Abstract: Before performing polymerase chain reactions (PCR), a feasible primer set is required. Many primer design methods have been proposed for design a feasible primer set. However, the majority of these methods require a relatively long time to obtain an optimal solution since large quantities of template DNA need to be analyzed. Furthermore, the designed primer sets usually do not provide a specific PCR product. In recent years, evolutionary computation has been applied to PCR primer design and yielded promising results. In this paper, a particle swarm optimization (PSO) algorithm is proposed to solve primer design problems associated with providing a specific product for PCR experiments. A test set of the gene CYP1A1, associated with a heightened lung cancer risk was analyzed and the comparison of accuracy and running time with the genetic algorithm (GA) and memetic algorithm (MA) was performed. A comparison of results indicated that the proposed PSO method for primer design finds optimal or near-optimal primer sets and effective PCR products in a relatively short time.
Abstract: The steam cracking reactions are always accompanied with the formation of coke which deposits on the walls of the tubular reactors. The investigation has attempted to control catalytic coking by the applying aluminum, zinc and ceramic coating like aluminum-magnesium by thermal spray and pack cementation method. Rate of coke formation during steam cracking of naphtha has been investigated both for uncoated stainless steel (with different alloys) and metal coating constructed with thermal Spray and pack cementation method with metal powders of Aluminum, Aluminum-Magnesium, zinc, silicon, nickel and chromium. The results of the study show that passivating the surface of SS321 with a coating of Aluminum and Aluminum-Magnesium can significantly reduce the rate of coke deposition during naphtha pyrolysis. SEM and EDAX techniques (Philips XL Series) were used to examine the coke deposits formed by the metal-hydrocarbon reactions. Our objective was to separate the different stages by identifying the characteristic morphologies.
Abstract: One of the most important parts of a cement factory is
the cement rotary kiln which plays a key role in quality and quantity of produced cement. In this part, the physical exertion and bilateral
movement of air and materials, together with chemical reactions take
place. Thus, this system has immensely complex and nonlinear dynamic equations. These equations have not worked out yet. Only
in exceptional case; however, a large number of the involved parameter were crossed out and an approximation model was
presented instead. This issue caused many problems for designing a
cement rotary kiln controller. In this paper, we presented nonlinear predictor and simulator models for a real cement rotary kiln by using
nonlinear identification technique on the Locally Linear Neuro-
Fuzzy (LLNF) model. For the first time, a simulator model as well as
a predictor one with a precise fifteen minute prediction horizon for a
cement rotary kiln is presented. These models are trained by
LOLIMOT algorithm which is an incremental tree-structure
algorithm. At the end, the characteristics of these models are expressed. Furthermore, we presented the pros and cons of these
models. The data collected from White Saveh Cement Company is used for modeling.
Abstract: 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.
Abstract: The contribution deals with analysis of identity style
at adolescents (N=463) at the age from 16 to 19 (the average age is
17,7 years). We used the Identity Style Inventory by Berzonsky,
distinguishing three basic, measured identity styles: informational,
normative, diffuse-avoidant identity style and also commitment. The
informational identity style influencing on personal adaptability,
coping strategies, quality of life and the normative identity style, it
means the style in which an individual takes on models of authorities
at self-defining were found to have the highest representation in the
studied group of adolescents by higher scores at girls in comparison
with boys. The normative identity style positively correlates with the
informational identity style. The diffuse-avoidant identity style was
found to be positively associated with maladaptive decisional
strategies, neuroticism and depressive reactions. There is the style,
in which the individual shifts aside defining his personality. In our
research sample the lowest score represents it and negatively
correlates with commitment, it means with coping strategies, thrust in
oneself and the surrounding world. The age of adolescents did not
significantly differentiate representation of identity style. We were
finding the model, in which informational and normative identity
style had positive relationship and the informational and diffuseavoidant
style had negative relationship, which were determinated
with commitment. In the same time the commitment is influenced
with other outside factors.
Abstract: The removal efficiency of 4-chlorophenol with
different advanced oxidation processes have been studied. Oxidation
experiments were carried out using two 4-chlorophenol
concentrations: 100 mg L-1 and 250 mg L-1 and UV generated from a
KrCl excilamp with (molar ratio H2O2: 4-chlorophenol = 25:1) and
without H2O2, and, with Fenton process (molar ratio H2O2:4-
chlorophenol of 25:1 and Fe2+ concentration of 5 mg L-1).
The results show that there is no significant difference in the 4-
chlorophenol conversion when using one of the three assayed
methods. However, significant concentrations of the photoproductos
still remained in the media when the chosen treatment involves UV
without hydrogen peroxide. Fenton process removed all the
intermediate photoproducts except for the hydroquinone and the
1,2,4-trihydroxybenzene. In the case of UV and hydrogen peroxide
all the intermediate photoproducts are removed.
Microbial bioassays were carried out utilising the naturally
luminescent bacterium Vibrio fischeri and a genetically modified
Pseudomonas putida isolated from a waste treatment plant receiving
phenolic waste. The results using V. fischeri show that with samples
after degradation, only the UV treatment showed toxicity (IC50 =38)
whereas with H2O2 and Fenton reactions the samples exhibited no
toxicity after treatment in the range of concentrations studied. Using
the Pseudomonas putida biosensor no toxicity could be detected for
all the samples following treatment due to the higher tolerance of the
organism to phenol concentrations encountered.
Abstract: In this study, a 3D combustion chamber was simulated
using FLUENT 6.32. Aims to obtain accurate information about the
profile of the combustion in the furnace and also check the effect of
oxygen enrichment on the combustion process. Oxygen enrichment is
an effective way to reduce combustion pollutant. The flow rate of air
to fuel ratio is varied as 1.3, 3.2 and 5.1 and the oxygen enriched
flow rates are 28, 54 and 68 lit/min. Combustion simulations
typically involve the solution of the turbulent flows with heat
transfer, species transport and chemical reactions. It is common to
use the Reynolds-averaged form of the governing equation in
conjunction with a suitable turbulence model. The 3D Reynolds
Averaged Navier Stokes (RANS) equations with standard k-ε
turbulence model are solved together by Fluent 6.3 software. First
order upwind scheme is used to model governing equations and the
SIMPLE algorithm is used as pressure velocity coupling. Species
mass fractions at the wall are assumed to have zero normal
gradients.Results show that minimum mole fraction of CO2 happens
when the flow rate ratio of air to fuel is 5.1. Additionally, in a fixed
oxygen enrichment condition, increasing the air to fuel ratio will
increase the temperature peak. As a result, oxygen-enrichment can
reduce the CO2 emission at this kind of furnace in high air to fuel
rates.
Abstract: Lake Nasser is one of the largest reservoirs in the
world. Over 120 million metric tons of sediments are deposited in its
dead storage zone every year. The main objective of the present work
was to determine the physical and chemical characteristics of Lake
Nasser sediments. The sample had a relatively low surface area of 2.9
m2/g which increased more than 3-fold upon chemical activation. The
main chemical elements of the raw sediments were C, O and Si with
some traces of Al, Fe and Ca. The organic functional groups for the
tested sample included O-H, C=C, C-H and C-O, with indications of
Si-O and other metal-C and/or metal-O bonds normally associated
with clayey materials. Potentiometric titration of the sample in
different ionic strength backgrounds revealed an alkaline material with
very strong positive surface charge at pH values just a little less than
the pH of zero charge which is ~9. Surface interactions of the
sediments with the background electrolyte were significant. An
advanced surface complexation model was able to capture these
effects, employing a single-site approach to represent protolysis
reactions in aqueous solution, and to determine the significant surface
species in the pH range of environmental interest.
Abstract: This work aims to test the application of computational fluid dynamics (CFD) modeling to fixed bed catalytic cracking reactors. Studies of CFD with a fixed bed design commonly use a regular packing with N=2 to define bed geometry. CFD allows us to obtain a more accurate view of the fluid flow and heat transfer mechanisms present in fixed bed equipment. Naphtha was used as feedstock and the reactor length was 80cm. It is divided in three sections that catalyst bed packed in the middle section of the reactor. The reaction scheme was involved one primary reaction and 24 secondary reactions. Because of high CPU times in these simulations, parallel processing have been used. In this study the coke formation process in fixed bed and empty tube reactor was simulated and coke in these reactors are compared. In addition, the effect of steam ratio and feed flow rate on coke formation was investigated.
Abstract: The enthusiasm for gluten avoidance in a growing
market is met by improvements in sensitive detection methods for
analysing gluten content. Paradoxically, manufacturers employ no
such systems in the production process but continue to market their
product as gluten free, a significant risk posed to an undetermined
coeliac population. This paper resonates with an immunological
response that causes gastrointestinal scarring and villous atrophy with
the conventional description of personal injury. This thesis divulges
into evaluating potential inadequacies of gluten labelling laws which
not only present a diagnostic challenge for general practitioners in the
UK but it also exposes a less than adequate form of available legal
protection to those who suffer adverse reactions as a result of gluten
digestion. Central to this discussion is whether a claim brought in
misrepresentation, negligence and/or under the Consumer Protection
Act 1987 could be sustained. An interesting comparison is then made
with the legal regimes of neighboring jurisdictions furthering the
theme of a legally un-catered for gluten kingdom.
Abstract: Martensitic stainless steels have been extensively used for their good corrosion resistance and better mechanical properties. Heat treatment was suggested as one of the most excellent ways to this regard; hence, it affects the microstructure, mechanical and corrosion properties of the steel. In the current research work the microstructural changes and corrosion behavior in an AISI 420A stainless steel exposed to temperatures in the 980-1035oC range were investigated. The heat treatment is carried out in vacuum furnace within the said temperature range. The quenching of the samples was carried out in oil, brine and water media. The formation and stability of passive film was studied by Open Circuit Potential, Potentiodynamic polarization and Electrochemical Scratch Tests. The Electrochemical Impedance Spectroscopy results simulated with Equivalent Electrical Circuit suggested bilayer structure of outer porous and inner barrier oxide films. The quantitative data showed thick inner barrier oxide film retarded electrochemical reactions. Micrographs of the quenched samples showed sigma and chromium carbide phases which prove the corrosion resistance of steel alloy.
Abstract: This paper unifies power optimization approaches in
various energy converters, such as: thermal, solar, chemical, and
electrochemical engines, in particular fuel cells. Thermodynamics
leads to converter-s efficiency and limiting power. Efficiency
equations serve to solve problems of upgrading and downgrading of
resources. While optimization of steady systems applies the
differential calculus and Lagrange multipliers, dynamic optimization
involves variational calculus and dynamic programming. In reacting
systems chemical affinity constitutes a prevailing component of an
overall efficiency, thus the power is analyzed in terms of an active
part of chemical affinity. The main novelty of the present paper in the
energy yield context consists in showing that the generalized heat
flux Q (involving the traditional heat flux q plus the product of
temperature and the sum products of partial entropies and fluxes of
species) plays in complex cases (solar, chemical and electrochemical)
the same role as the traditional heat q in pure heat engines.
The presented methodology is also applied to power limits in fuel
cells as to systems which are electrochemical flow engines propelled
by chemical reactions. The performance of fuel cells is determined by
magnitudes and directions of participating streams and mechanism of
electric current generation. Voltage lowering below the reversible
voltage is a proper measure of cells imperfection. The voltage losses,
called polarization, include the contributions of three main sources:
activation, ohmic and concentration. Examples show power maxima
in fuel cells and prove the relevance of the extension of the thermal
machine theory to chemical and electrochemical systems. The main
novelty of the present paper in the FC context consists in introducing
an effective or reduced Gibbs free energy change between products p
and reactants s which take into account the decrease of voltage and
power caused by the incomplete conversion of the overall reaction.
Abstract: The hydrolysis kinetics of polycrystalline lithium hydride (LiH) in argon at various low humidities was measured by gravimetry and Raman spectroscopy with ambient water concentration ranging from 200 to 1200 ppm. The results showed that LiH hydrolysis curve revealed a paralinear shape, which was attributed to two different reaction stages that forming different products as explained by the 'Layer Diffusion Control' model. Based on the model, a novel two-stage rate equation for LiH hydrolysis reactions was developed and used to fit the experimental data for determination of Li2O steady thickness Hs and the ultimate hydrolysis rate vs. The fitted data presented a rise of Hs as ambient water concentration cw increased. However, in spite of the negative effect imposed by Hs increasing, the upward trend of vs remained, which implied that water concentration, rather than Li2O thickness, played a predominant role in LiH hydrolysis kinetics. In addition, the proportional relationship between vsHs and cw predicted by rate equation and confirmed by gravimetric data validated the model in such conditions.
Abstract: Chemical detection is still a continuous challenge when
it comes to designing single-walled carbon nanotube (SWCNT)
sensors with high selectivity, especially in complex chemical
environments. A perfect example of such an environment would be in
thermally oxidized soybean oil. At elevated temperatures, oil oxidizes
through a series of chemical reactions which results in the formation of
monoacylglycerols, diacylglycerols, oxidized triacylglycerols, dimers,
trimers, polymers, free fatty acids, ketones, aldehydes, alcohols,
esters, and other minor products. In order to detect the rancidity of
oxidized soybean oil, carbon nanotube chemiresistor sensors have
been coated with polyethylenimine (PEI) to enhance the sensitivity
and selectivity. PEI functionalized SWCNTs are known to have a high
selectivity towards strong electron withdrawing molecules. The
sensors were very responsive to different oil oxidation levels and
furthermore, displayed a rapid recovery in ambient air without the
need of heating or UV exposure.
Abstract: Thermo-chemical treatment (TCT) such as pyrolysis
is getting recognized as a valid route for (i) materials and valuable
products and petrochemicals recovery; (ii) waste recycling; and (iii)
elemental characterization. Pyrolysis is also receiving renewed
attention for its operational, economical and environmental
advantages. In this study, samples of polyethylene terephthalate
(PET) and polystyrene (PS) were pyrolysed in a microthermobalance
reactor (using a thermogravimetric-TGA setup). Both
polymers were prepared and conditioned prior to experimentation.
The main objective was to determine the kinetic parameters of the
depolymerization reactions that occur within the thermal degradation
process. Overall kinetic rate constants (ko) and activation energies
(Eo) were determined using the general kinetics theory (GKT)
method previously used by a number of authors. Fitted correlations
were found and validated using the GKT, errors were within ± 5%.
This study represents a fundamental step to pave the way towards the
development of scaling relationship for the investigation of larger
scale reactors relevant to industry.
Abstract: In this paper we present modeling and simulation for
physical vapor deposition for metallic bipolar plates. In the models
we discuss the application of different models to simulate the
transport of chemical reactions of the gas species in the gas chamber.
The so called sputter process is an extremely sensitive process to
deposit thin layers to metallic plates. We have taken into account
lower order models to obtain first results with respect to the gas
fluxes and the kinetics in the chamber.
The model equations can be treated analytically in some
circumstances and complicated multi-dimensional models are solved
numerically with a software-package (UG unstructed grids, see [1]).
Because of multi-scaling and multi-physical behavior of the models,
we discuss adapted schemes to solve more accurate in the different
domains and scales. The results are discussed with physical
experiments to give a valid model for the assumed growth of thin
layers.
Abstract: A series of 1-(1H-benzimidazol-2-yl)-3-(substituted phenyl)-2-propen-1-one were allowed to react with hydrazine hydrate and phenyl hydrazine in submitted reactions to get pyrazoline and phenyl pyrazoline derivatives. All the compounds entered for screening at the Tuberculosis Antimicrobial Acquisition and Coordinating Facility (TAACF) for their in vitro antibacterial activity against Mycobacterium tuberculosis H37Rv strain (ATCC 27294) using Microplate Alamar Blue Assay (MABA) susceptibility test. The results expressed as MIC (minimum inhibitory concentration) in μg/mL. Among the fifteen compounds, eight compounds were found to have MIC values less than 10 μg/mL. These were subjected for cytotoxicity assay in VERO cells to determine CC50 (cytotoxic concentration 50%) values and finally SI (Selectivity Index) were calculated. Compound (XV) 2-[5-(4- fluorophenyl)-1-phenyl-4,5-dihydro-1H-3-pyrazolyl]-1Hbenzimidazole was considered the best candidate of the series that could be a good starting point to develop new lead compounds in the fight against tuberculosis.
Abstract: 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.
Abstract: In the present study, a procedure was developed to
determine the optimum reaction rate constants in generalized
Arrhenius form and optimized through the Nelder-Mead method. For
this purpose, a comprehensive mathematical model of a fixed bed
reactor for dehydrogenation of heavy paraffins over Pt–Sn/Al2O3
catalyst was developed. Utilizing appropriate kinetic rate expressions
for the main dehydrogenation reaction as well as side reactions and
catalyst deactivation, a detailed model for the radial flow reactor was
obtained. The reactor model composed of a set of partial differential
equations (PDE), ordinary differential equations (ODE) as well as
algebraic equations all of which were solved numerically to
determine variations in components- concentrations in term of mole
percents as a function of time and reactor radius. It was demonstrated
that most significant variations observed at the entrance of the bed
and the initial olefin production obtained was rather high. The
aforementioned method utilized a direct-search optimization
algorithm along with the numerical solution of the governing
differential equations. The usefulness and validity of the method was
demonstrated by comparing the predicted values of the kinetic
constants using the proposed method with a series of experimental
values reported in the literature for different systems.
Abstract: The scope of this research was to study the relation between the facial expressions of three lecturers in a real academic lecture theatre and the reactions of the students to those expressions. The first experiment aimed to investigate the effectiveness of a virtual lecturer-s expressions on the students- learning outcome in a virtual pedagogical environment. The second experiment studied the effectiveness of a single facial expression, i.e. the smile, on the students- performance. Both experiments involved virtual lectures, with virtual lecturers teaching real students. The results suggest that the students performed better by 86%, in the lectures where the lecturer performed facial expressions compared to the results of the lectures that did not use facial expressions. However, when simple or basic information was used, the facial expressions of the virtual lecturer had no substantial effect on the students- learning outcome. Finally, the appropriate use of smiles increased the interest of the students and consequently their performance.