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: Chemical reaction and diffusion are important phenomena in quantitative neurobiology and biophysics. The knowledge of the dynamics of calcium Ca2+ is very important in cellular physiology because Ca2+ binds to many proteins and regulates their activity and interactions Calcium waves propagate inside cells due to a regenerative mechanism known as calcium-induced calcium release. Buffer-mediated calcium diffusion in the cytosol plays a crucial role in the process. A mathematical model has been developed for calcium waves by assuming the buffers are in equilibrium with calcium i.e., the rapid buffering approximation for a one dimensional unsteady state case. This model incorporates important physical and physiological parameters like dissociation rate, diffusion rate, total buffer concentration and influx. The finite difference method has been employed to predict [Ca2+] and buffer concentration time course regardless of the calcium influx. The comparative studies of the effect of the rapid buffered diffusion and kinetic parameters of the model on the concentration time course have been performed.
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: The hydromagnetic flow of a Maxwell fluid past a vertical stretching sheet with thermophoresis is considered. The impact of chemical reaction species to the flow is analyzed for the first time by using the homotopy analysis method (HAM). The h-curves for the flow boundary layer equations are presented graphically. Several values of wall skin friction, heat and mass transfer are obtained and discussed.
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: Nowadays, there is little information, concerning the
heat shield systems, and this information is not completely reliable to
use in so many cases. for example, the precise calculation cannot be
done for various materials. In addition, the real scale test has two
disadvantages: high cost and low flexibility, and for each case we
must perform a new test. Hence, using numerical modeling program
that calculates the surface recession rate and interior temperature
distribution is necessary. Also, numerical solution of governing
equation for non-charring material ablation is presented in order to
anticipate the recession rate and the heat response of non-charring
heat shields. the governing equation is nonlinear and the Newton-
Rafson method along with TDMA algorithm is used to solve this
nonlinear equation system. Using Newton- Rafson method for
solving the governing equation is one of the advantages of the
solving method because this method is simple and it can be easily
generalized to more difficult problems. The obtained results
compared with reliable sources in order to examine the accuracy of
compiling code.
Abstract: Computational study of two dimensional supersonic reacting hydrogen-air flows is performed to investigate the nitrogen effects on ignition delay time for premixed and diffusion flames. Chemical reaction is treated using detail kinetics and the advection upstream splitting method is used to calculate the numerical inviscid fluxes. The results show that just in stoichiometric condition for both premixed and diffusion flames, there is monotone dependency of the ignition delay time to the nitrogen addition. In other situations, the optimal condition from ignition viewpoint should be found using numerical investigations.
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.
Abstract: The modified Claus process is the major technology
for the recovery of elemental sulfur from hydrogen sulfide. The
chemical reactions that can occur in the reaction furnace are
numerous and many byproducts such as carbon disulfide and carbon
carbonyl sulfide are produced. These compounds can often contribute
from 20 to 50% of the pollutants and therefore, should be hydrolyzed
in the catalytic converter. The inlet temperature of the first catalytic
reactor should be maintained over than 250 °C, to hydrolyze COS
and CS2. In this paper, the various configurations for the first
converter reheating of sulfur recovery unit are investigated. As a
result, the performance of each method is presented for a typical
clause unit. The results show that the hot gas method seems to be
better than the other methods.
Abstract: An interesting method to produce calcium carbonate is based in a gas-liquid reaction between carbon dioxide and aqueous solutions of calcium hydroxide. The design parameters for gas-liquid phase are flow regime, individual mass transfer, gas-liquid specific interfacial area. Most studies on gas-liquid phase were devoted to the experimental determination of some of these parameters, and more specifically, of the mass transfer coefficient, kLa which depends fundamentally on the superficial gas velocity and on the physical properties of absorption phase. The principle investigation was directed to study the effect of the vibration on the mass transfer coefficient kLa in gas-liquid phase during absorption of CO2 in the in aqueous solution of calcium hydroxide. The vibration with a higher frequency increase the mass transfer coefficient kLa, but vibration with lower frequency didn-t improve it, the mass transfer coefficient kLa increase with increase the superficial gas velocity.
Abstract: The present models and simulation algorithms of intracellular stochastic kinetics are usually based on the premise that diffusion is so fast that the concentrations of all the involved species are homogeneous in space. However, recents experimental measurements of intracellular diffusion constants indicate that the assumption of a homogeneous well-stirred cytosol is not necessarily valid even for small prokaryotic cells. In this work a mathematical treatment of diffusion that can be incorporated in a stochastic algorithm simulating the dynamics of a reaction-diffusion system is presented. The movement of a molecule A from a region i to a region j of the space is represented as a first order reaction Ai k- ! Aj , where the rate constant k depends on the diffusion coefficient. The diffusion coefficients are modeled as function of the local concentration of the solutes, their intrinsic viscosities, their frictional coefficients and the temperature of the system. 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 intrinsic reaction kinetics and diffusion dynamics. To demonstrate the method the simulation results of the reaction-diffusion system of chaperoneassisted protein folding in cytoplasm are shown.
Abstract: Environment-assisted cracking (EAC) is one of the most serious causes of structural failure over a broad range of industrial applications including offshore structures. In EAC condition there is not a definite relation such as Paris equation in Linear Elastic Fracture Mechanics (LEFM). According to studying and searching a lot what the researchers said either a material has contact with hydrogen or any other corrosive environment, phenomenon of electrical and chemical reactions of material with its environment will be happened. In the literature, there are many different works to consider fatigue crack growing and solve it but they are experimental works. Thus, in this paper, authors have an aim to evaluate mathematically the pervious works in LEFM. Obviously, if an environment is more sour and corrosive, the changes of stress intensity factor is more and the calculation of stress intensity factor is difficult. A mathematical relation to deal with the stress intensity factor during the diffusion of sour environment especially hydrogen in a marine pipeline is presented. By using this relation having and some experimental relation an analytical formulation will be presented which enables the fatigue crack growth and critical crack length under cyclic loading to be predicted. In addition, we can calculate KSCC and stress intensity factor in the pipeline caused by EAC.
Abstract: The time dependent progress of a chemical reaction over a flat horizontal plate is here considered. The problem is solved through the group similarity transformation method which reduces the number of independent by one and leads to a set of nonlinear ordinary differential equation. The problem shows a singularity at the chemical reaction order n=1 and is analytically solved through the perturbation method. The behavior of the process is then numerically investigated for n≠1 and different Schmidt numbers. Graphical results for the velocity and concentration of chemicals based on the analytical and numerical solutions are presented and discussed.