Search results for: Compound nucleus reaction model

Authors: Yong H. Chung, Eun J. Han, Seil Lee, Sun Y. Park, Eun H. Yoon, Eun J. Cho, Jang H. Lee, Young J. Chu, Jang H. Ha, Jongseo Chai, Yu S. Kim, Min Y. Lee, Hyeyoung Lee

Abstract:

Cross sections of As radionuclides in the interaction of natGe with 14-30 MeV protons have been deduced by off-line y-ray spectroscopy to find optimal reaction channels leading to radiotracers for positron emission tomography. The experimental results were compared with the previous results and those estimated by the compound nucleus reaction model.

Keywords: Compound nucleus reaction model, off-line g-ray spectroscopy, radionuclide.

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Authors: Sahila Chopra, Hemdeep, Arshdeep Kaur, Raj K. Gupta

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In recent times, we noticed an interesting and important role of non-coplanar degree-of-freedom (Φ = 00) in heavy ion reactions. Using the dynamical cluster-decay model (DCM) with Φ degree-of-freedom included, we have studied three compound systems 246Bk∗, 164Yb∗ and 105Ag∗. Here, within the DCM with pocket formula for nuclear proximity potential, we look for the effects of including compact, non-coplanar configurations (Φc = 00) on the non-compound nucleus (nCN) contribution in total fusion cross section σfus. For 246Bk∗, formed in 11B+235U and 14N+232Th reaction channels, the DCM with coplanar nuclei (Φc = 00) shows an nCN contribution for 11B+235U channel, but none for 14N+232Th channel, which on including Φ gives both reaction channels as pure compound nucleus decays. In the case of 164Yb∗, formed in 64Ni+100Mo, the small nCN effects for Φ=00 are reduced to almost zero for Φ = 00. Interestingly, however, 105Ag∗ for Φ = 00 shows a small nCN contribution, which gets strongly enhanced for Φ = 00, such that the characteristic property of PCN presents a change of behaviour, like that of a strongly fissioning superheavy element to a weakly fissioning nucleus; note that 105Ag∗ is a weakly fissioning nucleus and Psurv behaves like one for a weakly fissioning nucleus for both Φ = 00 and Φ = 00. Apparently, Φ is presenting itself like a good degree-of-freedom in the DCM.

Keywords: Dynamical cluster-decay model, fusion cross sections, non-compound nucleus effects, non-coplanarity.

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Authors: A. Amar, O. Hemeda

Abstract:

A study of the structure of the nucleus with the analogy by solid-state physics has been developed. We have used binding energy to calculate R (a parameter that is proportional to the radius of the nucleus) for deuteron, alpha, and ⁸Be. The calculated parameter r calculated from solid state physics produces a probe for calculation the nuclear radii. ⁸Be has special attention as it is radioactive nucleus and the latest nucleus to be calculated from crystalline model approach. The distribution of nucleons inside the nucleus is taken to be tetrahedral for ¹⁶O. The model has failed to expect the radius of ⁹Be which is an impression about the modification should be done on the model at near future. A comparison between our calculations and those from literature has been made, and a good agreement has been obtained.

Keywords: The structure of the nucleus, binding energy, crystalline model approach, nuclear radii, tetrahedral for 16O.

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Authors: Shyh-Ming Chern, Hung-Chi Tu

Abstract:

One way to utilize biomass is to thermochemically convert it into gases and chemicals. For conversion of biomass, glucose is a particularly popular model compound for cellulose, or more generally for biomass. The present study takes a different approach by employing lactic acid as the model compound for cellulose. Since lactic acid and glucose have identical elemental composition, they are expected to produce similar results as they go through the conversion process. In the current study, lactic acid was thermochemically converted to assess its reactivity and reaction mechanism in subcritical and supercritical water, by using a 16-ml autoclave reactor. The major operating parameters investigated include: The reaction temperature, from 673 to 873 K, the reaction pressure, 10 and 25 MPa, the dosage of oxidizing agent, 0 and 0.5 chemical oxygen demand, and the concentration of lactic acid in the feed, 0.5 and 1.0 M. Gaseous products from the conversion were generally found to be comparable to those derived from the conversion of glucose.

Keywords: Lactic acid, subcritical water, supercritical water, thermochemical conversion.

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Authors: Mehdi Kheradmand, Mehdi Azhdary Moghaddam, Abdolreza Zahiri, Khalil Ghorbani

Abstract:

This research compares results of major methods of determining the flow discharge using experimental relationships with results from the M5 decision tree model in meandering compound sections in several laboratory channels. It was found that the M5 decision tree model enjoyed greater accuracy of statistical parameters compared to methods to the said methods. This suggested that the M5 decision tree model has highly improved the calculated accuracy of the flow discharge in meandering compound channels.

Keywords: Stage-discharge relationship, M5 decision tree model, compound section, meandering compound channel.

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Authors: Santhosh K. S. Annayappa, Nupur Pruthi

Abstract:

The region of dentate nucleus is a common site for various pathologies like hematomas, tumours, etc. We aimed to study in detail the relationship of this region with the vermis, especially the pyramid using microscopic fibre dissection technique. To achieve this aim, 20 cerebellar hemispheres were studied from the 11 cerebellums. Dissection was performed using wooden spatulas and micro dissectors under a microscope following Klingler’s preservation technique. The relationship between the pyramid of vermis and the dentate nucleus was studied in detail. A similar relationship was studied on the MRI of randomly selected trigeminal neuralgia patients and correlated with anatomical findings. Results show the mean distance of the lateral margin of the dentate nucleus from the midline on anatomic specimens was 21.4 ± 1.8 mm (19-25 mm) and 23.4 ± 3.4 mm (15-29 mm) on right and left side, respectively. Similar measurements made on the MRI were 22.97 ± 2.0 mm (20.03-26.15 mm) on the right side and 23.98 ± 2.1 mm (21.47-27.67 mm) on the left side. The amount of white matter dissection required to reach the dentate nucleus at the pyramidal attachment area was 7.3 ± 1.0 mm (6-9 mm) on the right side and 6.8 ± 1.4 mm (5-10 mm) on the left side. It was concluded that the pyramid of vermis has a constant relationship with the dentate nucleus and can be used as an excellent landmark during surgery to localise the dentate nucleus on the suboccipital surface.

Keywords: Fiber dissection, micro neurosurgery, dentate nucleus of cerebellum, pyramid of vermis.

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Authors: Mohamed Gar Alalm, Ahmed Tawfik

Abstract:

In this study, photocatalytic degradation of phenol by  titanium dioxide (TiO2) in aqueous solution was evaluated. The UV  energy of solar light was utilized by compound parabolic collectors  (CPCs) technology. The effect of irradiation time, initial pH, and  dosage of TiO2 were investigated. Aromatic intermediates (catechol,  benzoquinone, and hydroquinone) were quantified during the reaction  to study the pathways of the oxidation process. 94.5% degradation  efficiency of phenol was achieved after 150 minutes of irradiation  when the initial concentration was 100 mg/L. The dosage of TiO2  significantly affected the degradation efficiency of phenol. The  observed optimum pH for the reaction was 5.2. Phenol photocatalytic  degradation fitted to the pseudo-first order kinetic according to  Langmuir–Hinshelwood model.

 

Keywords: Compound parabolic collectors, phenol, photocatalytic, titanium dioxide.

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Authors: Pavlo Selyshchev, Samuel Akintunde

Abstract:

A theoretical approach to consider formation of chemical compound layer at the interface between initial substances A and B due to the interfacial interaction and diffusion is developed. It is considered situation when speed of interfacial interaction is large enough and diffusion of A-atoms through AB-layer is much more then diffusion of B-atoms. Atoms from A-layer diffuse toward B-atoms and form AB-atoms on the surface of B-layer. B-atoms are assumed to be immobile. The growth kinetics of the AB-layer is described by two differential equations with non-linear coupling, producing a good fit to the experimental data. It is shown that growth of the thickness of the AB-layer determines by dependence of chemical reaction rate on reactants concentration. In special case the thickness of the AB-layer can grow linearly or parabolically depending on that which of processes (interaction or the diffusion) controls the growth. The thickness of AB-layer as function of time is obtained. The moment of time (transition point) at which the linear growth are changed by parabolic is found.

Keywords: Phase formation, Binary systems, Interfacial Reaction, Diffusion, Compound layers, Growth kinetics.

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Authors: U. Chattaraj, K. Dhusiya, M. Raviteja

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Perception reaction time of drivers is an outcome of human thought process, which is vague and approximate in nature and also varies from driver to driver. So, in this study a fuzzy logic based model for prediction of the same has been presented, which seems suitable. The control factors, like, age, experience, intensity of driving of the driver, speed of the vehicle and distance of stimulus have been considered as premise variables in the model, in which the perception reaction time is the consequence variable. Results show that the model is able to explain the impacts of the control factors on perception reaction time properly.

Keywords: Driver, fuzzy logic, perception reaction time, premise variable.

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Authors: Ude N. Callistus, Amulu F. Ndidi, Onukwuli D. Okechukwu, Amulu E. Patrick

Abstract:

Power law approximation was used in this study to evaluate the reaction orders of calcium oxide, CaO catalyzed transesterification of refined cottonseed oil and methanol. The kinetics study was carried out at temperatures of 45, 55 and 65 ^oC. The kinetic parameters such as reaction order 2.02 and rate constant 2.8 hr^-1g^-1cat, obtained at the temperature of 65 ^oC best fitted the kinetic model. The activation energy, Ea obtained was 127.744 KJ/mol. The results indicate that the transesterification reaction of the refined cottonseed oil using calcium oxide catalyst is approximately second order reaction.

Keywords: Refined cottonseed oil, transesterification, CaO, heterogeneous catalysts, kinetic model.

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Authors: M. B. Shuai, S. Xiao, Q. S. Li, M. F. Chu, X. F. Yang

Abstract:

Ambient hydrolysis products in moist air and hydrolysis kinetics in argon with humidity of RH1.5% for polycrystalline LiH powders and sintered bulks were investigated by X-ray diffraction, Raman spectroscopy and gravimetry. The results showed that the hydrolysis products made up a layered structure of LiOH•H2O/LiOH/Li2O from surface of the sample to inside. In low humid argon atmosphere, the primary hydrolysis product was Li2O rather than LiOH. The hydrolysis kinetic curves of LiH bulks present a paralinear shape, which could be explained by the “Layer Diffusion Control" model. While a three-stage hydrolysis kinetic profile was observed for LiH powders under the same experimental conditions. The first two sections were similar to that of the bulk samples, and the third section also presents a linear reaction kinetics but with a smaller reaction rate compared to the second section because of a larger exothermic effect for the hydrolysis reaction of LiH powder.

Keywords: Hydrolysis, lithium compound, polycrystallinelithium hydride

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Authors: A. Amar, N. Burtebayev, Zh. K. Kerimkulov, M. K. Baktybayev, J. T. Burtebayeva, A. K. Morzabayev, S. K. Sakhiev, N. Saduyev, S. B. Sakuta

Abstract:

Elastic and inelastic scattering of α-particles by ⁹Be nuclei at different incident energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by ⁹Be at different energies have been obtained. Coupled Reaction Channel (CRC) of elastic scattering, inelastic scattering and transfer reaction has been calculated using Fresco Code. The effect of involving CRC calculations on the analysis of differential cross section has been studied. The transfer reaction of (⁵He) in the reaction ⁹Be(α,⁹Be)α has been studied. The spectroscopic factor of ⁹Be≡α+⁵He has been extracted.

Keywords: Elastic scattering of α-particles, Optical model parameters, Coupled Reaction Channel, the transfer reaction of (5He), the spectroscopic factor of 9Be≡α+5He.

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Authors: Mehdi Kheradmand, Mehdi Azhdary Moghaddam, Abdolreza Zahiri, Khalil Ghorbani

Abstract:

In modeling phenomena, the presence of local conditions may cause the use of a general relation not to produce good results and thus fail to demonstrate local changes. If possible, identifying homogenous limits and providing simple linear relations for each of these limits will increase the accuracy of models. Accordingly, the models are divided into simpler and smaller problems to solve complicated problems, and the obtained answers will be combined. This simple idea can be applied to decision tree models. For this aim, the input data values are divided into several sub-intervals or sub-regions, and an appropriate model is extracted for an appropriate model or equation. This research proposes the M5 decision tree method as a solution to accurately compute the flow discharge in meandering compound channels.

Keywords: Stage-discharge relationship, decision tree, M5 decision tree model, meandering compound channels.

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Authors: A. Zahiri, A. A. Dehghani

Abstract:

Although many researchers have studied the flow hydraulics in compound channels, there are still many complicated problems in determination of their flow rating curves. Many different methods have been presented for these channels but extending them for all types of compound channels with different geometrical and hydraulic conditions is certainly difficult. In this study, by aid of nearly 400 laboratory and field data sets of geometry and flow rating curves from 30 different straight compound sections and using artificial neural networks (ANNs), flow discharge in compound channels was estimated. 13 dimensionless input variables including relative depth, relative roughness, relative width, aspect ratio, bed slope, main channel side slopes, flood plains side slopes and berm inclination and one output variable (flow discharge), have been used in ANNs. Comparison of ANNs model and traditional method (divided channel method-DCM) shows high accuracy of ANNs model results. The results of Sensitivity analysis showed that the relative depth with 47.6 percent contribution, is the most effective input parameter for flow discharge prediction. Relative width and relative roughness have 19.3 and 12.2 percent of importance, respectively. On the other hand, shape parameter, main channel and flood plains side slopes with 2.1, 3.8 and 3.8 percent of contribution, have the least importance.

Keywords: ANN model, compound channels, divided channel method (DCM), flow rating curve

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Authors: Salah Aljbour, Hiroshi Yamada, Tomohiko Tagawa

Abstract:

A microchannel with two inlets and two outlets was tested as a potential reactor to carry out two-phase catalytic phase transfer reaction with phase separation at the exit of the microchannel. The catalytic phase transfer reaction between benzyl chloride and sodium sulfide was chosen as a model reaction. The effect of operational time on the conversion was studied. By utilizing a multiphase parallel flow inside the microchannel reactor with the aid of a guideline structure, the catalytic phase reaction followed by phase separation could be ensured. The organic phase could be separated completely from one exit and part of the aqueous phase was separated purely and could be reused with slightly affecting the catalytic phase transfer reaction.

Keywords: Green engineering, microchannel reactor, multiphase reaction, process intensification.

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Authors: Harcharan Singh Ranu

Abstract:

Intradiscal and intervertebral pressure transducers were developed. They were used to map the pressures in the nucleus and within the annulus of the human spinal segments. Their stressrelaxation were recorded over a period of time for nucleus pressure, applied load, and peripherial strain against time. The results show that for normal discs, pressures in the nucleus are viscoelastic in nature with the applied compressive load. Mechanical strains which develop around the periphery of the vertebral body are also viscoelastic with the applied compressive load. Applied compressive load against time also shows viscoelastic behavior. However, annulus does not respond viscoelastically with the applied load. It showed a linear response to compressive loading.

Keywords: Intradiscal pressure transducer (IDPT), intervertebral pressure transducer (IVPT), mechanical strains of vertebral bone, viscoelasticity of human spinal disc.

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Authors: Shyh-Ming Chern, H. Y. Cheng

Abstract:

Biomass is renewable and sustainable. As an energy source, it will not release extra carbon dioxide into the atmosphere. Hence, tremendous efforts have been made to develop technologies capable of transforming biomass into suitable forms of bio-fuel. One of the viable technologies is gasifying biomass in supercritical water (SCW), a green medium for reactions. While previous studies overwhelmingly selected glucose as a model compound for biomass, the present study adopted fructose for the sake of comparison. The gasification of fructose in SCW was investigated experimentally to evaluate the applicability of supercritical water processes to biomass gasification. Experiments were conducted with an autoclave reactor. Gaseous product mainly consists of H₂, CO, CO₂, CH₄ and C₂H₆. The effect of two major operating parameters, the reaction temperature (673-873 K) and the dosage of oxidizing agent (0-0.5 stoichiometric oxygen), on the product gas composition, yield and heating value was also examined, with the reaction pressure fixed at 25 MPa.

Keywords: Biomass, Fructose, Gasification, Supercritical water.

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Authors: R. Andreola, O. A. A. Santos, L. M. M, Jorge

Abstract:

An industrial system for the production of white liquor of a paper industry, Klabin Paraná Papéis, formed by ten reactors was modeled, simulated, and analyzed. The developed model considered possible water losses by evaporation and reaction, in addition to variations in volumetric flow of lime mud across the reactors due to composition variations. The model predictions agreed well with the process measurements at the plant and the results showed that the slaking reaction is nearly complete at the third causticizing reactor, while causticizing ends by the seventh reactor. Water loss due to slaking reaction and evaporation occurs more pronouncedly in the slaking reaction than in the final causticizing reactors; nevertheless, the lime mud flow remains nearly constant across the reactors.

Keywords: Causticizing, lime, prediction, process.

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Authors: Arafa A. Alholaisi, Jamal H. Madani, M. A. Alvi

Abstract:

The radial form of nuclear matter distribution, charge and the shape of nuclei are essential properties of nuclei, and hence, are of great attention for several areas of research in nuclear physics. More than last three decades have witnessed a range of experimental means employing leptonic probes (such as muons, electrons etc.) for exploring nuclear charge distributions, whereas the hadronic probes (for example alpha particles, protons, etc.) have been used to investigate the nuclear matter distributions. In this paper, p-^9,11Li elastic scattering differential cross sections in the energy range  to  MeV have been studied by means of Coulomb modified Glauber scattering formalism. By applying the semi-phenomenological Bhagwat-Gambhir-Patil [BGP] nuclear density for loosely bound neutron rich ¹¹Li nucleus, the estimated matter radius is found to be 3.446 fm which is quite large as compared to so known experimental value 3.12 fm. The results of microscopic optical model based calculation by applying Bethe-Brueckner–Hartree–Fock formalism (BHF) have also been compared. It should be noted that in most of phenomenological density model used to reproduce the p-¹¹Li differential elastic scattering cross sections data, the calculated matter radius lies between 2.964 and 3.55 fm. The calculated results with phenomenological BGP model density and with nucleon density calculated in the relativistic mean-field (RMF) reproduces p-⁹Li and p-¹¹Li experimental data quite nicely as compared to Gaussian- Gaussian or Gaussian-Oscillator densities at all energies under consideration. In the approach described here, no free/adjustable parameter has been employed to reproduce the elastic scattering data as against the well-known optical model based studies that involve at least four to six adjustable parameters to match the experimental data. Calculated reaction cross sections σ_R for p-¹¹Li at these energies are quite large as compared to estimated values reported by earlier works though so far no experimental studies have been performed to measure it.

Keywords: Bhagwat-Gambhir-Patil density, coulomb modified Glauber model, halo nucleus, optical limit approximation.

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Authors: Mahsa Ja’fari, Mohammad R. Khosravi-Nikou, Mohsen Motavassel

Abstract:

A comprehensive development towards the production of ultra-clean fuels as a feed stoke is getting to raise due to the increasing use of diesel fuels and global air pollution. Production of environmental-friendly fuels can be achievable by some limited single methods and most integrated ones. Oxidative desulfurization (ODS) presents vast ranges of technologies possessing suitable characteristics with regard to the Fenton process. Using toluene as a model fuel feed with dibenzothiophene (DBT) as a sulfur compound under various operating conditions is the attempt of this study. The results showed that this oxidative process followed a pseudo-first order kinetics. Removal efficiency of 77.43% is attained under reaction time of 40 minutes with (Fe⁺²/H₂O₂) molar ratio of 0.05 in acidic pH environment. In this research, temperature of 50 °C represented the most influential role in proceeding the reaction.

Keywords: Design of experiment, dibenzothiophene, optimization, oxidative desulfurization.

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Authors: Sharif E. Guseynov, Jekaterina V. Aleksejeva, Janis S. Rimshans

Abstract:

A filtering problem of almost incompressible liquid chemical compound in the porous inhomogeneous 3D domain is studied. In this work general approaches to the solution of twodimensional filtering problems in ananisotropic, inhomogeneous and multilayered medium are developed, and on the basis of the obtained results mathematical models are constructed (according to Ollendorff method) for studying the certain engineering and technical problem of filtering the almost incompressible liquid chemical compound in the porous inhomogeneous 3D domain. For some of the formulated mathematical problems with additional requirements for the structure of the porous inhomogeneous medium, namely, its isotropy, spatial periodicity of its permeability coefficient, solution algorithms are proposed. Continuation of the current work titled ”On one mathematical model for filtration of weakly compressible chemical compound in the porous heterogeneous 3D medium. Part II: Determination of the reference directions of anisotropy and permeabilities on these directions” will be prepared in the shortest terms by the authors.

Keywords: Porous media, filtering, permeability, elliptic PDE.

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Authors: Asfaw Gezae Daful

Abstract:

In the present study, two distinctly different approaches are followed for modeling of reactive distillation column, the equilibrium stage model and the nonequilibrium stage model. These models are simulated with a computer code developed in the present study using MATLAB programming. In the equilibrium stage models, the vapor and liquid phases are assumed to be in equilibrium and allowance is made for finite reaction rates, where as in the nonequilibrium stage models simultaneous mass transfer and reaction rates are considered. These simulated model results are validated from the experimental data reported in the literature. The simulated results of equilibrium and nonequilibrium models are compared for concentration, temperature and reaction rate profiles in a reactive distillation column for Methyl Tert Butyle Ether (MTBE) production. Both the models show similar trend for the concentration, temperature and reaction rate profiles but the nonequilibrium model predictions are higher and closer to the experimental values reported in the literature.

Keywords: Reactive Distillation, Equilibrium model, Nonequilibrium model, Methyl Tert-Butyl Ether

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Authors: Mehdi Kheradmand, Mehdi Azhdary Moghaddam, Abdolreza Zahiri, Mohadeseh Kheradmand

Abstract:

Determining the flow discharge in meandering channels with a compound cross section is associated with problems due to the complex hydraulic structure of the flow in the meander belt, which can be attributed to different and ever-changing geometric shapes of the meander. This research paper intends to study the accuracy of several one-dimensional experimental methods in determining the flow discharge. To this end, the results of laboratory data related to four meandering compound channels have been used, and the accuracy of three important methods to determine the flow discharge have been checked in these channels.

Keywords: Flow discharge determination, meandering compound channel, compound section, meandering rivers.

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Authors: A. Amar

Abstract:

Analysis of the elastic scattering of protons on ¹⁰B nuclei has been done in the framework of the optical model and single folding model at the beam energies up to 17 MeV. We could enhance the optical potential parameters using Esis88 Code, as well as SPI GENOA Code. Linear relationship between volume real potential (V₀) and proton energy (E_p) has been obtained. Also, surface imaginary potential W_D is proportional to the proton energy (E_p) in the range 0.400 and 17 MeV. The radiative reaction ¹⁰B(p,γ)¹¹C has been analyzed using potential model. A comparison between ¹⁰B(p,γ)¹¹C and ⁶Li(p,γ)⁷Be has been made. Good agreement has been found between theoretical and experimental results in the whole range of energy. The radiative resonance reaction ⁷Li(p,γ)⁸Be has been studied.

Keywords: Elastic scattering of protons on 10B nuclei, optical potential parameters, potential model, radiative reaction.

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Authors: J. Geiser, R. Röhle

Abstract:

In this paper we present discretization and decomposition methods for a multi-component transport model of a chemical vapor deposition (CVD) process. CVD processes are used to manufacture deposition layers or bulk materials. In our transport model we simulate the deposition of thin layers. The microscopic model is based on the heavy particles, which are derived by approximately solving a linearized multicomponent Boltzmann equation. For the drift-process of the particles we propose diffusionreaction equations as well as for the effects of heat conduction. We concentrate on solving the diffusion-reaction equation with analytical and numerical methods. For the chemical processes, modelled with reaction equations, we propose decomposition methods and decouple the multi-component models to simpler systems of differential equations. In the numerical experiments we present the computational results of our proposed models.

Keywords: Chemical reactions, chemical vapor deposition, convection-diffusion-reaction equations, decomposition methods, multi-component transport.

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Authors: Paola Lecca, Lorenzo Dematte

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Reactiondiffusion systems are mathematical models that describe how the concentration of one or more substances distributed in space changes under the influence of local chemical reactions in which the substances are converted into each other, and diffusion which causes the substances to spread out in space. The classical representation of a reaction-diffusion system is given by semi-linear parabolic partial differential equations, whose general form is ÔêétX(x, t) = DΔX(x, t), where X(x, t) is the state vector, D is the matrix of the diffusion coefficients and Δ is the Laplace operator. If the solute move in an homogeneous system in thermal equilibrium, the diffusion coefficients are constants that do not depend on the local concentration of solvent and of solutes and on local temperature of the medium. In this paper a new stochastic reaction-diffusion model in which the diffusion coefficients are function of the local concentration, viscosity and frictional forces of solvent and solute is presented. Such a model provides a more realistic description of the molecular kinetics in non-homogenoeus and highly structured media as the intra- and inter-cellular spaces. The movement of a molecule A from a region i to a region j of the space is described as a first order reaction Ai k- → Aj , where the rate constant k depends on the diffusion coefficient. Representing the diffusional motion as a chemical reaction allows to assimilate a reaction-diffusion system to a pure reaction system and to simulate it with Gillespie-inspired stochastic simulation algorithms. The stochastic time evolution of the system is given by the occurrence of diffusion events and chemical reaction events. At each time step an event (reaction or diffusion) is selected from a probability distribution of waiting times determined by the specific speed of reaction and diffusion events. Redi is the software tool, developed to implement the model of reaction-diffusion kinetics and dynamics. It is a free software, that can be downloaded from http://www.cosbi.eu. To demonstrate the validity of the new reaction-diffusion model, the simulation results of the chaperone-assisted protein folding in cytoplasm obtained with Redi are reported. This case study is redrawing the attention of the scientific community due to current interests on protein aggregation as a potential cause for neurodegenerative diseases.

Keywords: Reaction-diffusion systems, Fick's law, stochastic simulation algorithm.

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Authors: Angela Ralli, Eleni Galiotou

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In this paper we describe the recognition process of Greek compound words using the PC-KIMMO software. We try to show certain limitations of the system with respect to the principles of compound formation in Greek. Moreover, we discuss the computational processing of phenomena such as stress and syllabification which are indispensable for the analysis of such constructions and we try to propose linguistically-acceptable solutions within the particular system.

Keywords: Morpho-phonological parsing, compound words, two-level morphology, natural language processing.

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Authors: Hairulliza M. Judi, Soon Y. Chee

Abstract:

This paper discusses the landscape design that could increase energy efficiency in a house. By planting trees in a house compound, the tree shades prevent direct sunlight from heating up the building, and it enables cooling off the surrounding air. The requirement for air-conditioning could be minimized and the air quality could be improved. During the life time of a tree, the saving cost from the mentioned benefits could be up to US $ 200 for each tree. The project intends to visually describe the landscape design in a house compound that could enhance energy efficiency and consequently lead to energy saving. The house compound model was developed in three dimensions by using AutoCAD 2005, the animation was programmed by using LightWave 3D softwares i.e. Modeler and Layout to display the tree shadings in the wall. The visualization was executed on a VRML Pad platform and implemented on a web environment.

Keywords: Tree planting, tree shading, energy efficiency, visualization.

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Authors: Ibrahim Abdul Razak, Suhana Arshad, Nur Rafikah Razali, Azhar Abdul Rahman, Mohd Sukeri Mohd Yusof

Abstract:

Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2-(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical calculations for bond parameters, harmonic vibration frequencies and isotropic chemical shifts are in good agreement with the experimental results. The calculated molecular vibrations show good correlation values, which are 0.998 and 0.999 with the experimental data. The energy gap for compounds I, II and III calculated at B3LYP/6-31G+(2d,p) basis set are 4.455866117, 4.297495791 and 4.313550514 eV respectively, while for B3LYP/6-311G+(2d,p) basis set the energy gap obtained are 4.453689205 (Compound I), 4.311373603 (Compound II) and 4.315727426 (Compound III) eV.

Keywords: Crystallization, DFT studies, Spectroscopic Analysis, Thiourea.

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Authors: D. S. Vardar, A. S. Kipcak, F. T. Senberber, E. M. Derun, N. Tugrul, S. Piskin

Abstract:

Zinc borate is an important inorganic hydrate borate material, which can be used as a flame retardant agent and corrosion resistance material. This compound can loss its structural water content at higher than 290°C. Due to thermal stability; Zinc Borate can be used as flame retardant at high temperature process of plastic and gum. In this study, the ultrasonic reaction of zinc borates were studied using hydrozincite (Zn5(CO3)2·(OH)6) and boric acid (H3BO3) raw materials. Before the synthesis raw materials were characterized by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR). Ultrasonic method is a new application on the zinc borate synthesis. The synthesis parameters were set to 90°C reaction temperature and 55 minutes of reaction time, with 1:1, 1:2, 1:3, 1:4 and 1:5 molar ratio of starting materials (Zn5(CO3)2·(OH)6 : H3BO3). After the zinc borate synthesis, the products were analyzed by XRD and FT-IR. As a result, optimum molar ratio of 1:5 is determined for the synthesis of zinc borates with ultrasonic method.

Keywords: Borate, ultrasonic method, zinc borate, zinc borate synthesis.

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