Extended Study of the Classification of Dopamine Receptor Agonists and Antagonists using a TFS-based Support Vector Machine

We previously investigated the classification and prediction of dopamine D1 receptor agonists and antagonists using a topological fragment spectra (TFS)-based support vector machine (SVM), in which the dataset contained noise compounds that had no D1 receptor activity. This work extended the dataset to seven activity classes (dopamine D1, D2, and auto-receptor agonists, and D1, D2, D3, and D4 antagonists) and increased the noise ratio to ten times that of active compounds. In total, this study used 16,008 compounds for training and 1,779 compounds for prediction. The TFS-based SVM gave good, stable results for both classification and prediction, even in the case that included ten times the noise data. The resulting model correctly predicted 97.6% of the prediction set of 1,779 compounds.     

Preparation of porous lanthanum phosphate with templates

Malonic acid, propionic acid, glycine, n-butylamine, and urea were added to the preparation of lanthanum phosphate from lanthanum nitrate and phosphoric acid solutions. All additives were taken into lanthanum phosphate particles. The additives that have a basic site were easy to contain in precipitates. The addition of templates improved the specific surface area of lanthanum phosphate. The amount of pore, with radius smaller than 4 nm, increased with the addition of templates. The remained additives had influence on the acidic properties of lanthanum phosphate.     

Application of diamond film to cold cathode fluorescent lamps for LCD backlighting

A cold cathode fluorescent lamp (CCFL) is a gas discharge light source widely used for liquid crystal display (LCD) backlighting. We proposed applying diamond as a new cathode material to reduce the power consumption of the CCFL. In this work, we show stable and low (less than 50% of metal) cathode-fall voltage for a glass discharge tube.     

A model of char capture by molten slag surface under high-temperature gasification conditions

A simple model was proposed for char capture by molten slag surface under high-temperature gasification conditions. In this model, char particles were pneumatically conveyed onto the molten slag surface. The char particles were assumed to be captured if they reach the molten slag surface, whereas they were repelled if they reach the part that is covered by the unreacted char particles. Thus the probability of char capture was given by the balance of char feed rate per unit surface area of the slag and the rate of char consumption by the gasification reaction.Experiments were carried out to evaluate the probability of char capture by molten slag surface at 1350 °C. A ceramic tube whose bottom was closed was vertically placed in an electric furnace. Mixture of coal ash and flux (limestone) was placed at the bottom of the reactor. The reactor was heated up to a temperature higher than the melting point of the mixture of coal ash and flux, thus slag was formed at the bottom. Char particles were conveyed by gas stream from the top of the reactor to the molten slag surface. If the char particles were not captured at the reactor bottom, they were immediately conveyed out of the reactor by the gas stream. CO was produced by gasification reaction in pure CO₂ or CO₂ diluted by N₂. The conversion of carbon to CO decreased with increasing char feed rate. The effect of char properties such as particle size, density, and gasification rate, on the conversion of carbon to CO was evaluated. The theoretical results agreed well with the experimental results.     

Importance sampling for stochastic systems under stationary noise having a specified power spectrum

We develop an importance sampling simulation scheme for estimating an extremely small probability of system failure with respect to a time-dependent stochastic system excited by stationary random noise having a specified power spectrum. First, we construct a system of random differential equations driven by a Wiener process, which can approximately give such a stationary random noise by the use of an extended version of the well-known Ornstein–Uhlenbeck process. Next, we suppose a stochastic response system driven by the constructed stationary random noise. Next, formulating the probability of system failure, we give an importance sampling scheme through the probability measure transformation based upon the Girsanov theorem, where multi design times are introduced to cope with stationary or almost stationary behavior of the system. Finally, we give numerical examples to demonstrate the efficiency of the proposed scheme.     

Mechanical Strength and Failure Characteristics of Cast Mg-9 pctAl-1 pctZn Alloys Produced by a Heated-Mold Continuous Casting Process: Tensile Properties

The mechanical properties and failure characteristics of a cast Mg alloy (AZ91: Mg-Al_8.9-Zn_0.6-Mn_0.2) produced by a heated-mold continuous casting process (HMC) are investigated. In a modification of the original HMC process, the cooling of the liquid alloy by direct water spray is carried out in an atmosphere of high-purity argon gas. The HMC-AZ91 alloy exhibits excellent mechanical properties (high strength and high ductility) that are about twice as high as those for the same alloy produced by conventional gravity casting. The increased material strength and ductility of the HMC sample are attributed to nanoscale and microscale microstructural characteristics. The fine grains and tiny spherical eutectic structures (e.g., Mg₁₇Al₁₂ and Al₆Mn) distributed randomly in the matrix of the HMC alloy result in resistance to dislocation movement, leading to high tensile strength. Basal slip on (0001) planes in the relatively organized crystal orientation of the HMC alloy, as well as grain boundary sliding through tiny spherical eutectic structures, results in high ductility. Details of the failure mechanism under static loading in the HMC alloy are also discussed using failure models.     

Meso-nozzle fabrication for refractory metals using thermal-property mismatch

There are many works focused on making meso-nozzle in metals or polymers for applications like bubble making or spraying. None of them reported successful achievement in fabricating deep holes in metals. A novel method to fabricate a meso-nozzle in metal is proposed in this paper. The method to make a suitable size holes uses refractory metal powders such as Mo and very fine glass fibers of 100 μm in diameter. It utilizes the mismatch in thermal properties between the powder and the fiber. Sintering at a temperature between their melting points causes glass to evaporate leaving a targeted shape of hole and densify the metal powder. Green compacts were prepared at various compressive loads and then subjected to sintering at temperatures below the melting points of the metal powder. The resulted hole exhibited straightness and a circular cross-section along the length. The inspection of the sintered part confirmed that the method is promising to fabricate deep meso-nozzles in metals.     

Interaction between peroxisome proliferator-activated receptor γ and its agonists: docking study of oximes having 5-benzyl-2,4-thiazolidinedione

The molecular modelling of oximes having 5-benzyl-2,4-thiazolidinedione moieties, agonists of the peroxisome proliferator-activated receptor γ (PPARγ), was performed with respect to their structures complexed with the ligand binding domain of PPARγ. For each ligand molecule, the 5-benzyl-2,4-thiazolidinedione head group was used as an anchor and the conformation of the rest of the molecule was searched for the most energetically favorable interaction with the receptor by systematic conformation search and manual modelling. Although both tail-up and tail-down configurations, which have been observed in the crystal structure of eicosapentaenoic acid when complexed with PPARδ, appeared among the lowest energy structures for most of the compounds, potent agonists were found to adopt a configuration similar to that of rosiglitazone when bound to PPARγ, according to the crystal structure. The structure–activity relationships were analyzed based on the receptor–ligand interaction. The alkyl group and the aromatic ring of the tail group of the ligands had hydrophobic interactions with the receptor, and these interactions were found to be essential for the strong activity.     

Damage-free machining of monocrystalline silicon carbide

Cutting tests of monocrystalline SiC, on the surface of which an amorphous layer was preformed by ion implantation, were performed. Ductile-mode machining was observed at a depth of cut smaller than 60 nm. At a depth of cut larger than 60 nm, cracks were observed on the work surface. However, transmission electron micrographs show that crack propagation was obstructed at the interface between the amorphous and crystalline layers even under brittle-mode machining, and no subsurface damage extended into the crystalline layer. The results suggest that the damage-free machining of monocrystalline SiC is possible by surface modification to an amorphous structure.     

Evaluation of risk and benefit in thermal effusivity sensor for monitoring lubrication process in pharmaceutical product manufacturing

In the process design of tablet manufacturing, understanding and control of the lubrication process is important from various viewpoints. A detailed analysis of thermal effusivity data in the lubrication process was conducted in this study. In addition, we evaluated the risk and benefit in the lubrication process by a detailed investigation. It was found that monitoring of thermal effusivity detected mainly the physical change of bulk density, which was changed by dispersal of the lubricant and the coating powder particle by the lubricant. The monitoring of thermal effusivity was almost the monitoring of bulk density, thermal effusivity could have a high correlation with tablet hardness. Moreover, as thermal effusivity sensor could detect not only the change of the conventional bulk density but also the fractional change of thermal conductivity and thermal capacity, two-phase progress of lubrication process could be revealed. However, each contribution of density, thermal conductivity, or heat capacity to thermal effusivity has the risk of fluctuation by formulation. After carefully considering the change factor with the risk to be changed by formulation, thermal effusivity sensor can be a useful tool for monitoring as process analytical technology, estimating tablet hardness and investigating the detailed mechanism of the lubrication process.