Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

Fuzzy logic controller and cascade inverter for direct torque control of IM

In this paper, a five-level cascaded H-bridge multilevel inverters topology is applied on induction motor control known as direct torque control (DTC) strategy. More inverter states can be generated by a five-level inverter which improves voltage selection capability. This paper also introduces two different control methods to select the appropriate output voltage vector for reducing the torque and flux error to zero. The first is based on the conventional DTC scheme using a pair of hysteresis comparators and look up table to select the output voltage vector for controlling the torque and flux. The second is based on a new fuzzy logic controller using Sugeno as the inference method to select the output voltage vector by replacing the hysteresis comparators and lookup table in the conventional DTC, to which the results show more reduction in torque ripple and feasibility of smooth stator current. By using Matlab/Simulink, it is verified that using five-level inverter in DTC drive can reduce the torque ripple in comparison with conventional DTC, and further torque ripple reduction is obtained by applying fuzzy logic controller. The simulation results have also verified that using a fuzzy controller instead of a hysteresis controller has resulted in reduction in the flux ripples significantly as well as reduces the total harmonic distortion of the stator current to below 4 %.     

THE EFFECT OF PRECIPITATION PARAMETERS ON PREPARATION OF LITHIUM FLUORIDE (LIF) NANO-POWDER

Lithium fluoride powder (LiF) is a white powder with a density of 2.64 gr/cm³ and a melting point of 848°C. This powder has several applications such as flux, glaze, soldering, and aluminum melting process, but one of the most important uses of this powder is its application in dosimetry. The commercial powders currently used for this purpose have average sizes of 5 to 10 micrometers; the objective of this research is to produce LiF powder with nano-metric particle size. In this study, the reaction of LiOH + HF → LiF + H₂O has been selected from among several reactions that were able to produce LiF powder, and some precipitation parameters such as temperature, time, agitation type, and supersaturation degree have been controlled. The morphology, phase analysis, and particle size distribution of the resulting powders were analyzed by SEM, XRD, and LPSA. Finally, lithium fluoride nano-powder was synthesized at a temperature of 25°C, pH about 2-3, reaction time less than 1 s, and agitation by ultrasonic bath.     

HamleDT: Harmonized multi-language dependency treebank

We present HamleDT—a HArmonized Multi-LanguagE Dependency Treebank. HamleDT is a compilation of existing dependency treebanks (or dependency conversions of other treebanks), transformed so that they all conform to the same annotation style. In the present article, we provide a thorough investigation and discussion of a number of phenomena that are comparable across languages, though their annotation in treebanks often differs. We claim that transformation procedures can be designed to automatically identify most such phenomena and convert them to a unified annotation style. This unification is beneficial both to comparative corpus linguistics and to machine learning of syntactic parsing.     

Hydrodesulfurization of model diesel using Pt/Al2O3 catalysts prepared by supercritical deposition

Pt/Al₂O₃ catalysts with Pt loadings ranging from 0.5 to 11 wt.% were synthesized by supercritical carbon dioxide (scCO₂) deposition method. Transmission electron microscopy (TEM) images showed that the synthesized catalysts contained small Pt nanoparticles (1–4 nm in diameter) with a narrow size distribution, no observable agglomeration, and uniformly dispersed on the alumina support. The catalysts were found to be active for hydrodesulfurization of dibenzothiophene (DBT) dissolved in n-hexadecane (n-HD) without sulfiding the metal phase. The reaction proceeded only via the direct hydrogenolysis route in the temperature range 310–400 °C and at atmospheric pressure. The activity increased with increasing the metal loading. Increasing [H₂]₀/[DBT]₀ by either increasing [H₂]₀ or decreasing [DBT]₀, increased the DBT conversion. At a fixed weight hourly space velocity and feed concentration, conversion did not increase with increasing temperature beyond 330 °C. The presence of toluene inhibited the catalyst activity presumably due to competitive adsorption between DBT and toluene. Under the operating conditions, the reaction was far from equilibrium.     

Transforming Vulnerability Indexing for Saltwater Intrusion into Risk Indexing through a Fuzzy Catastrophe Scheme

Mapping vulnerability to Saltwater Intrusion (SWI) in coastal aquifers is studied in this paper using the GALDIT framework but with a novelty of transforming the concept of vulnerability indexing to risk indexing. GALDIT is the acronym of 6 data layers, which are put consensually together to invoke a sense of vulnerability to the intrusion of saltwater against aquifers with freshwater. It is a scoring system of prescribed rates to account for local variations; and prescribed weights to account for relative importance of each data layer but these suffer from subjectivity. Another novelty of the paper is to use fuzzy logic to learn rate values and catastrophe theory to learn weight values and these together are implemented as a scheme and hence Fuzzy-Catastrophe Scheme (FCS). The GALDIT data layers are divided into two groups of Passive Vulnerability Indices (PVI) and Active Vulnerability Indices (AVI), where their sum is Total Vulnerability Index (TVI) and equivalent to GALDIT. Two additional data layers (Pumping and Water table decline) are also introduced to serve as Risk Actuation Index (RAI). The product of TVI and RAI yields Risk Indices. The paper applies these new concepts to a study area, subject to groundwater decline and a possible saltwater intrusion problem. The results provide a proof-of-concept for PVI, AVI, RAI and RI by studying their correlation with groundwater quality samples using the fraction of saltwater (f_sea), Groundwater Quality Indices (GQI) and Piper diagram. Significant correlations between the appropriate values are found and these provide a new insight for the study area.

     

A cost-effective lexical acquisition process for large-scale thesaurus translation

Thesauri and controlled vocabularies facilitate access to digital collections by explicitly representing the underlying principles of organization. Translation of such resources into multiple languages is an important component for providing multilingual access. However, the specificity of vocabulary terms in most thesauri precludes fully-automatic translation using general-domain lexical resources. In this paper, we present an efficient process for leveraging human translations to construct domain-specific lexical resources. This process is illustrated on a thesaurus of 56,000 concepts used to catalog a large archive of oral histories. We elicited human translations on a small subset of concepts, induced a probabilistic phrase dictionary from these translations, and used the resulting resource to automatically translate the rest of the thesaurus. Two separate evaluations demonstrate the acceptability of the automatic translations and the cost-effectiveness of our approach.

A short note on the effect of sample size on the estimation error in Cp

Process capability indices such as C_p are used extensively in manufacturing industries to assess processes in order to decide about purchasing. In practice, the parameter for calculating C_p is rarely known and is frequently replaced with estimates from an in-control reference sample. This article explores the optimal sample size required to achieve a desired error of estimation using absolute percentage error of different C_p estimates. Moreover, some practical tools are created to allow practitioners to find sample size in different situations.     

维药资源库化合物结构检索系统的设计与实现

基于B/S模式,利用JSP Web开发技术,采用一种新的技术路线在维吾尔药资源化合物数据库上设计和实现了一个化合物结构检索系统.系统用C++编程实现了VF2算法,作为DLL提供给系统进行JNI调用,从而实现了化合物的结构检索.系统同时实现了匹配结构的二维和三维动态显示.测试结果表明,该系统运行安全可靠,完全可以应用于实际工作中.     

A theory of mode of action of azolylalkylquinolines as DNA binding agents using automated flexible ligand docking

Azolylalkylquinolines (AAQs) are a family of quinolines with varying degrees of cytotoxic activity (comparable or moderately superior to adriamycin in some cases) developed in the past decade in our group where their exact mode of action is still unclear. In this study the most probable DNA binding mode of AAQs was investigated employing a novel flexible ligand docking approach by using AutoDock 3.0. Forty-nine AAQs with known experimental inhibitory activity were docked onto d(CGCAAATTTGCG)(2), d(CGATCG)(2) and d(CGCG)(2) oligonucleotides retrieved from the Protein Data Bank (PDB IDs: 102D, 1D12 and 1D32, respectively) as the representatives of the three plausible models of interactions between chemotherapeutic agents and DNA (groove binding, groove binding plus intercalation and bisintercalation, respectively). Good correlation (r(2)=0.64) between calculated binding energies and experimental inhibitory activities was obtained using groove binding plus intercalation model for phenyl-azolylalkylquinoline (PAAQ) series. Our findings show that the most probable mode of action of PAAQs as DNA binding agents is via intercalation of quinolinic moiety between CG base pairs with linker chain and azole moiety binding to the minor groove.