Abstract: The equilibrium chemical reactions taken place in a converter reactor of the Khorasan Petrochemical Ammonia plant was studied using the minimization of Gibbs free energy method. In the minimization of the Gibbs free energy function the Davidon– Fletcher–Powell (DFP) optimization procedure using the penalty terms in the well-defined objective function was used. It should be noted that in the DFP procedure along with the corresponding penalty terms the Hessian matrices for the composition of constituents in the Converter reactor can be excluded. This, in fact, can be considered as the main advantage of the DFP optimization procedure. Also the effect of temperature and pressure on the equilibrium composition of the constituents was investigated. The results obtained in this work were compared with the data collected from the converter reactor of the Khorasan Petrochemical Ammonia plant. It was concluded that the results obtained from the method used in this work are in good agreement with the industrial data. Notably, the algorithm developed in this work, in spite of its simplicity, takes the advantage of short computation and convergence time.
Abstract: The paper presents an analytical solution for dispersion
of a solute in the peristaltic motion of a couple stress fluid
through a porous medium with slip condition in the presence of both
homogeneous and heterogeneous chemical reactions. The average
effective dispersion coefficient has been found using Taylor-s limiting
condition and long wavelength approximation. The effects of various
relevant parameters on the average coefficient of dispersion have been
studied. The average effective dispersion coefficient tends to increase
with permeability parameter but tends to decrease with homogeneous
chemical reaction rate parameter, couple stress parameter, slip parameter
and heterogeneous reaction rate parameter.
Abstract: The understanding of the system level of biological behavior and phenomenon variously needs some elements such as gene sequence, protein structure, gene functions and metabolic pathways. Challenging problems are representing, learning and reasoning about these biochemical reactions, gene and protein structure, genotype and relation between the phenotype, and expression system on those interactions. The goal of our work is to understand the behaviors of the interactions networks and to model their evolution in time and in space. We propose in this study an ontological meta-model for the knowledge representation of the genetic regulatory networks. Ontology in artificial intelligence means the fundamental categories and relations that provide a framework for knowledge models. Domain ontology's are now commonly used to enable heterogeneous information resources, such as knowledge-based systems, to communicate with each other. The interest of our model is to represent the spatial, temporal and spatio-temporal knowledge. We validated our propositions in the genetic regulatory network of the Aarbidosis thaliana flower
Abstract: Anodizing is an electrochemical process that converts the metal surface into a decorative, durable, corrosion-resistant, anodic oxide finish. Aluminum is ideally suited to anodizing, although other nonferrous metals, such as magnesium and titanium, also can be anodized. The anodic oxide structure originates from the aluminum substrate and is composed entirely of aluminum oxide. This aluminum oxide is not applied to the surface like paint or plating, but is fully integrated with the underlying aluminum substrate, so cannot chip or peel. It has a highly ordered, porous structure that allows for secondary processes such as coloring and sealing. In this experimental paper, we focus on a reliable method for fabricating nanoporous alumina with high regularity. Starting from study of nanostructure materials synthesize methods. After that, porous alumina fabricate in the laboratory by anodization of aluminum oxide. Hard anodization processes are employed to fabricate the nanoporous alumina using 0.3M oxalic acid and 90, 120 and 140 anodized voltages. The nanoporous templates were characterized by SEM and FFT. The nanoporous templates using 140 voltages have high ordered. The pore formation, influence of the experimental conditions on the pore formation, the structural characteristics of the pore and the oxide chemical reactions involved in the pore growth are discuss.
Abstract: This paper describes the application of a model predictive controller to the problem of batch reactor temperature control. Although a great deal of work has been done to improve reactor throughput using batch sequence control, the control of the actual reactor temperature remains a difficult problem for many operators of these processes. Temperature control is important as many chemical reactions are sensitive to temperature for formation of desired products. This controller consist of two part (1) a nonlinear control method GLC (Global Linearizing Control) to create a linear model of system and (2) a Model predictive controller used to obtain optimal input control sequence. The temperature of reactor is tuned to track a predetermined temperature trajectory that applied to the batch reactor. To do so two input signals, electrical powers and the flow of coolant in the coil are used. Simulation results show that the proposed controller has a remarkable performance for tracking reference trajectory while at the same time it is robust against noise imposed to system output.
Abstract: The paper presents an analytical solution for dispersion
of a solute in the peristaltic motion of a micropolar fluid in the
presence of magnetic field and both homogeneous and heterogeneous
chemical reactions. The average effective dispersion coefficient has
been found using Taylor-s limiting condition under long wavelength
approximation. The effects of various relevant parameters on the average
coefficient of dispersion have been studied. The average effective
dispersion coefficient increases with amplitude ratio, cross viscosity
coefficient and heterogeneous chemical reaction rate parameter. But it
decreases with magnetic field parameter and homogeneous chemical
reaction rate parameter. It can be noted that the presence of peristalsis
enhances dispersion of a solute.
Abstract: Technology of thin film deposition is of interest in
many engineering fields, from electronic manufacturing to corrosion
protective coating. A typical deposition process, like that developed
at the University of Eindhoven, considers the deposition of a thin,
amorphous film of C:H or of Si:H on the substrate, using the
Expanding Thermal arc Plasma technique. In this paper a computing
procedure is proposed to simulate the flow field in a deposition
chamber similar to that at the University of Eindhoven and a
sensitivity analysis is carried out in terms of: precursor mass flow
rate, electrical power, supplied to the torch and fluid-dynamic
characteristics of the plasma jet, using different nozzles. To this
purpose a deposition chamber similar in shape, dimensions and
operating parameters to the above mentioned chamber is considered.
Furthermore, a method is proposed for a very preliminary evaluation
of the film thickness distribution on the substrate. The computing
procedure relies on two codes working in tandem; the output from
the first code is the input to the second one. The first code simulates
the flow field in the torch, where Argon is ionized according to the
Saha-s equation, and in the nozzle. The second code simulates the
flow field in the chamber. Due to high rarefaction level, this is a
(commercial) Direct Simulation Monte Carlo code. Gas is a mixture
of 21 chemical species and 24 chemical reactions from Argon plasma
and Acetylene are implemented in both codes. The effects of the
above mentioned operating parameters are evaluated and discussed
by 2-D maps and profiles of some important thermo-fluid-dynamic
parameters, as per Mach number, velocity and temperature. Intensity,
position and extension of the shock wave are evaluated and the
influence of the above mentioned test conditions on the film
thickness and uniformity of distribution are also evaluated.
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.
Abstract: A large number of chemical, bio-chemical and pollution-control processes use heterogeneous fixed-bed reactors. The use of finite hollow cylindrical catalyst pellets can enhance conversion levels in such reactors. The absence of the pellet core can significantly lower the diffusional resistance associated with the solid phase. This leads to a better utilization of the catalytic material, which is reflected in the higher values for the effectiveness factor, leading ultimately to an enhanced conversion level in the reactor. It is however important to develop a rigorous heterogeneous model for the reactor incorporating the two-dimensional feature of the solid phase owing to the presence of the finite hollow cylindrical catalyst pellet. Presently, heterogeneous models reported in the literature invariably employ one-dimension solid phase models meant for spherical catalyst pellets. The objective of the paper is to present a rigorous model of the fixed-bed reactors containing finite hollow cylindrical catalyst pellets. The reaction kinetics considered here is the widely used Michaelis–Menten kinetics for the liquid-phase bio-chemical reactions. The reaction parameters used here are for the enzymatic degradation of urea. Results indicate that increasing the height to diameter ratio helps to improve the conversion level. On the other hand, decreasing the thickness is apparently not as effective. This could however be explained in terms of the higher void fraction of the bed that causes a smaller amount of the solid phase to be packed in the fixed-bed bio-chemical reactor.
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: 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: 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: 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: 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: 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: An analytical solution for dispersion of a solute in the
peristaltic motion of a couple stress fluid in the presence of magnetic
field with both homogeneous and heterogeneous chemical reactions is
presented. The average effective dispersion coefficient has been found
using Taylor-s limiting condition and long wavelength approximation.
The effects of various relevant parameters on the average effective
coefficient of dispersion have been studied. The average effective
dispersion coefficient tends to decrease with magnetic field parameter,
homogeneous chemical reaction rate parameter and amplitude ratio
but tends to increase with heterogeneous chemical reaction rate
parameter.
Abstract: The theoretical investigation is carried out to describe
the effect of increase of pressure waves amplitude in clean and bubbly liquid. The goal of the work is to capture the regime of multiple magnification of acoustic and shock waves in the liquid,
which enables to get appropriate conditions to enlarge collapses of
micro-bubbles. The influence of boundary conditions and frequency
of the governing acoustic field is studied for the case of the
cylindrical acoustic resonator. It has been observed the formation of
standing waves with large amplitude at resonant frequencies. The
interaction of the compression wave with gas and vapor bubbles is
investigated for the convergent channel. It is shown theoretically that
the chemical reactions, which occur inside gas bubbles, provide additional impulse to the wave, that affect strongly on the collapses
of the vapor bubbles
Abstract: The hydrodynamic processes in bubbly liquid flowing
in tubes and nozzles are studied theoretically and numerically. The
principal regularities of non-stationary processes of boiling liquid
outflow are established under conditions of experiments when the
depressurization of a tube with high pressure inside occurs. The
steady-state solution of bubbly liquid flow in the nozzle of round
cross section with high pressure and temperature conditions inside
bubbles is studied accounting for phase transition and chemical
reactions.