Novel organic dyes containing N-bridged oligothiophene coplanar cores for dye-sensitized solar cells

Three novel organic dyes adopting fully-fused coplanar heteroarene as the donor moieties end-capped with two cyanoacrylic acids as acceptors and anchoring groups have been synthesized, characterized, and used as the sensitizers for dye-sensitized solar cells (DSSCs). The photophysical and electrochemical properties of the novel dyes and the characteristics of the DSSCs based on the novel organic dyes were investigated. The incorporation of the coplanar cores with electron-donating N-bridges are beneficial for the better intramolecular charge transfer (ICT), giving these new dyes good light-harvesting capability. The LUMO energy levels of these coplanar heteroacene-based dyes are sufficiently high for the efficient electron injection to TiO₂ upon photo-excitation, while the suitable HOMOs allow the regeneration of oxidized dyes with the electrolyte redox (I⁻/I₃⁻). The structural features of the coplanar cores (penta vs. hexa heteroarene) as well as the alkyl substitutions play crucial roles in governing the physical properties and device performance. Among these three novel organic sensitizers, the EHTt dye composed of a fully fused hexa-arene core and less bulky N-alkyl groups caused the DSSC to show the best photovoltaic performance with an open-circuit voltage (V_OC) of 0.58 V, a short-circuit photocurrent density (J_SC) of 13.72 mA/cm², and a fill factor (FF) of 0.69, yielding an overall power conversion efficiency (PCE) of 5.52% under AM 1.5G solar irradiation.     

Resistive switching characteristics of ZnO–graphene quantum dots and their use as an active component of an organic memory cell with one diode-one resistor architecture

We investigated the resistive switching characteristics of a polystyrene:ZnO–graphene quantum dots system and its potential application in a one diode-one resistor architecture of an organic memory cell. The log–log I–V plot and the temperature-variable I–V measurements revealed that the switching mechanism in a low-current state is closely related to thermally activated transport. The turn-on process was induced by a space-charge-limited current mechanism resulted from the ZnO–graphene quantum dots acting as charge trap sites, and charge transfer through filamentary path. The memory device with a diode presented a ∼10³ I_ON/I_OFF ratio, stable endurance cycles (10² cycles) and retention times (10⁴ s), and uniform cell-to-cell switching. The one diode-one resistor architecture can effectively reduce cross-talk issue and realize a cross bar array as large as ∼3 kbit in the readout margin estimation. Furthermore, a specific word was encoded using the standard ASCII character code.     

Probing the degenerate pattern growth of {100}<011> orientation in a directionally solidified Al-4.5 wt% Cu alloy

Degenerate pattern is a seemingly disordered morphology but it exhibits the inherently ordered crystal connected with tip-splitting and limited stability which makes it difficult to observe in the metallic system. Here we employ (100)[011] orientated planar-front seeds using directional solidification and reveal the fundamental origins of the degenerate pattern growth in an Al-4.5 wt% Cu alloy. We find that the spacing of the tip-splitting (λ) in the degenerate of the alloys followed a power law, λ∝V^−0.5, and the frequency (f) of the splitting was related to the growth velocity (V) by ƒ∝V^1.5. The dimensionless growth direction (θ/θ₀) increased monotonously and approached 0.6 with faster velocity, attributed to its anisotropy in the interface kinetics. Once growth velocity exceeded a threshold, two types of pattern transitions from degenerate to regular dendrites were proposed. One of them exhibited a random and chaotic mode and the other underwent a rotation in growth direction.     

Global optimum of microstructure parameters in the CMWP line-profile-analysis method by combining Marquardt-Levenberg and Monte-Carlo procedures

Line profile analysis of X-ray and neutron diffraction patterns is a powerful tool for determining the microstructure of crystalline materials. The Convolutional-Multiple-Whole-Profile (CMWP) procedure is based on physical profile functions for dislocations, domain size, stacking faults and twin boundaries. Order dependence, strain anisotropy, hkl dependent broadening of planar defects and peak shape are used to separate the effect of different lattice defect types. The Marquardt-Levenberg (ML) numerical optimization procedure has been used successfully to determine crystal defect types and densities. However, in more complex cases like hexagonal materials or multiple phases the ML procedure alone reveals uncertainties. In a new approach the ML and a Monte-Carlo statistical method are combined in an alternative manner. The new CMWP procedure eliminates uncertainties and provides globally optimized parameters of the microstructure.     

Mechanical,forming and biological properties of Ti-Fe-Zr-Y alloys prepared by 3D printing

Biomedical Ti-Fe-Zr-Y alloys were prepared by 3D printing on pure titanium substrate. The influences of Zr on mechanical, forming, and biological properties of the alloys were investigated in detail. The results showed that with increasing the Zr addition, the surface roughness, friction coefficient and worn volume decrease at first and then increase, the lowest values obtained at 5.86 at.% Zr addition. The ultimate compression stress and specific strength gradually decrease. The studied alloys have no cytotoxicity. They can promote the early adhesion and proliferation of cells. The eutectic alloy with 5.86 at.% Zr addition has the best ability of apatite deposition, it exhibits a better comprehensive performance among the studied alloys, which is superior to the Ti_70.5Fe_29.5 and Ti-6Al-4 V alloys.     

Preparation and properties of a new porous ceramic material used in clean energy field

At high temperature, the oxide redox reactions of ceria can split H₂O and CO₂ to produce H₂ and CO, so porous ceria with high temperature resistance and high specific surface area has an important foreground in clean energy applications. In this work, a reticulated porous ceria ceramic material with interconnected porous structure was prepared by the impregnation technique using organic polyurethane sponges as template. The influences of pretreated sponge, dipping time length, pore size and sintering temperature on the porosity and strength of the porous ceria ceramics were systematically studied. With the increasing sintering temperature, the glass phase occurred and led to an increase in strength, but an decrease in porosity. Eventually, we analyzed the relationships between porosity and strength of these porous materials, aiming to provide theoretical and practical references for its application in clean-energy field.     

Understanding the galvanic corrosion of the Q-phase/Al couple using SVET and SIET

The galvanic corrosion of the Q-phase/Al couple in 0.1 M NaCl solutions has been studied using the scanning vibrating electrode technique (SVET), the scanning ion-selective electrode technique (SIET) and energy dispersive X-ray spectroscopy (EDX). The galvanic corrosion of the Q-phase/Al couple was found to be dependent on pH and immersion time. Current density maps obtained by SVET shows that the anodic oxidation processes emerge from Al in a localized manner in pH 2 and 6 solutions but is initiated in a uniform manner in pH 13 solution, whereas, the cathodic processes are more homogeneously distributed over the Q-phase at pH 2, 6 and 13. It is seen that the Q-phase remains cathodic in the Q-phase/Al couple in acidic, neutral and alkaline solutions indicating that the galvanic polarity of the Q-phase is independent of pH. The effect of the galvanic corrosion was largest at pH 2 and 13 compared to pH 6. The pH map obtained by SIET indicates that the galvanic activity of the Q-phase/Al couple proceeds via heavy alkalization of the Q-phase surface with the generation of appreciable amounts of OH⁻ ions. The enrichment of Cu indicated by EDX is responsible for the observed cathodic activity of the Q-phase in the Q-phase/Al couple.     

Behaviour of concrete-filled steel tubular columns incorporating fly ash

The subject of this work is to investigate the effect of fly ash on the strength of concrete filled steel tubular columns from 28 to 365 days. A contrast study was carried out on concrete filled steel tubular columns incorporating 10–40 wt% fly ash, and for control Portland cement concrete filled steel tubular columns. The effect of pre-coating the inner surface of steel tubes with a thin layer of fly ash was also studied. Assessments of the concrete mixes were based on the compressive strength and the bond strength. The results show that a lower replacement with fly ash can improve both bond strength and compressive strength, while a higher replacement with fly ash requires a relatively longer time to achieve similar beneficial effects. Pre-coating the inner surface of steel tubes with a thin layer of fly ash can notably improve the bond strength. The microstructure of the interface between concrete and steel tube was also studied by using scanning electron microscopy analyzer.     

LAMMPS framework for dynamic bonding and an application modeling DNA

We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types. Bond formation can be controlled to limit the maximal functionality of a bead with respect to various bond types. Concomitant with the bond dynamics, angular and dihedral interactions are dynamically introduced between newly connected triplets and quartets of beads, where the interaction type is determined from the local pattern of bead and bond types. When breaking bonds, all angular and dihedral interactions involving broken bonds are removed. The framework allows chemical reactions to be modeled, and use it to simulate a simplistic, coarse-grained DNA model. The resulting DNA dynamics illustrates the power of the present framework.Program summaryProgram title: LAMMPS Framework for Directional Dynamic BondingCatalogue identifier: AEME_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEME_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: GNU General Public LicenceNo. of lines in distributed program, including test data, etc.: 2 243 491No. of bytes in distributed program, including test data, etc.: 771Distribution format: tar.gzProgramming language: C++Computer: Single and multiple core serversOperating system: Linux/Unix/WindowsHas the code been vectorized or parallelized?: Yes. The code has been parallelized by the use of MPI directives.RAM: 1 GbClassification: 16.11, 16.12Nature of problem: Simulating coarse-grain models capable of chemistry e.g. DNA hybridization dynamics.Solution method: Extending LAMMPS to handle dynamic bonding and directional bonds.Unusual features: Allows bonds to be created and broken while angular and dihedral interactions are kept consistent.Additional comments: The distribution file for this program is approximately 36 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead an html file giving details of how the program can be obtained is sent.Running time: Hours to days. The examples provided in the distribution take just seconds to run.     

High efficiency OLEDs based on anthracene derivatives: The impact of electron donating and withdrawing group on the performance of OLED

New well-defined bulky anthracene derivatives with side groups having electron donating or withdrawing properties 8a-d were synthesized. The compounds contain substituted anthracene as the central core attaching 2-(4-(2-pyridinyl)- phenyl)vinyl and 4-R-phenyl [R: H (a), OMe (b) and CF₃ (c), N(Ph)₂ (d)] groups at 9- and 10- positions. The impact of electron donating, withdrawing and neutral groups and their influence on the molecules photophysical, charge transfer (CT), triplet transfer (TT) and triplet–triplet annihilation (TTA) properties has been investigated. Based on the photophysical studies the most promising molecule (8d) has been selected and high efficiency fluorescent OLEDs with EQE at very low current efficiency reaching 7% were obtained. The value at low current density implies a Triplet Fusion (TF) contribution of 45%, very close to the maximum theoretical value of 50% when only the singlet decay channel is open to TTA, however we believe that in this case both TTA and TADF contribute to the triplet harvesting to yield high EQE values, and this mixed triplet harvesting arises through the heterogeneity of the films. At high current density a brightness of 20000 cd/m² was achieved and it is assigned partially to the material crystallisation.