Biosensors are analytical devices mainly used to detect analytes and measure their concentrations. Mathematical modeling is widely used for optimizing and analyzing an operation of biosensors for reducing price of development of new biosensors. The object of this research is mathematical and computer models, describing an operation of biosensors, made of several parts with different properties. The dissertation covers models, formulated in one and two-dimensional spaces by partial differential equations with non-linear members, and solved numerically, using the method of finite differences. The numerical models are implemented by a computer program. An original mathematical model for a biosensor with a carbon nanotube electrode is presented in the dissertation. The conditions at which the one-dimensional mathematical model can be used instead of two-dimensional one for accurate prediction of the biosensor response are investigated. Elements, used to build models of biosensors with a complex structure, were systemized. The biosensor description language is proposed and the computer software, simulating an operation of biosensors in the one-dimensional space and a rectangular domain of the two-dimensional space, is developed. An adequateness of the model for the biosensor with the carbon nanotube electrode and the impact of structural and geometrical properties on a response of the biosensor were investigated, performing computer experiments using the developed software. / Biojutikliai yra įrenginiai, skirti medžiagoms aptikti bei jų koncentracijoms matuoti. Siekiant sumažinti biojutiklių gamybos kaštus yra pasitelkiamas matematinis biojutikliuose vykstančių procesų modeliavimas. Disertacijoje nagrinėjami matematiniai ir kompiuteriniai biojutiklių modeliai, aprašantys biojutiklių, sudarytų iš kelių, skirtingas savybes turinčių dalių, veikimą. Nagrinėjami modeliai yra formuluojami vienmatėje bei dvimatėje erdvėse, aprašomi diferencialinėmis lygtimis dalinėmis išvestinėmis su netiesiniais nariais ir yra sprendžiami skaitiškai, naudojant baigtinių skirtumų metodą. Skaitiniai modeliai yra įgyvendinami kompiuterine programa. Disertacijoje pateikiamas originalus matematinis modelis biojutikliui su anglies nanovamzdelių elektrodu, nustatyti kriterijai, apibrėžiantys, kada biojutiklį su perforuota membrana galima modeliuoti vienmačiu modeliu. Darbe susisteminti elementai, naudojami biojutiklių modelių formulavimui, pagrindinį dėmesį skiriant biojutiklio struktūrinėms savybėms modeliuoti. Apibrėžta biojutiklių modelių aprašo kalba ir sukurta programinė įranga, leidžianti modeliuoti biojutiklių veikimą vienmačiais modeliais arba modeliais, formuluojamais stačiakampėje dvimatės erdvės srityje. Taikant sukurtą biojutiklių modeliavimo programinę įrangą, ištirtas biojutiklio su anglies nanovamzdelių elektrodu modelio adekvatumas ir struktūrinių bei geometrinių savybių įtaka biojutiklio elgsenai.

Spacer-filled channels are employed in membrane modules in many industrial applications where feed-flow spacers (employed to separate membrane sheets and create flow channels) tend to enhance mass transport characteristics, possibly mitigating fouling and concentration polarization phenomena. In this work direct numerical simulation was performed for the flow in the spacer-filled channels to obtain a better understanding of fluid flow and mass transfer phenomena in these channels. A solute with a Schmidt number of 1 at Reynolds numbers of 300, 500 and 800 (based on the bulk velocity and spacer diameter) was considered. The effect of spacer location was also studied for three different configurations, spacer at the centre of the channel, at off-centre location, and attached to the wall. Instantaneous velocity fields and flow structures such as separation of boundary layer on the walls and on the cylinder, eddies on the walls, recirculation regions and vortex shedding were investigated. A Fourier analysis was carried out on the time series velocity data. Using this analysis the Strouhal number was calculated and the development of the flow towards a broader turbulent state at higher Reynolds number was captured. Other statistical characteristics such as time-averaged velocities and wall shear rates are obtained and discussed. The average pressure loss which represents the operation cost of membrane modules was calculated for the channels and found to be highest for spacer at the centre of the channel and lowest for spacer attached to the wall. Scalar transport equation is directly solved along with Navier-Stokes equation to get the concentration field. Local Sherwood number is obtained on the walls and the relationship between shear stress, vortex shedding, and mass transfer enhancement was explored. The overall Sherwood number and Stanton number of the channels, which indicate the mass transfer performance of the channels, are obtained. It was observed that as spacer approaches the wall mass transfer rate is decreasing. / Thesis (Master, Mechanical and Materials Engineering) -- Queen's University, 2010-11-30 11:44:07.479

Vertical inclusions of expanded polystyrene (EPS) placed behind rigid retaining walls were investigated as geofoam seismic buffers to reduce earthquake-induced loads. A numerical model was developed using the program FLAC and the model validated against 1-g shaking table test results of EPS geofoam seismic buffer models. Two constitutive models for the component materials were examined: elastic-perfectly plastic with Mohr-Coulomb (M-C) failure criterion and non-linear hysteresis damping model with equivalent linear method (ELM) approach. It was judged that the M-C model was sufficiently accurate for practical purposes. The mechanical property of interest to attenuate dynamic loads using a seismic buffer was the buffer stiffness defined as K = E/t (E = buffer elastic modulus, t = buffer thickness). For the range of parameters investigated in this study, K ≤ 50 MN/m3 was observed to be the practical range for the optimal design of these systems. Parametric numerical analyses were performed to generate design charts that can be used for the preliminary design of these systems. A new high capacity shaking table facility was constructed at RMC that can be used to study the seismic performance of earth structures. Reduced-scale models of geosynthetic reinforced soil (GRS) walls were built on this shaking table and then subjected to simulated earthquake loading conditions. In some shaking table tests, combined use of EPS geofoam and horizontal geosynthetic reinforcement layers was investigated. Numerical models were developed using program FLAC together with ELM and M-C constitutive models. Physical and numerical results were compared against predicted values using analysis methods found in the journal literature and in current North American design guidelines. The comparison shows that current Mononobe-Okabe (M-O) based analysis methods could not consistently satisfactorily predict measured reinforcement connection load distributions at all elevations under both static and dynamic loading conditions. The results from GRS model wall tests with combined EPS geofoam and geosynthetic reinforcement layers show that the inclusion of a EPS geofoam layer behind the GRS wall face can reduce earth loads acting on the wall facing to values well below those recorded for conventional GRS wall model configurations. / Thesis (Ph.D, Civil Engineering) -- Queen's University, 2011-04-28 16:56:57.084

The use of hydroxyl radical based reaction (Fenton reaction) for the destruction of organic pollutants has been widely reported in the literature. However, the low pH requirement and rapid hydrogen peroxide consumption rate make the application of conventional Fenton reaction difficult for in-situ treatment. In this study, we conducted a modified Fenton reaction by introducing a chelating agent into the reaction system that could prevent Fe(OH)3 (s) precipitation even at a neutral pH condition and reduce the H2O2 consumption rate by controlling the Fe2+ concentration. A chelating agent (mono-chelate or poly-chelate) combines with Fe2+ or Fe3+ to form stable metal-chelate complexes in solution. This decreases the concentration of Fe2+ in the solution so that reactions can be carried for longer contact times. Experimental results (citrate was the chelating agent) for 2,4,6-trichlorophenol (TCP) showed that TCP degradations were greater than 95% after 2.5 h and 24 h reaction times at fixed pH 5 and 6, respectively. For the same reaction time, the normalized chloride formations were 85% at pH 5 and 88% at pH 6. Several other chlorinated organic compounds were also chosen as the model compounds for detoxification studies because of their chemical structures: trichloroethylene (unsaturated hydrocarbon), carbon tetrachloride (highly oxidized compound), 2,2-dichlorobiphenyl, and biphenyl (a dual-aromatic ring structure). Poly-chelating agents (such as polyacrylic acid-PAA) provide multiple Fe2+/Fe3+ binding sites in the modified Fenton reaction for the oxidation of contaminants (2,2-dichlorobiphenyl, and biphenyl) at a neutral pH environment. Numerical simulation based on the kinetic model developed from the well known Fenton reaction and iron-chelate chemistry fits experiment data well for both standard and chelate modified Fenton reactions. In this dissertation, it was proven that both monomeric (citrate) and polymeric (PAA) chelate modified Fenton reactions were effective for dechlorination of carbon tetrachloride from aqueous phase by the superoxide radical anion. On the other hand, PAA (a poly-chelating agent) can also be used for solid surface modification by polymerization of acrylic acid (monomer). The successful degradations of biphenyl and trichloroethylene by the PAA functionalized silica particles/membrane demonstrate the versatile applications of the chelate modified Fenton reaction.

Simulation of fresh concrete flow has spurged with the advent of Self-Compacting Concrete, SCC. The fresh concrete rheology must be compatible with the reinforced formwork geometry to ensure complete and reliable form filling with smooth concrete surfaces. Predicting flow behavior in the formwork and linking the required rheological parameters to flow tests performed on the site will ensure an optimization of the casting process. In this thesis, numerical simulation of concrete flow and particle behaviour is investigated, using both discrete as well as a continuous approach. Good correspondence was achieved with a Bingham material model used to simulate concrete laboratory tests (e.g. slump flow). It is known that aggregate properties such as size, shape and surface roughness as well as its grading curve affect fresh concrete properties. An increased share of non-spherical particles in concrete increases the level of yield stress, τ0, and plastic viscosity, µpl. The yield stress level may be decreased by adding superplasticizers, however, the plastic viscosity may not. An explanation for the behaviour of particles is sought after experimentally, analytically and numerically. Bingham parameter plastic viscosity is experimentally linked to particle shape. It was found that large particles orient themselves aligning their major axis with the fluid flow, whereas small particles in the colloidal range may rotate between larger particles. The rotation of crushed, non-spherical fine particles as well as particles of a few microns that agglomorate leads to an increased viscosity of the fluid. Generally, numerical simulation of large scale quantitative analyses are performed rather smoothly with the continuous approach. Smaller scale details and phenomena are better captured qualitatively with the discrete particle approach. As computer speed and capacity constantly evolves, simulation detail and sample volume will be allowed to increase. A future merging of the homogeneous fluid model with the particle approach to form particles in the fluid will feature the flow of concrete as the physical suspension that it represents. One single ellipsoidal particle in fluid was studied as a first step. / <p>QC 20150326</p>

Drop-on-demand (DOD) inkjet print-head has a major share of the market due to simplicity and feasibility of miniature system. The efficiency of droplet generation from DOD print-head is a result of several factors, include viscosity, surface tension, nozzle size, density, driving waveform (wave shape, frequency, and amplitude), etc. Key roles in the formation and behavior of liquid jets and drops combine three dimensionless groups: Reynolds number, Weber number and Ohnesorge number. These dimensionless groups provide some bounds to the “printability” of the liquid. Adequate understanding of these parameters is essential to improve the quality of droplets and provide guidelines for the process optimization. This thesis research describes the application of computational fluid dynamics (CFD) to simulate the creation and evolution process of droplet generation and transport of a highly viscous Newtonian fluid. The flow field is governed by unsteady Navier-Stokes equations. Volume of Fluid (VOF) model is used to solve this multi-phase (liquid-gas) problem.

SixGe1-x is a promising alloy semiconductor material that is gaining importance in the semiconductor industry primarily due to the fact that silicon and germanium form a binary isomorphous system and hence its properties can be adapted to suit the needs of a particular application. Liquid phase diffusion (LPD) is a solution growth technique which has been successfully used to grow single crystals of SixGe1-x. The first part of this thesis discusses the development of a fixed grid solver to simulate the LPD growth under zero gravity condition. Initial melting is modeled in order to compute the shape of the initial growth interface along with temperature and concentration distribution. This information is then used by the solidification solver which in turn predicts the onset of solidification, evolution of the growth interface, and temperature and concentration fields as the solidification proceeds. The results are compared with the previous numerical study conducted using the dynamic grid approach as well as with the earth based experimental results. The predicted results are found to be in good qualitative agreement although certain noticeable differences are also observed owing to the absence of convective effects in the fixed grid model. The second part investigates the effects of crucible translation on the LPD technique using the dynamic grid approach. The case of constant pulling is examined first and compared with the available experimental results. Then a dynamic pulling profile obtained as a part of simulation process is used to achieve the goal of nearly uniform composition crystal. The effect of crucible translation on the interface shape, growth rate, and on the transport process is investigated. Finally, the effect of magnetic field on the LPD growth is examined. / Graduate

Fretting and wear are recurrent problems in the field of aeronautics. Contacts the blade / disk at the compressor or high-pressure turbine aircraft engines, for example, are subjected to high stresses at high temperatures. The challenge for manufacturers is to maximize the lifetime of these components and be able to predict crack initiation. To improve handling parts, coatings are used to protect them. Materials and their mechanical properties have a direct impact on the contact and the lifetime. The choice of materials, number of layers, the thickness of the order are therefore essential. By their composition (fibers, single crystals), elaboration (extrusion) or their mode of deposition, the hypothesis to consider homogeneous isotropic materials is too simplistic. Anisotropy is an important parameter to take into account in the design. Composite materials are increasingly used in the aeronautic. In this context, this thesis aims to study the behavior of anisotropic homogeneous materials, focusing on the influence of the main parameters mechanical characteristics of a material to better understand their effects. We focus on the Young's modulus (or modulus of elasticity), the module Coulomb (or shear modulus) and the Poisson's ratio, and values ​​in different directions. As expected, the Young's modulus in the direction normal to the contact plays an important role in determining the pressure profile. However, the influence of Young modulus in the plane tangent to the contact is not to neglect it also alters the shape of the contact area. The orientation of the material with respect to the contact is therefore a parameter to take into consideration, it can directly reduce or enhance the effect of Young's modulus in a direction privileged. The module Coulomb and Poisson's ratio were also analyzed. As a result they significantly affect the contact. These results are confirmed in the case of a coated solid, unlike the effects of coating and substrate can compensate. The impact properties of the coating will be even more important than it is thick. The scale of the contact relative to the materials used is also important on the pressure profiles. A comparison between the model anisotropic homogeneous and isotropic heterogeneous model have been performed. At mesoscopic scale, the composite is composed of a matrix with fibers that induce pressure peaks while at the macroscopic level, the composite material is seen as a homogeneous material, the pressure profiles are smoothed.

Technical textiles are increasingly being engineered and used in challenging applications, in areas such as safety, biomedical devices, architecture and others, where they must meet stringent demands including excellent and predictable load bearing capabilities. They also form the bases for one of the most widespread group of composite materials, fibre reinforced polymer-matrix composites (PMCs), which comprise materials made of stiff and strong fibres generally available in textile form and selected for their structural potential, combined with a polymer matrix that gives parts their shape. Manufacturing processes for PMCs and technical textiles, as well as parts and advanced textile structures must be engineered, ideally through simulation, and therefore diverse properties of the textiles, textile reinforcements and PMC materials must be available for predictive simulation. Knowing the detailed geometry of technical textiles is essential to predicting accurately the processing and performance properties of textiles and PMC parts. In turn, the geometry taken by a textile or a reinforcement textile is linked in an intricate manner to its constitutive behaviour. This thesis proposes, investigates and validates a general numerical tool for the integrated and comprehensive analysis of textile geometry and constitutive behaviour as required toward engineering applications featuring technical textiles and textile reinforcements. The tool shall be general with regards to the textiles modelled and the loading cases applied. Specifically, the work aims at fulfilling the following objectives: 1) developing and implementing dedicated simulation software for modelling textiles subjected to various load cases; 2) providing, through simulation, geometric descriptions for different textiles subjected to different load cases namely compaction, relaxation and shear; 3) predicting the constitutive behaviour of the textiles undergoing said load cases; 4) identifying parameters affecting the textile geometry and constitutive behaviour under evolving loading; 5) validating simulation results with experimental trials; and 6) demonstrating the applicability of the simulation procedure to textile reinforcements featuring large numbers of small fibres as used in PMCs. As a starting point, the effects of reinforcement configuration on the in-plane permeability of textile reinforcements, through-thickness thermal conductivity of PMCs and in-plane stiffness of unidirectional and bidirectional PMCs were quantified systematically and correlated with specific geometric parameters. Variability was quantified for each property at a constant fibre volume fraction. It was observed that variability differed strongly between properties; as such, the simulated behaviour can be related to variability levels seen in experimental measurements. The effects of the geometry of textile reinforcements on the aforementioned processing and performance properties of the textiles and PMCs made from these textiles was demonstrated and validated, but only for simple cases as thorough and credible geometric models were not available at the onset of this work. Outcomes of this work were published in a peer-reviewed journal [101]. Through this thesis it was demonstrated that predicting changes in textile geometry prior and during loading is feasible using the proposed particle-based modelling method. The particle-based modelling method relies on discrete mechanics and offers an alternative to more traditional methods based on continuum mechanics. Specifically it alleviates issues caused by large strains and management of intricate, evolving contact present in finite element simulations. The particle-based modelling method enables credible, intricate modelling of the geometry of textiles at the mesoscopic scale as well as faithful mechanical modelling under load. Changes to textile geometry and configuration due to the normal compaction pressure, stress relaxation, in-plane shear and other types of loads were successfully predicted. During simulation, particles were moved randomly until a stable state of minimum strain energy in the system was reached; as particles moved upon iteration, the configuration of fibres in the textile changed under constant boundary conditions. Then boundary conditions were altered corresponding to strains imposed on the textile, and the system was iterated again towards a new state of minimum strain energy. The Metropolis algorithm of the Monte Carlo method was adopted in this specific implementation. The method relies on a statistical approach implemented in computational algorithms. In addition to geometrical modelling, the proposed particle-based modelling method enables the prediction of major elements of the constitutive behaviour of textiles and textile reinforcements. In fact, prediction of the constitutive behaviour is integral to the prediction of the meso-scale geometry. Simulation results obtained from the proposed particle-based modelling method were validated experimentally for yarns, single-layer textiles and multi-layer textiles undergoing compaction. Validation work showed that the particle-based modelling method replicates reality very faithfully, and it also showed the suitability of including Gutowski's function along with Hertz' function for representing lateral compaction of yarns. The procedure and results were accepted in final form for publication in a peer reviewed journal [104]. The capability of the proposed particle-based modelling method towards replicating the time-dependent relaxation and reconfiguration of woven textiles subjected to compaction loading was investigated. The capability, which was demonstrated for single and double-layers of plain woven textiles, is intrinsic to the modelling method. The method is unique in the fact that in contrary to work previously reported in the literature, it models the compaction and the relaxation seamlessly in the same simulations and environment. This work is being finalised towards submission for publication in a peer reviewed journal [103]. The proposed particle-based modelling method was also used for modelling in-plane shear in woven textiles. Simulation results were validated experimentally for a single-layer plain woven textile. Validation work showed that the particle-based modelling method reproduces experimental data and published trends very well. A novel algorithm for modelling friction was introduced, leading to results being obtained from a significantly less computationally demanding procedure in these simulations. This work was submitted for publication in a peer reviewed journal [102]. Finally the thesis discusses early work towards the application of the method to carbon fibre fabrics through the description of expansion algorithm (EA) to be used in modelling textiles made of yarns featuring very large numbers of fibres. Furthermore, additional modelling work is presented towards further manufacturing process involving technical textiles, namely textile bending and punching. The latter part is presented as early steps towards future work.

The combined finite-discrete element method (FEM/DEM) has been used to simulate processes of brittle fracturing and associated seismicity. With the newly extended FEM/DEM algorithm, two topics involving rock mechanics and geophysics are investigated. In the first topic, a velocity-weakening law is implemented to investigate the initiation of frictional slip, and an innovative method that incorporates surface roughness with varying friction coefficients is introduced to examine the influences of surface roughness. Simulated results revealed detailed responses of stresses to the propagation of the slip front. In the second topic, acoustic activities induced in confined compression tests are simulated and quantitatively studied using the internal monitoring algorithm in FEM/DEM. It is shown that with increasing confinement, AE events are spatially more concentrated and temporally more separated, accompanied by a decreasing b-value. Moreover, interesting correlation between orientations of cracks and the mechanical behavior of the rock was observed.