Efficient GPU-based parallelization of solvation calculation for the blind docking problem

The Journal of Supercomputing - Molecular docking techniques are widely used in computational drug discovery. Most of these techniques simulate the way that a ligand interacts with a protein target...     

Study of the Electromagnetic Coupling in an Inductively Coupledplasma Torch at Atmospheric Pressure

This work is devoted to study the behaviour of an inductively coupled plasma torch using argon,hydrogen and oxygen at atmospheric pressure.Thermal plasmas are generally used to form highly reactive species and to transfer enthalpy.Precise characterisation of the plasma behaviour is thus relevant to evaluate chemical and thermal effects of the plasma.For equivalent configurations in terms of torch geometry and gas flows,a transition between two different coupling modes is identified affecting atomic species distribution and energy transmitted to a copper target.These two modes are affected by total electrical power input and oxygen and hydrogen flow rates,showing up hysteresis behaviour.Electrical current and frequency progress are analysed to highlight the transition between the two coupling modes.Optical spectroscopy is used to measure temperature profiles and radial atomic oxygen concentration profiles for different coupling modes.We observe that-depending on the coupling mode-temperature profile,atomic species distribution as well as the power transmission to a copper target are affected.     

First principles study of structural,electronic and optical properties of AgSbS2

In this work, we study the structural, electronic and optical properties of AgSbS₂, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap X→(LГ) for AF-IIb phase (semiconductor) and a negative band gap W→(ГX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14 eV have also been reported and discussed.     

Conduction electrons bound to magneto-donors and magneto-acceptors in GaAs/GaAlAs quantum wells

Interband photoluminescence from asymmetric modulation-doped GaAs---GaAlAs quantum wells in the presence of a magnetic field has been investigated. The free-carrier Landau level excitations as well as transitions between magneto-donor and free hole states have been observed. Experiments with tilted magnetic field provide strong evidence for the existence of conduction electrons bound to ionized magneto-acceptors, characterized by discrete energies above the conduction band Landau levels. The observations are compared with the theory.     

PtRu Colloid Nanoparticles for CO Oxidation in Microfabricated Reactors

The catalytic activity of PtRu colloid nanoparticles for CO oxidation is investigated in microfabricated reactors. The measured catalytic performance describes a volcano curve as a function of the Pt/Ru ratio. The apparent activation energies for the different alloy catalysts are between 21 and 117 kJ/mol, which agree well with literature. The size distribution of the colloid nanoparticles is determined from STM and TEM, from which an average size of the colloid nanoparticles of 2.2±0.5 nm is determined.     

Quality of water in hemodialysis centers in Baghdad,Iraq

Dialysis water quality is one of the important parameters all over the world because of its direct influence on the health of kidney patients. In Iraq, there are more than 20 dialysis centers; most of them contain identical units for the production of dialysis water. In this work, the quality of water used for dialysis in six dialysis centers located within Baghdad hospitals was evaluated. Samples of product water from each of the six dialysis centers were examined for total heterotrophic bacteria, endotoxin, and chemical contaminants. Endotoxin was measured on‐site using a portable instrument. Bacteriological and chemical examinations were done in the laboratory after collecting samples from each dialysis center. The results showed a fluctuation in the produced water quality that makes the produced water unaccepted when compared with international standards. Bacterial counts for 60% of the analyzed samples were above the action level (50 colony‐forming units[CFU]/mL), while five out of the six dialysis centers showed values higher than the maximum value (100 CFU/mL). Chemical analysis showed that the dialysis water quality suffers from elevated aluminum concentration for all dialysis centers. All hemodialysis centers need thorough monitoring and preventive maintenance to ensure good water quality. In addition, it is important to revise the design of the water treatment units according to the feed and product water quality.     

Photocatalytic hydrogen evolution over CuCrO2

We have been studying the technical feasibility of a photochemical H₂ evolution based on a dispersion of CuCrO₂ powder in aqueous electrolytes containing various reducing agents (S²⁻, and ). The title oxide combines a fair resistance to corrosion with an optimal band gap E_g of 1.32 eV. The intercalation of a small amount of oxygen should be accompanied by a partial oxidation of Cu⁺ into Cu²⁺ implying a p-type semiconductivity. The S²⁻ oxidation inhibits the photocorrosion and the H₂ evolution increases parallel to polysulfides formation. Most of H₂ is produced when p-CuCrO₂ is connected to n-Cu₂O formed in situ. H₂ liberation proceeds mostly on CuCrO₂ while the oxidation of S²⁻ takes place over Cu₂O surface and the hetero system Cu₂O/CuCrO₂ is optimized with respect to some physical parameters. The photoactivity is dependent on preparation conditions and lowering the synthesis temperature through nitrate route leads to an increase in specific surface area S_sp. The photoelectrochemical H₂ production is a multistep process where the rate determining step is the arrival of electrons at the interface because of their low mobility. Prolonged irradiation (>80 min) leads to a pronounced decrease of the photoactivity; the tendency toward saturation is due to the undesired back reduction of polysulfides in a closed system and to their strong absorption in the visible region (λ_max = 520 nm).     

On IEC 61850 communication networks in smart grids system: Methodology of implementation and performances analysis on an experimental platform

The increasing installation of distributed energy resources during the last years has led to a fundamental change in the power system structure. As a consequence, utility operators are faced with new challenges in grid planning and control. The consideration of smart grids show promising results in increasing the hosting capacity for distributed and renewable resources. Standardized automation, control, and communication systems are important keys to realize such intelligent methods. This paper focuses on a deployment methodology of IEC 61850 on an experimental platform for smart grid system. We were interested in evaluating the performance of the GOOSE communication. A standard-based communication approach for distributed energy resources is introduced and implemented. It uses the IEC 61850 interoperability approach as well as the GOOSE communication for distributed automation. The implementation methodology is provided to handle the hierarchical architecture of distributed control applications. In order to show the advantages of the proposed methodology, a combined analytical and experimental approach is demonstrated for evaluation of GOOSE communication performances.     

Equal Size Clusters to Reduce Congestion in Wireless Multimedia Sensor Networks

Wireless Multimedia Sensor Networks (WMSNs) are a particular instance of Wireless Sensor Networks that support the transmission of multimedia data such as video, image or sound. Those multimedia data should be delivered with a variety of predefined levels of Quality of Service swhich imposes the development of specific routing protocols. In this paper, we propose a new routing protocol based on clustering, that balances the number of nodes in clusters, called Equal Size Clusters to reduce Congestion in WMSNs. We seek to balance the number of members in each cluster in order to reduce intra-cluster congestion and reduce the number of congested cluster-heads. Therefore, we propose a novel metric called Maximum Cluster-heads Utilization Ratio (MCUR) that indicates the largest number of members assigned to a cluster-head to ensure a reliable transmission of multimedia data. Simulation results indicate that our proposed scheme outperforms other protocols proposed in the literature in terms of MCUR, number of cluster-heads and energy consumed.     

Contribution to the declination of the dependability requirements using a three-dimensional decomposition of complex systems

The declination of the dependability requirements of the complex systems is one of the most critical processes of systems conception as well as systems engineering. We consider that these dependability requirements must be globally considered at the complete system level if they are to be respected before being allocated on the components of the system. Our approach is based on a three-dimensional decomposition model of the system whose purpose is to describe the way in which the system operates in order to deduce its dysfunction that serves as a basic support for the declination of the dependability requirements. The proposed method is applied to a nitric acid cooling system before being introduced into a chemical reactor.