Atoms in Molecules, An Other Method For Analyzing Dibenzoylmethane

Proton transfer and hydrogen bonding are two aspects of the chemistry of hydrogen that respectively govern the behaviour and structure of many molecules, both simple and complex. All the theoretical enol and keto conformations of 1,3-diphenyl-1,3- propandion known as dibenzoylmethane (DBM), have been investigated by means of atoms in molecules (AIM) theory. It was found that the most stable conformers are those stabilized by hydrogen bridges.The aim of the present paper is a thorough conformational analysis of DBM (with special attention on chelated cis-enol conformers) in order to obtain detailed information on the geometrical parameters, relative stabilities and rotational motion of the phenyl groups. It is also important to estimate the barrier height for ptoton transfer and hydrogen bond strength, which are the main factors governing conformational stability.

Synthesis and Characterization of New Thermotropic Liquid Crystals Derived from 4-Hydroxybenzaldehyde

A homologous series of aromatic esters, 4-nalkanoyloxybenzylidene- 4--bromoanilines, nABBA, consisting of two 1,4-disubstituted phenyl cores and a Schiff base central linkage was synthesized. All the members can be differed by the number of carbon atoms at terminal alkanoyloxy chain (CnH2n-1COO-, n = 2, 6, 18). The molecular structure of nABBA was confirmed with infrared spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and electron-ionization mass (EI-MS) spectrometry. Mesomorphic properties were studied using differential scanning calorimetry and polarizing optical microscopy.

The Incorporation of In in GaAsN as a Means of N Fraction Calibration

InGaAsN and GaAsN epitaxial layers with similar nitrogen compositions in a sample were successfully grown on a GaAs (001) substrate by solid source molecular beam epitaxy. An electron cyclotron resonance nitrogen plasma source has been used to generate atomic nitrogen during the growth of the nitride layers. The indium composition changed from sample to sample to give compressive and tensile strained InGaAsN layers. Layer characteristics have been assessed by high-resolution x-ray diffraction to determine the relationship between the lattice constant of the GaAs1-yNy layer and the fraction x of In. The objective was to determine the In fraction x in an InxGa1-xAs1-yNy epitaxial layer which exactly cancels the strain present in a GaAs1-yNy epitaxial layer with the same nitrogen content when grown on a GaAs substrate.

U.S. Nuclear Regulatory CommissionTraining for Research and Training Reactor Inspectors

Currently, a large number of license activities (Early Site Permits, Combined Operating License, reactor certifications, etc.), are pending for review before the United States Nuclear Regulatory Commission (US NRC). Much of the senior staff at the NRC is now committed to these review and licensing actions. To address this additional workload, the NRC has recruited a large number of new Regulatory Staff for dealing with these and other regulatory actions such as the US Fleet of Research and Test Reactors (RTRs). These reactors pose unusual demands on Regulatory Staff since the US Fleet of RTRs, although few (32 Licensed RTRs as of 2010), they represent a broad range of reactor types, operations, and research and training aspects that nuclear reactor power plants (such as the 104 LWRs) do not pose. The NRC must inspect and regulate all these facilities. This paper addresses selected training topics and regulatory activities providedNRC Inspectors for RTRs.

Comparison Mechanical and Chemical Treatments on Properties of Low Yield Bagasse Pulp During Recycling

the effects of refining and alkaline chemicals on potential of recycling bleached chemical pulp of bagasse were investigated in this study. Recycling was done until three times. Handsheet properties such as, apparent density, light scattering coefficient, tear index, burst index, breaking length, and fold number according to TAPPI standard were measured. Water retention value also was used to considering the treatments during recycling. Refining enhanced the strength of recycled pulp by increasing fiber flexibility and swelling ability, whereas by applying chemical treatment didn't observe any improvement. The morphology of recycled fiber was considered with scanning electron microscopy (SEM).

Thermodynamic Study of Seed Oil Extraction by Organic Solvents

Thermodynamics characterization Sesame oil extraction by Acetone, Hexane and Benzene has been evaluated. The 120 hours experimental Data were described by a simple mathematical model. According to the simulation results and the essential criteria, Acetone is superior to other solvents but under certain conditions where oil extraction takes place Hexane is superior catalyst.

Removal of Basic Blue 3 from Aqueous Solution by Adsorption Onto Durio Ziberthinus

Durian husk (DH), a fruit waste, was studied for its ability to remove Basic blue 3 (BB3) from aqueous solutions. Batch kinetic studies were carried out to study the sorption characteristics under various experimental conditions. The optimum pH for the dye removal occurred in the pH range of 3-10. Sorption was found to be concentration and agitation dependent. The kinetics of dye sorption fitted a pseudo-second order rate expression. Both Langmuir and Freundlich models appeared to provide reasonable fittings for the sorption data of BB3 on durian husk. Maximum sorption capacity calculated from the Langmuir model is 49.50 mg g-1.

Effect of UV-Treatment on Properties of Biodegradable Film From Rice Starch

Photo-crosslinked rice starch-based biodegradable films were prepared by casting film-solution on leveled trays and ultra violet (UV) irradiation was applied for 10 minute. The effect of the content (3%, 6% and 9 wt. %)of photosensitiser (sodium benzoate) on mechanical properties, water vapor permeability (WVP) and structural properties of rice starch films were investigated. The tensile strength increased while elongation at break and water resistance properties of rice starch films decreased with addition and increasing content of photosensitiser. The % crystallinity of rice starch films were decreased when the content of photosensitiser increased and UV were applied. The results showed that the carboxylate group band of sodium benzoate was found in the FTIR spectrum of rice starch films and found that incorporation of 6% of photosensitiser into the films showed a higher absorption band of resulted films. This result pointed out the highest interaction between starch molecules was occurred.

Determination of Effective Variables on Arachidonic Acid Production by Mortierella alpina CBS 754.68in Solid-State Fermentation using Plackett-Burman Screening Design

In the present study, the oleaginous fungus Mortierella alpina CBS 754.68 was screened for arachidonic acidproduction using inexpensive agricultural by-products as substrate. Four oilcakes were analysed to choose the best substrate among them. Sunflower oilcake was the most effective substrate for ARA production followed by soybean, colza and olive oilcakes. In the next step, seven variables including substrate particle size, moisture content, time, temperature, yeast extract supply, glucose supply and glutamate supply were surveyed and effective variables for ARA production were determined using a Plackett-Burman screening design. Analysis results showed that time (12 days), substrate particle size (1-1.4 mm) and temperature (20ºC) were the most effective variables for the highest level of ARA production respectively.

Extraction in Two-Phase Systems and Some Properties of Laccase from Lentinus polychrous

Extraction of laccase produced by L. polychrous in an aqueous two-phase system, composed of polyethylene glycol and phosphate salt at pH 7.0 and 250C was investigated. The effect of PEG molecular weight, PEG concentration and phosphate concentration was determined. Laccase preferentially partitioned to the top phase. Good extraction of laccase to the top phase was observed with PEG 4000. The optimum system was found in the system containing 12% w/w PEG 4000 and 16% w/w phosphate salt with KE of 88.3, purification factor of 3.0-fold and 99.1% yield. Some properties of the enzyme such as thermal stability, effect of heavy metal ions and kinetic constants were also presented in this work. The thermal stability decreased sharply with high temperature above 60 0C. The enzyme was inhibited by Cd2+, Pb2+, Zn2+ and Cu2+. The Vmax and Km values of the enzyme were 74.70 μmol/min/ml and 9.066 mM respectively.

Chain Extender on Property Relationships of Polyurethane Derived from Soybean Oil

Polyurethane foams (PUF) has been prepared from vegetable; soybean based polyols. They were characterized into flexible and semi rigid polyurethane foam. This work is directed to production of flexible polyurethane foams by a process involving the reaction of mixture of 2,4- and 2,6-Toluene di Isocyanate isomers, with portion of to blends of soy polyols with petroleum polyol in the presence of other ingredients such as blowing agents, silicone surfactants and accelerating agents. Additon of chain extender improves the property then further decreases the properties on further addition of the same. The objective of this work was to study the effect of chain extender and role of phosphoric acid catalyst to the final properties and correlate the morphology image with mechanical properties of these foams.

Fabrication and Electrical Characterization of Al/BaxSr1-xTiO3/Pt/SiO2/Si Configuration for FeFET Applications

The ferroelectric behavior of barium strontium titanate (BST) in thin film form has been investigated in order to study the possibility of using BST for ferroelectric gate-field effect transistor (FeFET) for memory devices application. BST thin films have been fabricated as Al/BST/Pt/SiO2/Si-gate configuration. The variation of the dielectric constant (ε) and tan δ with frequency have been studied to ensure the dielectric quality of the material. The results show that at low frequencies, ε increases as the Ba content increases, whereas at high frequencies, it shows the opposite variation, which is attributed to the dipole dynamics. tan δ shows low values with a peak at the mid-frequency range. The ferroelectric behavior of the Al/BST/Pt/SiO2/Si has been investigated using C-V characteristics. The results show that the strength of the ferroelectric hysteresis loop increases as the Ba content increases; this is attributed to the grain size and dipole dynamics effect.

Development of a Simulator for Explaining Organic Chemical Reactions Based on Qualitative Process Theory

This paper discusses the development of a qualitative simulator (abbreviated QRiOM) for predicting the behaviour of organic chemical reactions. The simulation technique is based on the qualitative process theory (QPT) ontology. The modelling constructs of QPT embody notions of causality which can be used to explain the behaviour of a chemical system. The major theme of this work is that, in a qualitative simulation environment, students are able to articulate his/her knowledge through the inspection of explanations generated by software. The implementation languages are Java and Prolog. The software produces explanation in various forms that stresses on the causal theories in the chemical system which can be effectively used to support learning.

Optimization of Soy Epoxide Hydroxylation to Properties of Prepolymer Polyurethane

The epoxidation of soybean oil at temperature of 600C was provided the best result in terms of attaching the –OH functionality. Temperatures below and above 600C it is likely the attaching reaction did not proceed sufficiently fast. The considerable yield below 40%, implies the oil is not completely converted, it is not possible by conventional methods, because the epoxide decomposes at the temperature required. The objective of this work was the development of catalyst toward the conversion of epoxide and polyol with reaction temperature at 50,60, and 700C. The effect of different type of catalyst were studied, the effect of alcohols with different molecular configuration was determined which leads to selective addition of alcohols to the epoxide oils.

Scatter Analysis of Fatigue Life and Pore Size Data of Die-Cast AM60B Magnesium Alloy

Scatter behavior of fatigue life in die-cast AM60B alloy was investigated. For comparison, those in rolled AM60B alloy and die-cast A365-T5 aluminum alloy were also studied. Scatter behavior of pore size was also investigated to discuss dominant factors for fatigue life scatter in die-cast materials. Three-parameter Weibull function was suitable to explain the scatter behavior of both fatigue life and pore size. The scatter of fatigue life in die-cast AM60B alloy was almost comparable to that in die-cast A365-T5 alloy, while it was significantly large compared to that in the rolled AM60B alloy. Scatter behavior of pore size observed at fracture nucleation site on the fracture surface was comparable to that observed on the specimen cross-section and also to that of fatigue life. Therefore, the dominant factor for large scatter of fatigue life in die-cast alloys would be the large scatter of pore size. This speculation was confirmed by the fracture mechanics fatigue life prediction, where the pore observed at fatigue crack nucleation site was assumed as the pre-existing crack.

Fabrication and Characterization of Poly-Si Vertical Nanowire Thin Film Transistor

In this paper, we present a vertical nanowire thin film transistor with gate-all-around architecture, fabricated using CMOS compatible processes. A novel method of fabricating polysilicon vertical nanowires of diameter as small as 30 nm using wet-etch is presented. Both n-type and p-type vertical poly-silicon nanowire transistors exhibit superior electrical characteristics as compared to planar devices. On a poly-crystalline nanowire of 30 nm diameter, high Ion/Ioff ratio of 106, low drain-induced barrier lowering (DIBL) of 50 mV/V, and low sub-threshold slope SS~100mV/dec are demonstrated for a device with channel length of 100 nm.

Investigation on Metalosalen Complexes Binding to DNA using Ab Initio Calculations

Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF and DFT methods employing Lanl2DZ basis set. In this work structural, energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zero-point energy with freq calculation. The NICS(Nucleous Independent Chemical Shift) Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.

Gas Sensing Properties of SnO2 Thin Films Modified by Ag Nanoclusters Synthesized by SILD Method

The effect of SnO2 surface modification by Ag nanoclusters, synthesized by SILD method, on the operating characteristics of thin film gas sensors was studied and models for the promotional role of Ag additives were discussed. It was found that mentioned above approach can be used for improvement both the sensitivity and the rate of response of the SnO2-based gas sensors to CO and H2. At the same time, the presence of the Ag clusters on the surface of SnO2 depressed the sensor response to ozone.

Development of High Performance Clarification System for FBR Dissolver Liquor

A high performance clarification system has been discussed for advanced aqueous reprocessing of FBR spent fuel. Dissolver residue gives the cause of troubles on the plant operation of reprocessing. In this study, the new clarification system based on the hybrid of centrifuge and filtration was proposed to get the high separation ability of the component of whole insoluble sludge. The clarification tests of simulated solid species were carried out to evaluate the clarification performance using small-scale test apparatus of centrifuge and filter unit. The density effect of solid species on the collection efficiency was mainly evaluated in the centrifugal clarification test. In the filtration test using ceramic filter with pore size of 0.2μm, on the other hand, permeability and filtration rate were evaluated in addition to the filtration efficiency. As results, it was evaluated that the collection efficiency of solid species on the new clarification system was estimated as nearly 100%. In conclusion, the high clarification performance of dissolver liquor can be achieved by the hybrid of the centrifuge and filtration system.

Comparative Study on Production of Fructooligosaccharides by p. Simplicissimum Using Immobilized Cells and Conventional Reactor System

Fructooligosaccharides derived from microbial enzyme especially from fungal sources has been received particular attention due to its beneficial effects as prebiotics and mass production. However, fungal fermentation is always cumbersome due to its broth rheology problem that will eventually affect the production of FOS. This study investigated the efficiency of immobilized cell system using rotating fibrous bed bioreactor (RFBB) in producing fructooligosaccharides (FOS). A comparative picture with respect to conventional stirred tank bioreactor (CSTB) and RFBB has been presented. To demonstrate the effect of agitation intensity and aeration rate, a laboratory-scale bioreactor 2.5 L was operated in three phases (high, medium, low) for 48 hours. Agitation speed has a great influence on P. simplicissimum fermentation for FOS production, where the volumetric FOS productivity using RFBB is increased with almost 4 fold compared to the FOS productivity in CSTB that only 0.319 g/L/h. Rate of FOS production increased up to 1.2 fold when immobilized cells system was employed at aeration rate similar to the freely suspended cells at 2.0 vvm.