Theoretical study of the surface energy and electronic structure of pyrite FeS2 (100) using a total-energy pseudopotential method, CASTEP

The geometric and electronic structures of FeS(2) (100) surface have been studied by a quantum-mechanical calculation using a total-energy pseudopotential code, CASTEP. The (100) surface is very stable and does not give any significant geometric relaxation. The electronic structure of FeS(2) (100) surface is characterized by the appearance of new native surface states in the bulk band gap, which correspond to antibonding mixed Fea-Ssp(3) states. These surface states play an important role as mediators of electron transfer on both anodic and cathodic sites in the incipient oxidation of pyrite. Moreover, the (100) surface has small band gaps and shows some metallic character. It is predicted that the rate of cathodic reductive reaction of O(2) in the incipient oxidation of pyrite is much faster than previously considered. The transport of electrons from the anodic sites to the cathodic sites on the (100) surface is faster and hole injection of anodic sites is not the rate-determining step. So we can deduce that the rate-determining step of incipient oxidation for pyrite consists of both electron transfer of pyrite/aqueous O(2) interface and the splitting of H(2)O.     

Isolation of a carbon nanohoop with M(o)bius topology

Carbon nanohoop,a class of constrained molecular architecture consisting of linked arene units,has attracted considerable interest from both experimental and th...     

Symplectic perturbation series methodology for non-conservative linear Hamiltonian system with damping

In this paper,the symplectic perturbation series methodology of the non-conservative linear Hamiltonian system is presented for the structural dynamic response ...     

Preparation of nano-hydroxyapatite/poly(<Emphasis Type="SmallCaps">l</Emphasis>-lactide) biocomposite microspheres

Nano-hydroxyapatite (HA)/poly(l-lactide) (PLLA) composite microspheres with relatively uniform size distribution were prepared by a solid-in-oil-in-water (s/o/w) emusion solvent evaporation method. The encapsulation of the HA nanopaticles in microshperes was significantly improved by grafting PLLA on the surface of the HA nanoparticles (p-HA) during emulsion process. This procedure gave a possibility to obtain p-HA/PLLA composite microspheres with uniform morphology and the encapsulated p-HA nanoparticle loading reached up to 40 wt% (33 wt% of pure HA) in the p-HA/PLLA composite microspheres. The microstructure of composite microspheres from core-shell to single phase changed with the variation of p-HA to PLLA ratios. p-HA/PLLA composite microspheres with the diameter range of 2–3 μm were obtained. The entrapment efficiency of p-HA in microspheres could high up to 90 wt% and that of HA was only 13 wt%. Surface and bulk characterizations of the composite microspheres were performed by measurements such as wide angle X-ray diffraction (WAXD), thermal gravimetric analysis (TGA), environmental scanning electron microscope (ESEM) and transmission electron microscopy (TEM).     

Enzymatic Synthesis of a Diastereomer of Neoabyssomicin Derivative Using the Diels-Alderase AbyU

Main observation and conclusion The enzyme AbyU catalyses a Diels-Alder (DA) reaction during abyssomicin C biosynthesis.In this study,AbyU is shown to convert t...     

Effect of long-period stacking ordered phase on thermal stability of refined grains in Mg-RE-based alloys

The refined grains in both as-cast Mg-10Y-1Zn-2Zr (WZ101?K, wt.%) and Mg-10Y-1Al (WA101, wt.%) alloys have been found to have superior thermal stability after solution treatment. Plate-shaped, but different polytypes of long-period stacking ordered (LPSO) phases distributed along grain boundaries are considered as the predominant inhibitors of grain growth. Based on the plate-shaped features of the LPSO phases, a modified Zener’s model is established and the predicted limiting grain sizes are in a good agreement with the experimental results. Therefore, this model has strong potential for designing advanced Mg-RE-based alloys with high strength and high creep resistance at high temperatures.     

Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study

The Young's modulus of graphene with various rectangular and circular vacancy defects is investigated by molecular dynamics simulation. By comparing with the results calculated from an effective spring model, it is demonstrated that the Young's modulus of graphene is largely correlated to the size of vacancy defects perpendicular to the stretching direction. And a linear reduction of Young's modulus with the increasing concentration of mono‐atomic‐vacancy defects (i.e., the slope of ?0.03) is also observed. The fracture behavior of graphene, including the fracture strength, crack initiation and propagation are then studied by the molecular dynamics simulation, the effective spring model, and the quantized fracture mechanics. The blunting effect of vacancy edges is demonstrated, and the characterized crack tip radius of 4.44 Å is observed.