Stress analysis of elastomeric materials at large extensions using the finite element method

The finite element method is applied to stress and strain analyses around rigid spherical particles in elastomers at large extensions. The stress and strain distribution computed agree well with the classical theoretical ones at small strain. At large extension, however, the maximum stress concentration factor increases greatly and the maximum strain concentration factor decreases slightly as strain increases. These tendencies are increased more in carbon black-filled elastomers than in unfilled ones, which can be understood reasonably by considering both the geometric and material non-linearity. Reinforcement of elastomers with rigid spherical particles was also analysed through a numerical computation. The computed results agree with the Guth and Mooney equations at low volume fraction of fillers. In carbon black-filled elastomers, on the other hand, where the modulus is much higher than that given by the above equations, the computations give a good agreement with the experiments, considering the 20% increase in effective diameter of the filler.     

Thermal Transformation of Ring-Opened [2 2] C60 Dimer into a Wide-Bridged C120 Isomer. A Computational Evaluation of Fulvalene-Naphthalene Rearrangements

As a continuation of the studies on thermal transformation of the [2+2] C₆₀ dimer (1), the consequence of the pyracylene-rearrangement-like valence isomerization of the fulvalene partial structure at the bridge of the ring-opened product from 1, namely 2, was searched by dynamic reaction coordinate /AM1 semiempirical MO calculations. It is predicted that the fulvalene bridge of 2 rearranges into naphthalene partial structure by the concerted 'in-plane' mechanism to give a wide-bridged C₁₂₀ intermediate having twenty five-membered rings and two ten-membered rings (3). The computed energy of activation (145 kcal/mol) is 40 kcal/mol lower than those computed for pyracylene rearrangements. In contrast, the recently reported analogous rearrangement of indigo (13) to dibenzonaphthyridindione (14) is computed to occur by the stepwise 'sp³' mechanism.     

Theory and characteristics of novel variable reluctance 1X resolver

Although brushless resolvers have been used widely as angular position transducers, they are expensive due to their intricate construction, involving a rotary transformer to supply the exciting coils wound on the rotor poles with the current. It is shown theoretically in this paper that the resolver without rotary transformer or brushes can be realized by simple construction, which consists of the stator core with both 4-poles exciting windings and 2-poles output ones and the rotor core carrying no windings. In this resolver the rotor core has minimum gap at one side and a maximum gap at another side of the diameter. It is characterized by an outer surface form that makes the fluctuation part of gap permeance very in proportion to cos θ, where θ represents the angular position of a point in the air gap with respect to the origin on the rotor, the point of minimum air gap. The method determining the rotor form to embody the aforementioned gap permeance variation is also shown. It has been confirmed not only by simulation but also experiment that the 2-phase output voltages of a model designed based on the theory have sinusoidal waveforms with very small harmonic contents. Moreover, the rotor position detected by processing the output voltages through the conventional resolver/digital converter was within acceptable engineering accuracy.     

Robust parameter-estimation using the bootstrap method for the2-parameter Weibull distribution

This paper proposes bootstrap robust estimation methods for the Weibull parameters; it applies bootstrap estimators of order statistics to the parametric estimation procedure. Estimates of the Weibull parameters are equivalent to the estimates using the extreme value distribution. Therefore, the bootstrap estimators of order statistics for the parameters of the extreme value distribution are examined. Accuracy and robustness for outliers are examined by Monte Carlo experiments which indicate adequate efficiency of the proposed reliability estimators for data with some outliers     

Transdermal Absorption of Zidovudine from Ethanol-Isopropyl Myristate Mixed System and Influence of Probenecid on It in Rats

Transdermal absorption of zidovudine (AZT) from an ethanol-isopropyl myristate (IPM) mixed system was examined in rats. For comparison of bioavailability (BA) after topical applications, 0.25 ml of the ethanol/IPM system containing 40% ethanol and 60 mM AZT was applied as a standard formulation. Values of the area under the plasma concentration-time curves of AZT for 8 hr (AUC_0-8), as indices of BA, following application of various formulations were compared with that of the standard formulation. Then the influence of content of the drug and ethanol, and application volume of the system was evaluated. BA was effectively improved only when the total amount of ethanol applied on the skin was increased. On the other hand, simultaneous transdermal application of AZT and probenecid increased the AU_0-8, of AZT without necessitating the increase in ethanol content in the formulation. In addition, coadministered probenecid improved cerebrospinal fluid/plasma concentration ratio of AZT.     

Sensitivity of an anadically oxidized aluminium film on a surface acoustic wave sensor to humidity

The sensitivity, transient response and sensitivity mechanism of a surface acoustic wave humidity sensor using porous anodically oxidized aluminium (alumina) films as mechanical interfaces have been studied theoretically and experimentally. It is found that the sensitivity of alumina films of 1.0 μm thickness is -0.034 m/(s %RH) and is the same order as that of polyimide films. The transient response of alumina films to humidity is about one order faster than that of polyimide films. For the sensitivity mechanism, the phase-velocity change is attributed to the mechanical perturbation caused by the absorption of water molecules. The equivalent density change of alumina films between 0 and 100%RH is about 0.7%. In addition, the actual stiffness constants of alumina films are two orders less than those of bulk alumina.     

Identification of Tumor Suppressive Genes Regulated by miR-31-5p and miR-31-3p in Head and Neck Squamous Cell Carcinoma

We identified the microRNA (miRNA) expression signature of head and neck squamous cell carcinoma (HNSCC) tissues by RNA sequencing, in which 168 miRNAs were significantly upregulated, including both strands of the miR-31 duplex (miR-31-5p and miR-31-3p). The aims of this study were to identify networks of tumor suppressor genes regulated by miR-31-5p and miR-31-3p in HNSCC cells. Our functional assays showed that inhibition of miR-31-5p and miR-31-3p attenuated cancer cell malignant phenotypes (cell proliferation, migration, and invasion), suggesting that they had oncogenic potential in HNSCC cells. Our in silico analysis revealed 146 genes regulated by miR-31 in HNSCC cells. Among these targets, the low expression of seven genes (miR-31-5p targets: CACNB2 and IL34; miR-31-3p targets: CGNL1, CNTN3, GAS7, HOPX, and PBX1) was closely associated with poor prognosis in HNSCC. According to multivariate Cox regression analyses, the expression levels of five of those genes (CACNB2: p = 0.0189; IL34: p = 0.0425; CGNL1: p = 0.0014; CNTN3: p = 0.0304; and GAS7: p = 0.0412) were independent prognostic factors in patients with HNSCC. Our miRNA signature and miRNA-based approach will provide new insights into the molecular pathogenesis of HNSCC.     

Spherical Yttrium Aluminum Garnet Embedded in a Glass Matrix

Containerless processing was used to investigate the glass-forming behavior of Al₂O₃–Y₂O₃ glass. The amorphous bulk samples were obtained at compositions with 25–37.5 mol% yttria when the melt was cooled at a cooling rate of ∼250 K/s. Although small spherical particles (∼10 μm) with the same composition of the matrix were detected in the amorphous samples with 32.5–37.5 mol% yttria, the microfocus X-ray diffraction result indicated that the small spherical particles were crystalline Y₃Al₅O₁₂ garnet (YAG), rather than being amorphous. This observation suggested that small YAG particles could not grow larger after their nucleation, because of the high viscosity at high undercooling and the high cooling rate, which would graze the nose of the continuous cooling temperature diagram of YAG.     

Vapor phase hydroformylation of ethene over Co/SiO2 promoted by noble metals: dynamic in situ diffuse reflectance FT-IR study of surface species

An in situ diffuse reflectance FT-IR technique was employed to investigate the active surface species and the reaction mechanism of the oxygenate formation in the vapor phase hydroformylation of ethene on Co/SiO₂ promoted with various noble metals such as Ir, Rh, Pt, Re, Ru, and Pd. Co(A)/SiO₂ and Ir(CO)/SiO₂ which were derived from cobalt(II) acetate and Ir₄(CO)₁₂, respectively, were quite inactive in the reaction, and showed only quite small peaks of adsorbed CO under the conditions of 1.1 MPa of C₂H₄/CO/H₂ at 298 K. In contrast, Co(A)-Ir(CO)/SiO₂, which were very active in the reaction, exhibited strong absorption bands of linear and bridged CO species. At 423–463 K, propanal adsorbed on the catalyst and acyl species which is suggested as the intermediate for the formation of propanal were also observed on this catalyst. By exposing CO preadsorbed on this catalyst to C₂H₄/H₂ at 289 K and 0.1 MPa, the intensity of the linear CO band decreased, and the bands of propanal and acyl species emerged simultaneously, whereas that of the bridged CO band remained constant after the initial drop. These results suggested that the oxygenates are formed via the CO insertion into adsorbed ethyl species, and linear CO species plays a major role in the CO insertion on these noble metal-promoted cobalt catalysts.     

Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.