Abstract: Recent researches has focused on nucleic acids as a
substrate for designing biomolecular circuits for in situ monitoring
and control. A common approach is to express them by a set of
idealised abstract chemical reaction networks (ACRNs). Here, we
present new results on how abstract chemical reactions, viz., catalysis,
annihilation and degradation, can be used to implement circuit
that accurately computes logarithm function using the method of
Arithmetic-Geometric Mean (AGM), which has not been previously
used in conjunction with ACRNs.
Abstract: One of the most perspective methods to produce SoG-Si is refinement via metallurgical route. The most critical part of this route is refinement from boron and phosphorus. Therefore, a new approach could address this problem. We propose an approach of creating surface waves on silicon melt’s surface in order to enlarge its area and accelerate removal of boron via chemical reactions and evaporation of phosphorus. A two dimensional numerical model is created which includes coupling of electromagnetic and fluid dynamic simulations with free surface dynamics. First results show behaviour similar to experimental results from literature.
Abstract: Gold nanoparticles are commonly synthesized by reducing chloroauric acid with sodium citrate. This method, referred to as the citrate method, can produce spherical gold nanoparticles (NPs) in the size range 10-150 nm. Gold NPs of this size are useful in many applications. However, the NPs are usually polydisperse and irreproducible. A better understanding of the synthesis mechanisms is thus required. This work thoroughly investigated the only model that describes the synthesis. This model combines mass and population balance equations, describing the NPs synthesis through a sequence of chemical reactions. Chloroauric acid reacts with sodium citrate to form aurous chloride and dicarboxy acetone. The latter organizes aurous chloride in a nucleation step and concurrently degrades into acetone. The unconsumed precursor then grows the formed nuclei. However, depending on the pH, both the precursor and the reducing agent react differently thus affecting the synthesis. In this work, we investigated the model for different conditions of pH, temperature and initial reactant concentrations. To solve the model, we used Parsival, a commercial numerical code, whilst to test it, we considered various conditions studied experimentally by different researchers, for which results are available in the literature. The model poorly predicted the experimental data. We believe that this is because the model does not account for the acid-base properties of both chloroauric acid and sodium citrate.
Abstract: Liquid sprays of water are frequently used in air pollution control for gas cooling purposes and for gas cleaning. Twin-fluid nozzles with internal mixing are often used for these purposes because of the small size of the drops produced. In these nozzles the liquid is dispersed by compressed air or another pressurized gas. In high efficiency scrubbers for particle separation, several nozzles are operated in parallel because of the size of the cross section. In such scrubbers, the scrubbing water has to be re-circulated. Precipitation of some solid material can occur in the liquid circuit, caused by chemical reactions. When such precipitations are detached from the place of formation, they can partly or totally block the liquid flow to a nozzle. Due to the resulting unbalanced supply of the nozzles with water and gas, the efficiency of separation decreases. Thus, the nozzles have to be cleaned if a certain fraction of blockages is reached. The aim of this study was to provide a tool for continuously monitoring the status of the nozzles of a scrubber based on the available operation data (water flow, air flow, water pressure and air pressure). The difference between the air pressure and the water pressure is not well suited for this purpose, because the difference is quite small and therefore very exact calibration of the pressure measurement would be required. Therefore, an equation for the reference air flow of a nozzle at the actual water flow and operation pressure was derived. This flow can be compared with the actual air flow for assessment of the status of the nozzles.
Abstract: The paper examines the mechanism of pozzolan-soil reactions, using a recent study on the chemical stabilization of a Class A-2-7 (3) lateritic soil, with corn cob ash (CCA) as case study. The objectives are to establish a nexus between cation exchange capacity of the soil, the alkaline forming compounds in CCA and percentage CCA addition to soil beyond which no more improvement in strength properties can be achieved; and to propose feasible chemical reactions to explain the chemical stabilization of the lateritic soil with CCA alone. The lateritic soil, as well as CCA of pozzolanic quality Class C were separately analysed for their metallic oxide composition using the X-Ray Fluorescence technique. The cation exchange capacity (CEC) of the soil and the CCA were computed theoretically using the percentage composition of the base cations Ca2+, Mg2+ K+ and Na2+ as 1.48 meq/100 g and 61.67 meq/100 g respectively, thus indicating a ratio of 0.024 or 2.4%. This figure, taken as the theoretical amount required to just fill up the exchangeable sites of the clay molecules, compares well with the laboratory observation of 1.5% for the optimum level of CCA addition to lateritic soil. The paper went on to present chemical reaction equations between the alkaline earth metals in the CCA and the silica in the lateritic soil to form silicates, thereby proposing an extension of the theory of mechanism of soil stabilization to cover chemical stabilization with pozzolanic ash only. The paper concluded by recommending further research on the molecular structure of soils stabilized with pozzolanic waste ash alone, with a view to confirming the chemical equations advanced in the study.
Abstract: Entropy, as an outcome of the second law of thermodynamics, measures the level of irreversibility associated with any process. The identification and reduction of irreversibility in the energy conversion process helps to improve the efficiency of the system. The entropy of pure substances known as absolute entropy is determined at an absolute reference point and is useful in the thermodynamic analysis of chemical reactions; however, municipal solid waste (MSW) is a structurally complicated material with unknown absolute entropy. In this work, an empirical model to calculate the absolute entropy of MSW based on the content of carbon, hydrogen, oxygen, nitrogen, sulphur, and chlorine on a dry ash free basis (daf) is presented. The proposed model was derived from 117 relevant organic substances which represent the main constituents in MSW with known standard entropies using statistical analysis. The substances were divided into different waste fractions; namely, food, wood/paper, textiles/rubber and plastics waste and the standard entropies of each waste fraction and for the complete mixture were calculated. The correlation of the standard entropy of the complete waste mixture derived was found to be somsw= 0.0101C + 0.0630H + 0.0106O + 0.0108N + 0.0155S + 0.0084Cl (kJ.K-1.kg) and the present correlation can be used for estimating the absolute entropy of MSW by using the elemental compositions of the fuel within the range of 10.3% ≤ C ≤ 95.1%, 0.0% ≤ H ≤ 14.3%, 0.0% ≤ O ≤ 71.1%, 0.0 ≤ N ≤ 66.7%, 0.0% ≤ S ≤ 42.1%, 0.0% ≤ Cl ≤ 89.7%. The model is also applicable for the efficient modelling of a combustion system in a waste-to-energy plant.
Abstract: The goal of engineering education is to prepare students to cope with problems of real devices and systems. Usually there are not enough devices or time for conducting experiments in a real lab. Other factors that prevent the use of lab devices directly by students are inaccessible or dangerous phenomena, or polluting chemical reactions. The technology brings additional strategies of learning and teaching, there are two types of online labs, virtual and remote labs RL. We present an example of a successful development and deployment of a remote lab in the field of engineering education, integrated in the Moodle platform, using very low-coast, high documented devices and free software. The remote lab is user friendly for both teachers and students. Our web 2.0 based user interface would attract and motivate students, as well as solving the problem of larger classes and expensive lab devices.
Abstract: Wetting efficiency of microstructures or nanostructures patterned on Si wafers is a real challenge in integrated circuits manufacturing. In fact, bad or non-uniform wetting during wet processes limits chemical reactions and can lead to non-complete etching or cleaning inside the patterns and device defectivity. This issue is more and more important with the transistors size shrinkage and concerns mainly high aspect ratio structures. Deep Trench Isolation (DTI) structures enabling pixels’ isolation in imaging devices are subject to this phenomenon. While low-frequency acoustic reflectometry principle is a well-known method for Non Destructive Test applications, we have recently shown that it is also well suited for nanostructures wetting characterization in a higher frequency range. In this paper, we present a high-frequency acoustic reflectometry characterization of DTI wetting through a confrontation of both experimental and modeling results. The acoustic method proposed is based on the evaluation of the reflection of a longitudinal acoustic wave generated by a 100 µm diameter ZnO piezoelectric transducer sputtered on the silicon wafer backside using MEMS technologies. The transducers have been fabricated to work at 5 GHz corresponding to a wavelength of 1.7 µm in silicon. The DTI studied structures, manufactured on the wafer frontside, are crossing trenches of 200 nm wide and 4 µm deep (aspect ratio of 20) etched into a Si wafer frontside. In that case, the acoustic signal reflection occurs at the bottom and at the top of the DTI enabling its characterization by monitoring the electrical reflection coefficient of the transducer. A Finite Difference Time Domain (FDTD) model has been developed to predict the behavior of the emitted wave. The model shows that the separation of the reflected echoes (top and bottom of the DTI) from different acoustic modes is possible at 5 Ghz. A good correspondence between experimental and theoretical signals is observed. The model enables the identification of the different acoustic modes. The evaluation of DTI wetting is then performed by focusing on the first reflected echo obtained through the reflection at Si bottom interface, where wetting efficiency is crucial. The reflection coefficient is measured with different water / ethanol mixtures (tunable surface tension) deposited on the wafer frontside. Two cases are studied: with and without PFTS hydrophobic treatment. In the untreated surface case, acoustic reflection coefficient values with water show that liquid imbibition is partial. In the treated surface case, the acoustic reflection is total with water (no liquid in DTI). The impalement of the liquid occurs for a specific surface tension but it is still partial for pure ethanol. DTI bottom shape and local pattern collapse of the trenches can explain these incomplete wetting phenomena. This high-frequency acoustic method sensitivity coupled with a FDTD propagative model thus enables the local determination of the wetting state of a liquid on real structures. Partial wetting states for non-hydrophobic surfaces or low surface tension liquids are then detectable with this method.
Abstract: In this paper, a PSO based fractional order PID (FOPID) controller is proposed for concentration control of an isothermal Continuous Stirred Tank Reactor (CSTR) problem. CSTR is used to carry out chemical reactions in industries, which possesses complex nonlinear dynamic characteristics. Particle Swarm Optimization algorithm technique, which is an evolutionary optimization technique based on the movement and intelligence of swarm is proposed for tuning of the controller for this system. Comparisons of proposed controller with conventional and fuzzy based controller illustrate the superiority of proposed PSO-FOPID controller.
Abstract: Urinary Tract Infections are considered as one of the
most common bacterial infections with an estimated annual global
incidence of 150 million. Antimicrobial drug resistance is one of the
major threats due to wide spread usage of uncontrolled antibiotics. In
this study, a total number of 9149 urine samples were collected from
R.H Patiala and processed in the Department of Microbiology G. M.
C Patiala (January 2013 to December 2013). Urine samples were
inoculated on MacConkey’s and blood agar plates and incubated at
370C for 24 hrs. The organisms were identified by colony characters,
Gram’s staining, and biochemical reactions. Antimicrobial
susceptibility of the isolates was determined against various
antimicrobial agents (Hi – Media Mumbai India) by Kirby Bauer
DISK diffusion method on Muller Hinton agar plates. Maximum patients were in the age group of 21-30 yrs followed by
31-40 yrs. Males (34%) are less prone to urinary tract infections than
females (66%). Culture was positive in 25% of the samples.
Escherichia coli was the most common isolate 60.3% followed by
Klebsiella pneumoniae 13.5%, Proteus spp. 9% and Staphylococcus
aureus 7.6%. Most of the urinary isolates were sensitive to,
carbepenems, Aztreonam, Amikacin, and Piperacillin + Tazobactum.
All the isolates showed a good sensitivity towards Nitrofurantoin
(82%). ESBL production was found to be 70.6% in Escherichia coli
and 29.4% in Klebsiella pneumonia. Susceptibility of ESBL
producers to Imipenem, Nitrofurantoin and Amikacin were found to
be 100%, 76%, and 75% respectively. Uropathogens are increasingly
showing resistance to many antibiotics making empiric management
of outpatient UTIs challenging. Ampicillin, Cotrimoxazole and
Ciprofloxacin should not be used in empiric treatment. Nitrofurantoin
could be used in lower urinary tract infection. Knowledge of
uropathogens and their antimicrobial susceptibility pattern in a
geographical region will help in appropriate and judicious antibiotic
usage in a health care setup.
Abstract: Ultraviolet photocatalytic oxidation (UV-PCO)
technology has been recommended as a green approach to health
indoor environment when it is integrated into mechanical ventilation
systems for inorganic and organic compounds removal as well as
energy saving due to less outdoor air intakes. Although much research
has been devoted to UV-PCO, limited information is available on the
UV-PCO behavior tested by the mixtures in literature. This project
investigated UV-PCO performance and by-product generation using a
single and a mixture of acetone and MEK at 100 ppb each in a
single-pass duct system in an effort to obtain knowledge associated
with competitive photochemical reactions involved in. The
experiments were performed at 20 % RH, 22 °C, and a gas flow rate of
128 m3/h (75 cfm). Results show that acetone and MEK mutually
reduced each other’s PCO removal efficiency, particularly negative
removal efficiency for acetone. These findings were different from
previous observation of facilitatory effects on the adsorption of
acetone and MEK on photocatalyst surfaces.
Abstract: Acoustic properties of polymeric liquids are high
sensitive to free gas traces in the form of fine bubbles. Their presence
is typical for such liquids because of chemical reactions, small
wettability of solid boundaries, trapping of air in technological
operations, etc. Liquid temperature influences essentially its
rheological properties, which may have an impact on the bubble
pulsations and sound propagation in the system. The target of the
paper is modeling of the liquid temperature effect on single bubble
dynamics and sound dispersion and attenuation in polymeric solution
with spherical gas bubbles. The basic sources of attenuation (heat
exchange between gas in microbubbles and surrounding liquid,
rheological and acoustic losses) are taken into account. It is supposed
that in the studied temperature range the interface mass transfer has a
minor effect on bubble dynamics. The results of the study indicate
that temperature raise yields enhancement of bubble pulsations and
increase in sound attenuation in the near-resonance range and may
have a strong impact on sound dispersion in the liquid-bubble
mixture at frequencies close to the resonance frequency of bubbles.
Abstract: A computational fluid dynamics (CFD) model is
developed for rechargeable non-aqueous electrolyte lithium-air
batteries with a partial opening for oxygen supply to the cathode.
Multi-phase transport phenomena occurred in the battery are
considered, including dissolved lithium ions and oxygen gas in the
liquid electrolyte, solid-phase electron transfer in the porous
functional materials and liquid-phase charge transport in the
electrolyte. These transport processes are coupled with the
electrochemical reactions at the active surfaces, and effects of
discharge reaction-generated solid Li2O2 on the transport properties
and the electrochemical reaction rate are evaluated and implemented
in the model. The predicted results are discussed and analyzed in terms
of the spatial and transient distribution of various parameters, such as
local oxygen concentration, reaction rate, variable solid Li2O2 volume
fraction and porosity, as well as the effective diffusion coefficients. It
is found that the effect of the solid Li2O2 product deposited at the solid
active surfaces is significant on the transport phenomena and the
overall battery performance.
Abstract: In this paper, we employ a directed hypergraph model
to investigate the extent to which environmental variability influences
the set of available biochemical reactions within a living cell.
Such an approach avoids the limitations of the usual complex
network formalism by allowing for the multilateral relationships (i.e.
connections involving more than two nodes) that naturally occur
within many biological processes. More specifically, we extend the
concept of network reciprocity to complex hyper-networks, thus
enabling us to characterise a network in terms of the existence
of mutual hyper-connections, which may be considered a proxy
for metabolic network complexity. To demonstrate these ideas, we
study 115 metabolic hyper-networks of bacteria, each of which
can be classified into one of 6 increasingly varied habitats.
In particular, we found that reciprocity increases significantly
with increased environmental variability, supporting the view that
organism adaptability leads to increased complexities in the resultant
biochemical networks.
Abstract: The final biological effect of ionizing particles may be influenced strongly by some chemical substances present in cells mainly in the case of low-LET radiation. The influence of oxygen may by particularly important because oxygen is always present in living cells. The corresponding processes are then running mainly in the chemical stage of radiobiological mechanism.
The radical clusters formed by densely ionizing ends of primary or secondary charged particles are mainly responsible for final biological effect. The damage effect depends then on radical concentration at a time when the cluster meets a DNA molecule. It may be strongly influenced by oxygen present in a cell as oxygen may act in different directions: at small concentration of it the interaction with hydrogen radicals prevails while at higher concentrations additional efficient oxygen radicals may be formed.
The basic radical concentration in individual clusters diminishes, which is influenced by two parallel processes: chemical reactions and diffusion of corresponding clusters. The given simultaneous evolution may be modeled and analyzed well with the help of Continuous Petri nets. The influence of other substances present in cells during irradiation may be studied, too. Some results concerning the impact of oxygen content will be presented.
Abstract: In the paper we submit the modification of kinetic Smoluchowski equation for binary aggregation applying to systems with chemical reactions of first and second orders in which the main product is insoluble. The goal of this work is to create theoretical foundation and engineering procedures for calculating the chemical apparatuses in the conditions of joint course of chemical reactions and processes of aggregation of insoluble dispersed phases which are formed in working zones of the reactor.
Abstract: The paper analyzes the response of buildings and industrially structures on seismic waves (low frequency mechanical vibration) generated by blasting operations. The principles of seismic analysis can be applied for different kinds of excitation such as: earthquakes, wind, explosions, random excitation from local transportation, periodic excitation from large rotating and/or machines with reciprocating motion, metal forming processes such as forging, shearing and stamping, chemical reactions, construction and earth moving work, and other strong deterministic and random energy sources caused by human activities. The article deals with the response of seismic, low frequency, mechanical vibrations generated by nearby blasting operations on a residential home. The goal was to determine the fundamental natural frequencies of the measured structure; therefore it is important to determine the resonant frequencies to design a suitable modal damping. The article also analyzes the package of seismic waves generated by blasting (Primary waves – P-waves and Secondary waves S-waves) and investigated the transfer regions. For the detection of seismic waves resulting from an explosion, the Fast Fourier Transform (FFT) and modal analysis, in the frequency domain, is used and the signal was acquired and analyzed also in the time domain. In the conclusions the measured results of seismic waves caused by blasting in a nearby quarry and its effect on a nearby structure (house) is analyzed. The response on the house, including the fundamental natural frequency and possible fatigue damage is also assessed.
Abstract: Spatial understanding and the understanding of
dynamic change in the spatial structure of molecules during a
reaction is essential for designing new molecules. Knowing the
physical processes in the reactions helps to speed up the designing
process. To support the designer with the correct representation of
the designed molecule as well as showing the dynamic behavior of
the whole reacting system is the goal of our application. Our system
shows the spatial deformation of the molecules at every time interval
by minimizing the energy level of the molecules. The position and
orientation of the molecules can be intuitively controlled by
manipulating objects of the real world using Augmented Reality
techniques. Our approach has the potential to speed up the design of
new molecules and help students to understand the chemical
processes better.
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: Modeling and simulation of biochemical reactions is of great interest in the context of system biology. The central dogma of this re-emerging area states that it is system dynamics and organizing principles of complex biological phenomena that give rise to functioning and function of cells. Cell functions, such as growth, division, differentiation and apoptosis are temporal processes, that can be understood if they are treated as dynamic systems. System biology focuses on an understanding of functional activity from a system-wide perspective and, consequently, it is defined by two hey questions: (i) how do the components within a cell interact, so as to bring about its structure and functioning? (ii) How do cells interact, so as to develop and maintain higher levels of organization and functions? In recent years, wet-lab biologists embraced mathematical modeling and simulation as two essential means toward answering the above questions. The credo of dynamics system theory is that the behavior of a biological system is given by the temporal evolution of its state. Our understanding of the time behavior of a biological system can be measured by the extent to which a simulation mimics the real behavior of that system. Deviations of a simulation indicate either limitations or errors in our knowledge. The aim of this paper is to summarize and review the main conceptual frameworks in which models of biochemical networks can be developed. In particular, we review the stochastic molecular modelling approaches, by reporting the principal conceptualizations suggested by A. A. Markov, P. Langevin, A. Fokker, M. Planck, D. T. Gillespie, N. G. van Kampfen, and recently by D. Wilkinson, O. Wolkenhauer, P. S. Jöberg and by the author.