Amorphous silicon hexaboride at high pressure

ABSTRACT

We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB₆) using a constant pressure first principles approach. a-SiB₆ is found to undergo a gradual phase transformation to a high-density amorphous phase (HDA) in which the average coordination number of both B and Si atoms is about 6. The HDA phase consists of differently coordinated motifs ranging from 4 to 8. B₁₂ icosahedra are found to persist during compression of a-SiB₆ and the structural modifications primarily occur around Si atoms and in the regions linking pentagonal pyramid-like configurations to each other. Upon pressure release, an amorphous structure, similar to the uncompressed one, is recovered, indicating a reversible amorphous-to-amorphous phase change in a-SiB_6. When the electronic structure is considered, the HDA phase is perceived to have a wider forbidden band gap than the uncompressed one.     

Biological assays and theoretical density functional theory calculations of Rh(I), Ir(III), and Ru(II) complexes of chiral phosphinite ligand

Four metal complexes, IL-OPPh₂-Ru-p-cymene (3) , IL-OPPh₂-Ru-benzene (4) , IL-OPPh₂-Ir-Cp* (5) , IL-OPPh₂-Rh-COD (6) , have been evaluated for in vitro antioxidant activity such as 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and reducing power activity. Maximum scavenging activity (71.43%) was obtained with IL-OPPh₂-Ru-p-cymene, whereas IL-OPPh₂-Rh-COD showed the highest reducing power ability. The complexes were also studied for their antimicrobial activity against three Gram-positive and three Gram-negative bacteria. In addition, DNA binding of the complexes was evaluated using calf thymus DNA. Both Ru(II) complexes exhibited good DNA-binding activity while the other complexes did not have any activity. Furthermore, ab initio quantum calculations of four complexes were also carried out using density functional theory to better understand their chemical behaviors.     

A stability preserved time-integration method for nonlinear advection–diffusion-reaction processes

Journal of Mathematical Chemistry - A new implicit-explicit local differential transform method (IELDTM) is derived here for time integration of the nonlinear (2?+?1)-dimensional...     

Characterisation of α-chitin extracted from a lichenised fungus species Xanthoria parietina

Lichens are symbiotic associations formed mainly by ascomycete fungi and green algae or cyanobacteria. The presence of chitin in the fungal cell wall has been revealed by previous studies. Considering the presence of fungi in the lichens, this work determines the presence of chitin in a cosmopolitan lichen species Xanthoria parietina. In this study, chitin was derived from a lichen species for the first time and its physicochemical properties were determined by Fourier transform infrared spectroscopy, thermogravimetric analysis, X-ray diffraction, scanning electron microscopy and elemental analysis. The dry weight chitin content of X. parietina was 4.23%, and this chitin was in the α-form. The crystalline index value of the lichen chitin was calculated as 70.1%. The chitin from X. parietina had a smooth surface.     

An ILP and simulation model to optimize search and rescue helicopter operations

Maritime search and rescue (SAR) operations, conducted for rendering aid to the victims in need of help at sea, play a crucial role in dropping the number of causalities. Therefore, it is of high importance to organize SAR operations properly. In this paper, we compose a hybrid methodology which combines optimization and simulation to allocate SAR helicopters. First, we build an integer linear programming (ILP) model to provide an effective deployment plan and use it as an input to a simulation model which includes constraints that the ILP model cannot tackle. Next, using a rule-based algorithm, we generate alternative solutions and seek better plans that exist in the vicinity of the ILP model solution. We perform our methodology on the historical incident data in the Aegean Sea region. Results show that the hybrid methodology we adopted leads to a more effective utilization of resources than the optimization model alone.     

Thermal design,analysis, and testing of the first Turkish 3U communication CubeSat in low earth orbit

Journal of Thermal Analysis and Calorimetry - TURKSAT-3USAT is the first Turkish communication 3U CubeSat designed and built by the students of the Space Systems Design and Test Laboratory and...     

The first use of [PdBr2(imidazolidin-2-ylidene)(pyridine)] catalysts in the direct C-H bond arylation of C2-substituted furan and thiophene

Research on Chemical Intermediates - N-Heterocyclic carbene (NHC)-linked PEPPSI-type palladium complexes have recently been used in the direct C-H bond arylation of heteroarenes. However, in most...     

Uniqueness and the maximum principle for quasilinear elliptic equations with quadratic growth conditions

In this paper, we show that the maximum principle holds for quasilinear elliptic equations with quadratic growth under general structure conditions.Two typical particular cases of our results are the following. On one hand, we prove that the equation (1) {ie77-01} where {ie77-02} and {ie77-03} satisfies the maximum principle for solutions in H ¹()L(), i.e., that two solutions u ₁, u ₂H¹() L() of (1) such that u ₁u₂ on , satisfy u ₁u₂ in . This implies in particular the uniqueness of the solution of (1) in H ₀ ¹ ()L().On the other hand, we prove that the equation (2) {ie77-04} where fH^–1() and g(u)>0, g(0)=0, satisfies the maximum principle for solutions uH¹() such that g(u)¦Du|{²L¹(). Again this implies the uniqueness of the solution of (2) in the class uH ₀ ¹ () with g(u)¦Du|{²L¹().In both cases, the method of proof consists in making a certain change of function u=(v) in equation (1) or (2), and in proving that the transformed equation, which is of the form (3) {ie77-05}satisfies a certain structure condition, which using ((v₁ -v ₂)⁺)ⁿ for some n>0 as a test function, allows us to prove the maximum principle.