Microwave Assisted Synthesis of a New Triplet Iridium(III) Pyrazine Complex

A new cyclometalated iridium(III) complex Ir(DPP)₃ (DPP=2,3-diphenylpyrazine) was pre-pared by reaction of DPP with iridium trichloride hydrate under microwave irradiation. The structure of the complex was confirmed by elemental analysis, ¹H NMR, and mass spec-troscopy. The UV-Vis absorption and photoluminescent properties of the complex were investigated. The complex shows strong ¹MLCT (singlet metal to ligand charge-transfer) and ³MLCT (triplet metal to ligand charge-transfer) absorption at 382 and 504 nm, respec-tively. The complex also shows strong photoluminescence at 573 nm at room temperature.These results suggest the complex to be a promising phosphorescent material.     

Hydrodynamic Instabilities Driven by Acid-base Neutralization Reaction in Immiscible System

The hydrodynamic instabilities driven by an acid-base neutralization reaction, in contact along a plane interface, placed in a Hele-Shaw cell under the gravitational field are reported.The system consists of the heavier aqueous tetramethyle-ammonium hydroxide below the lighter layer of organic phase with propionic acid as reacting specie. The effect of chemical composition on hydrodynamic instabilities during interfacial mass transfer accompanied by a neutralization reaction is investigated. Depending on the initial concentration of the reacting species, Marangoni convection in the form of roll cells or trains of waves is observed. Mach-Zehnder interferometer is used to measure the change in base concentration at the time of instability formation. The results show that the instabilities resulted from the convection flow are more efficient to the mechanism of mass transfer and can drastically alter pattern formation in the system.     

An interaction integral method for 3D curved cracks in nonhomogeneous materials with complex interfaces

This work derives an interaction integral for the computation of mixed-mode stress intensity factors (SIFs) in three-dimensional (3D) nonhomogeneous materials with continuous or discontinuous properties. The present method is based on a two-state integral by the superposition of actual and auxiliary fields. In 3D domain formulation of the interaction integral derived here, the integrand does not involve any derivatives of material properties. Furthermore, the formulation can be proved to be still valid even when the integral domain contains material interfaces. Therefore, it is not necessary to limit the material properties to be continuous for the present formulation. On account of these advantages, the application range of the interaction integral can be greatly enlarged. This method in conjunction with the finite element method (FEM) is employed to solve several representative fracture problems. According to the comparison between the results and those from the published lectures, good agreement demonstrates the validation of the interaction integral. The results show that the present interaction integral is domain-independent for nonhomogeneous materials with interfaces.     

L 1 and BV-type stability of the inelastic Boltzmann equation near vacuum

The L ¹ and BV-type stability to mild solutions of the inelastic Boltzmann equation is given in this paper. The result is an extension of the stability of the classical solution of the elastic Boltzmann equation proved in Ha (Arch. Ration. Mech. Anal. 173:25–42, 2004 [16]). The observation relies on the energy loss of the inelastic Boltzmann equation. This is a continuity work of Alonso (Indiana Univ. Math. J. [1]), where the author obtained the global existence of a mild solution for the inelastic Boltzmann equation. The proof is based on the mollification method and constructing some functionals as the one in Chae and Ha (Contin. Mech. Thermodyn. 17(7):511–524, 2006 [9]).     

Main-chain biodegradable liquid crystal based on diosgenyl end-capped poly(trimethylene carbonate)

Main-chain biodegradable liquid crystal based on c diosgenyl end-capped poly(trimethylene carbonate) [Dios-(TMC)n] was investigated. The novel liquid crystal was synthesized through ring-opening polymerization of trimethylene carbonate initiated by diosgenin, without adding any catalyst. The chemical structure of resulting polymers was confirmed by ¹H NMR. The liquid crystalline properties were validated by X-ray diffraction, differential scanning calorimetry, and polarising optical microscopy. The results showed that the synthesized Dios-(TMC)n exhibited liquid crystallinity in particular temperature ranges because of the incorporation of the diosgenin moieties.     

Nanoscale capacitance: A quantum tight-binding model

Landauer–Buttiker formalism with the assumption of semi-infinite electrodes as reservoirs has been the standard approach in modeling steady electron transport through nanoscale devices. However, modeling dynamic electron transport properties, especially nanoscale capacitance, is a challenging problem because of dynamic contributions from electrodes, which is neglectable in modeling macroscopic capacitance and mesoscopic conductance. We implement a self-consistent quantum tight-binding model to calculate capacitance of a nano-gap system consisting of an electrode capacitance $C^{\prime }$ and an effective capacitance $C_d$ of the middle device. From the calculations on a nano-gap made of carbon nanotube with a buckyball therein, we show that when the electrode length increases, the electrode capacitance $C^{\prime }$ moves up while the effective capacitance $C_d$ converges to a value which is much smaller than the electrode capacitance $C^{\prime }$. Our results reveal the importance of electrodes in modeling nanoscale ac circuits, and indicate that the concepts of semi-infinite electrodes and reservoirs well-accepted in the steady electron transport theory may be not applicable in modeling dynamic transport properties.     

Improved efficiency of small-molecular (S-M) tandem organic solar cells (TOSCs) by employing low work function alloy nanoparticle intermediate layer

We improved the power conversion efficiency (PCE) of the small molecular (S-M) tandem organic solar cells (TOSCs) by employing different low work function alloy nanoparticle intermediate layers. The enhancement of the PCE was mainly attributed to the gap states formed at the interface between the buffer layer and alloy nanoparticle intermediate layer. The gap states result in the disappearance of the electron injection barrier. Compared with the planar heterojunction (PHJ) TOSCs with single Ag nanoparticle intermediate layer, the PCE of the PHJ TOSC with the Mg-Ag alloy nanoparticle intermediate layer exhibits an enhancement of 7.5%. Moreover, the Mg-Ag alloy nanoparticle intermediate layer was also employed in the bulk-heterojunction (BHJ) TOSCs. Compared with the PHJ TOSCs, the PCE of the BHJ TOSCs with Mg-Ag alloy nanoparticle intermediate layer is doubled and achieves a value of 5.54%.     

Analysis of drivers' characteristics on continuum model with traffic jerk effect

In this paper we propose an enhanced continuum model for traffic flow considering the effect of driver characteristics and traffic jerk. Based on the linear stability condition, the sufficient conditions of model stability is given. In the nonlinear stability analysis, we derive the KdV–Burger equation to describe the propagation characteristics of traffic density waves near the neutral stability curve. The simulation example verified that the driver characteristics and traffic jerk have a significant impact on the stability of the traffic flow and emissions.     

The first principle study of the electronic structure of SixGe(1−x) alloy films

First principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA) are carried out to investigate the electronic band structures of ${\text{Si}}_x{\text{Ge}}_{(1?x)}$ alloys nanofilms. The calculation results show that the band gaps of (100), (110) and (111) surfaces ${\text{Si}}_x{\text{Ge}}_{(1?x)}$ alloy films with different thickness first increase with the increase of Si content, then flatten out, and finally decrease. At the same time, the transformation of direct band gap and indirect band gap occurs when the thickness of films and Si content of the three surface ${\text{Si}}_x{\text{Ge}}_{(1?x)}$ alloy films changes to a certain critical condition. It will be a good way to obtain direct-gap band emission in ${\text{Si}}_x{\text{Ge}}_{(1?x)}$ alloys materials.