam configuration) on Si (1 0 0) substrates using a KrF excimer laser (λ = 248 nm, τ = 20 ns). The substrate temperature was held at 300 K in all experiments to prevent interface interdiffusion of the species. A comparison between the compositions of films and corresponding targets has been done through energy dispersive X-ray spectroscopy (EDS) analysis showing a very satisfactory match. Scanning electron microscopy (SEM) imaging served to investigate the morphology of the films in order to determine the size and density of droplets which may influence the optical data. Optical conductivity derived from reflectivity measurements shows absorption onsets close to 1 eV, which corresponds to the onset of valence-to-conduction transitions in the minority spin bands theoretically predicted. The values of the saturation magnetisation measured at 300 K on the quaternary alloys are very close to those of ternary ones for which either half-metallic properties or high spin polarisation were theoretically predicted.     

A modified zone growth method for an InGaAs single crystal

We have been developing a zone growth method for an In_xGa_1−xAs single crystal with a uniform InAs composition, using an InGaAs source, InGaAs melt and InGaAs seed charged in a crucible. This time, we modified the zone growth method to increase the length of an InGaAs zone crystal. A gap created between the wall around the InGaAs source and the inner wall of the crucible effectively prevents the interruption in normal zone growth because it changes the directions of heat current in the source. In addition, we found that it is very important for single crystal growth that no rotation of the crucible takes place during zone growth, because the degree of mixing caused by melt convection is reduced. The zone growth region of the obtained InGaAs crystal is almost exclusively of single-crystal-type, and it is about 26 mm long, which is 1.5 times the region length of the zone single crystal reported previously. We believe that a longer growth period could have further increased the length of our zone crystal, because some of the source remained. The InAs composition (x) of the zone crystal is greater than 0.3, and the crystal diameter is 15 mm.     

Synthesis,structural investigations and antimicrobial studies of hydrazone based ternary complexes with Cr(III), Fe(III) and La(III) ions

A novel series of three trivalent mononuclear ternary complexes of the type, [ML₁L₂] [M = Cr(III), Fe(III) and La(III), HL₁ = 2-((2-(2,4-dinitrophenyl)hydrazone)methyl)phenol, HL₂ = 2-aminophenol] was investigated by various physio-chemical studies. To obtain additional information inside the structure, density functional theory calculation was also carried out. The synthesized complexes showed remarkable antimicrobial activity when tested against A. niger, A. flavus, R. stolonifer, C. albicans, E. coli and Klebsiella sp. microbes. Furthermore, the molecular docking analysis was also carried out to analyze the interactions in protein–ligand complexes. Moreover, the quantitative structure–activity relationship was also investigated to study the biological activity of the ligand.     

Molybdenum Carbide‐Oxide Heterostructures: In Situ Surface Reconfiguration toward Efficient Electrocatalytic Hydrogen Evolution

Heterostructured Mo₂C‐MoO_x on carbon cloth (Mo₂C‐MoO_x/CC), as a model of easily oxidized electrocatalysts under ambient conditions, is investigated to uncover surface reconfiguration during the hydrogen evolution reaction (HER). Raman spectroscopy combined with electrochemical tests demonstrates that the Mo^VI oxides on the surface are in situ reduced to Mo^IV, accomplishing promoted HER in acidic condition. As indicated by density functional theoretical calculations, the in situ reduced surface with terminal Mo=O moieties can effectively bring the negative ΔG_H* on bare Mo₂C close to a thermodynamic neutral value, addressing difficult H* desorption toward fast HER kinetics. The optimized Mo₂C‐MoO_x/CC only requires a low overpotential (η₁₀) of 60 mV at ?10 mA cm^?2 in 1.0 m HClO₄, outperforming Mo₂C/CC and most non‐precious electrocatalysts. In situ surface reconfiguration are shown on W₂C‐WO_x, highlighting the significance to boost various metal‐carbides and to identify active sites.     

Ternary Organic Solar Cells Based on Two Non‐fullerene Acceptors with Complimentary Absorption and Balanced Crystallinity

The ternary blend structure has been demonstrated as an effective approach to increase the power conversion efficiency of organic solar cells. An effective approach to enhance the power conversion efficiency of ternary solar cells is based on two non‐fullerene acceptors with complimentary absorption range and balanced crystallinity. In this work, we have introduced a high crystallinity small‐molecule acceptor, named C8IDTT‐4Cl with appropriate alkyl side chains into a low crystalline blend of conjugated polymer donor PBDT‐TPD and fused‐ring electron acceptor ITIC‐4F. A ternary device based on the blend PBDT‐TPD:ITIC‐4F:C8IDTT‐4Cl exhibits a best power conversion efficiency of 9.51% with a simultaneous improvement of the short‐circuit current density to 18.76 mA·cm^–2 and the fill factor up to 67.53%. The absorption onset for C8IDTT‐4Cl is located at 900 nm, so that the well complementary light absorption is beneficial to the photocurrent. In addition, the existence of high crystallinity C8IDTT‐4Cl in the ternary device is found helpful to modulate crystallinity, improve heterojunction morphologies and stacking structure, therefore to realize higher charge mobility and better performance.     

TaC和Ta2C结构稳定性、电子结构及力学性能的研究简

采用基于密度泛函理论的平面波超软赝势方法对TaC和Ta2C的结构及结构稳定性、电子结构和力学性能进行了系统地分析和研究.研究结果表明:TaC的最稳定结构为岩盐构型(RS-TaC),而Ta2C在零压下的最稳定结构为C6-Ta2C,随着外压力的增大,在23.5GPa处最稳定结构转变为L′3-Ta2C.同时还计算分析了TaC和Ta2C稳定结构的电子结构特征,解释了该材料具有优异力学性能的微观机制,并计算分析了外压力对其力学性能的影响.     

Optical and transport properties of Cd0.8Zn0.2S:Cu compounds prepared by modified chemical co-precipitation method

Cd_0.8Zn_0.2S bulk compound doped with different concentrations of copper have been prepared by chemical co-precipitation (CCP-I) and modified CCP method (CCP-II). The structural, optical and electrical properties of Cd_0.8Zn_0.2S:Cu compounds grown by these methods have been investigated by using XRD, SEM, EDAX, UV spectroscope and DC electrical conductivity techniques. X-ray diffraction studies on Cd_0.8Zn_0.2S compounds doped with various mole% of copper revealed that they possessed polycrystalline nature with hexagonal structure. SEM micrographs taken on samples grown by CCP-I showed that the crystallites have needle like shape and no such regular shape was observed on CCP-II grown samples and in both of them the crystallite size varied differently with the variation in the concentration of copper. The energy gap of a sample grown by CCP-II, evaluated from optical absorption studies, are more than that of the sample grown by CCP-I. This may be attributed to the variation observed in the crystallite sizes of the respective sample grown by two methods. Further, the electrical conductivity variations in CCP-I and II samples were explained based on E_g value, crystallite size and grain boundary conduction in the samples. The activation energies of both CCP-I and II samples were explained on the basis of the differences in their preparation methods. Finally, it was concluded that the CCP-II method is more suitable to grow Cd_0.8Zn_0.2S:Cu compounds with uniform average crystallite size and energy gap for low doping concentration of Cu (∼4 mole%).