Tailored mesoporous silica nanoparticles for controlled drug delivery: platform fabrication, targeted delivery, and computational design and analysis

Mesoporous silica nanoparticles (MSNs) are exceptionally promising drug carriers for controlled drug delivery systems because their morphology, pore structure, pore volume and pore size can be well tailored to obtain certain drug release profiles. Moreover, they possess the ability to specifically transport and deliver anti-cancer drugs when targeting molecules are properly grafted onto their surface. MSNs based drug delivery systems have the potential to revolutionize cancer therapy. This review provides a comprehensive overview of the fabrication, modification of MSNs and their applications in tumour-targeted delivery. In addition, the characterization and analysis of MSNs with computer aided strategies were described. The existing issues and future prospective concerning the applications of MSNs as drug carriers for controlled drug delivery systems were discussed.

Boron carbide reinforced aluminium matrix composite : physical, mechanical characterization and mathematical modelling

This paper investigates the manufacturing of aluminium-boron carbide composites using the stir casting method. Mechanical and physical properties tests to obtain hardness, ultimate tensile strength (UTS) and density are performed after solidification of specimens. The results show that hardness and tensile strength of aluminium based composite are higher than monolithic metal. Increasing the volume fraction of B4C, enhances the tensile strength and hardness of the composite; however over-loading of B4C caused particle agglomeration, rejection from molten metal and migration to slag. This phenomenon decreases the tensile strength and hardness of the aluminium based composite samples cast at 800 °C. For Al-15 vol% B4C samples, the ultimate tensile strength and Vickers hardness of the samples that were cast at 1000 °C, are the highest among all composites. To predict the mechanical properties of aluminium matrix composites, two key prediction modelling methods including Neural Network learned by Levenberg-Marquardt Algorithm (NN-LMA) and Thin Plate Spline (TPS) models are constructed based on experimental data. Although the results revealed that both mathematical models of mechanical properties of Al-B4C are reliable with a high level of accuracy, the TPS models predict the hardness and tensile strength values with less error compared to NN-LMA models.

Experimentally and coupled CFD/CSD assisted structural and aeroelastic modelling of the Javelin UAV outboard wing section

This study presents the procedure followed to make a prediction of the critical flutter speed for a composite UAV wing. At the beginning of the study, there was no information available on the materials used for the construction of the wing, and the wing internal structure was unknown. Ground vibration tests were performed in order to detect the structure’s natural frequencies and mode shapes. From tests, it was found that the wing possesses a high stiffness, presenting well separated first bending and torsional natural frequencies. Two finite element models were developed and matched to experimental results. It has been necessary to introduce some assumptions, due to the uncertainties regarding the structure. The matching process was based on natural frequencies’ sensitivity with respect to a change in the mechanical properties of the materials. Once experimental results were met, average material properties were also found. Aerodynamic coefficients for the wing were obtained by means of a CFD software. The same analysis was also conducted when the wing is deformed in its first four mode shapes. A first approximation for flutter critical speed was made with the classical V - g technique. Finally, wing’s aeroelastic behavior was simulated using a coupled CFD/CSD method, obtaining a more accurate flutter prediction. The CSD solver is based on the time integration of modal dynamic equations, requiring the extraction of mode shapes from the previously performed finite-element analysis. Results show that flutter onset is not a risk for the UAV, occurring at velocities well beyond its operative range.

¬FISH DISTRIBUTIONS IN LAKE ONTARIO’S EASTERN BASIN AND THE UPPER ST. LAWRENCE RIVER: AN ANALYSIS USING GIS AND OCCUPANCY MODELLING TECHNIQUES

Predictive models of species distributions are important tools for fisheries management. Unfortunately, these predictive models can be difficult to perform on large waterbodies where fish are difficult to detect and exhaustive sampling is not possible. In recent years the development of Geographic Information Systems (GIS) and new occupancy modelling techniques has improved our ability to predict distributions across landscapes as well as account for imperfect detection. I surveyed the nearshore fish community at 105 sites between Kingston, Ontario and Rockport, Ontario with the objective of modelling geographic and environmental characteristics associated with littoral fish distributions. Occupancy modelling was performed on Round Goby, Yellow perch, and Lepomis spp. Modelling with geographic and environmental covariates revealed the effect of shoreline exposure on nearshore habitat characteristics and the occupancy of Round Goby. Yellow Perch, and Lepomis spp. occupancy was most strongly associated negatively with distance to a wetland. These results are consistent with past research on large lake systems indicate the importance of wetlands and shoreline exposure in determining the fish community of the littoral zone. By examining 3 species with varying rates of occupancy and detection, this study was also able to demonstrate the variable utility of occupancy modelling.

积分偏移的计算几何与并行实现

The Second Round of Oil & Gas Exploration needs more precision imaging method, velocity vs. depth model and geometry description on Complicated Geological Mass. Prestack time migration on inhomogeneous media was the technical basic of velocity analysis, prestack time migration on Rugged surface, angle gather and multi-domain noise suppression. In order to realize this technique, several critical technical problems need to be solved, such as parallel computation, velocity algorithm on ununiform grid and visualization. The key problem is organic combination theories of migration and computational geometry. Based on technical problems of 3-D prestack time migration existing in inhomogeneous media and requirements from nonuniform grid, parallel process and visualization, the thesis was studied systematically on three aspects: Infrastructure of velocity varies laterally Green function traveltime computation on ununiform grid, parallel computational of kirchhoff integral migration and 3D visualization, by combining integral migration theory and Computational Geometry. The results will provide powerful technical support to the implement of prestack time migration and convenient compute infrastructure of wave number domain simulation in inhomogeneous media. The main results were obtained as follows: 1. Symbol of one way wave Lie algebra integral, phase and green function traveltime expressions were analyzed, and simple 2-D expression of Lie algebra integral symbol phase and green function traveltime in time domain were given in inhomogeneous media by using pseudo-differential operators’ exponential map and Lie group algorithm preserving geometry structure. Infrastructure calculation of five parts, including derivative, commutating operator, Lie algebra root tree, exponential map root tree and traveltime coefficients , was brought forward when calculating asymmetry traveltime equation containing lateral differential in 3-D by this method. 2. By studying the infrastructure calculation of asymmetry traveltime in 3-D based on lateral velocity differential and combining computational geometry, a method to build velocity library and interpolate on velocity library using triangulate was obtained, which fit traveltime calculate requirements of parallel time migration and velocity estimate. 3. Combining velocity library triangulate and computational geometry, a structure which was convenient to calculate differential in horizontal, commutating operator and integral in vertical was built. Furthermore, recursive algorithm, for calculating architecture on lie algebra integral and exponential map root tree (Magnus in Math), was build and asymmetry traveltime based on lateral differential algorithm was also realized. 4. Based on graph theory and computational geometry, a minimum cycle method to decompose area into polygon blocks, which can be used as topological representation of migration result was proposed, which provided a practical method to block representation and research to migration interpretation results. 5. Based on MPI library, a process of bringing parallel migration algorithm at arbitrary sequence traces into practical was realized by using asymmetry traveltime based on lateral differential calculation and Kirchhoff integral method. 6. Visualization of geological data and seismic data were studied by the tools of OpenGL and Open Inventor, based on computational geometry theory, and a 3D visualize system on seismic imaging data was designed.

3D haptic needle insertion simulator utilising an agent based spherical voxel model

This paper describes a technique for the real-time modeling of deformable tissue. Specifically geared towards needle insertion simulation, the low computational requirements of the model enable highly accurate haptic feedback to a user without introducing noticeable time delay or buzzing generally associated with haptic surgery simulation. Using a spherical voxel array combined with aspects of computational geometry and agent communication and interaction principals, the model is capable of providing haptic update rates of over 1000Hz with real-time visual feedback. Iterating through over 1000 voxels per millisecond to determine collision and haptic response while making use of Vieta’s Theorem for extraneous force culling.

Origamic design: uma nova forma de desenvolver produtos

During a long time, origami was associated with decoration and craft production of ornaments and figures. However, in the end of 20th century, it began to be studied by mathematicians who were looking for interrelationships between this art and science. Through disciplines like geometry, trigonometry, calculation and linear algebra, they generated a set of axioms and theorems that became possible specific conversion of origami in computational geometry and the development of several softwares. Thus, origami began to be applied in engineering and design studies of innovative product and the term “origamics” was created to demonstrate its interdisciplinary nature. In this article will be presented some works exploring the constructive principles of origami to contribute with the diffusion of origamics. In this way more professionals will be able to understand the scientific and technological potential of this art.

Improving shortest paths in the Delaunay triangulation

We study a problem about shortest paths in Delaunay triangulations. Given two nodes s; t in the Delaunay triangulation of a point set P, we look for a new point p that can be added, such that the shortest path from s to t in the Delaunay triangulation of P u{p} improves as much as possible. We study properties of the problem and give efficient algorithms to find such a point when the graph-distance used is Euclidean and for the link-distance. Several other variations of the problem are also discussed.

Computational analysis of laminated glass panels under blast loads: A comparison of two dimensional and three dimensional modelling approaches

This paper illustrates the use of finite element (FE) technique to investigate the behaviour of laminated glass (LG) panels under blast loads. Two and three dimensional (2D and 3D) modelling approaches available in LS-DYNA FE code to model LG panels are presented. Results from the FE analysis for mid-span deflection and principal stresses compared well with those from large deflection plate theory. The FE models are further validated using the results from a free field blast test on a LG panel. It is evident that both 2D and 3D LG models predict the experimental results with reasonable accuracy. The 3D LG models give slightly more accurate results but require considerably more computational time compared to the 2D LG models.

Modelling of arc welding : the importance of including the arc plasma in the computational domain

We present results of computational simulations of tungsten-inert-gas and metal-inert-gas welding. The arc plasma and the electrodes (including the molten weld pool when necessary) are included self-consistently in the computational domain. It is shown, using three examples, that it would be impossible to accurately estimate the boundary conditions on the weld-pool surface without including the arc plasma in the computational domain. First, we show that the shielding gas composition strongly affects the properties of the arc that influence the weld pool: heat flux density, current density, shear stress and arc pressure at the weld-pool surface. Demixing is found to be important in some cases. Second, the vaporization of the weld-pool metal and the diffusion of the metal vapour into the arc plasma are found to decrease the heat flux density and current density to the weld pool. Finally, we show that the shape of the wire electrode in metal-inert-gas welding has a strong influence on flow velocities in the arc and the pressure and shear stress at the weld-pool surface. In each case, we present evidence that the geometry and depth of the weld pool depend strongly on the properties of the arc.

Computational modelling of multi-physics and multi-scale processes in parallel

This paper provides an overview of the developing needs for simulation software technologies for the computational modelling of problems that involve combinations of interactions amongst varying physical phenomena over a variety of time and space scales. Computational modelling of such problems requires software tech1nologies that enable the mathematical description of the interacting physical phenomena together with the solution of the resulting suites of equations in a numerically consistent and compatible manner. This functionality requires the structuring of simulation modules for specific physical phenomena so that the coupling can be effectively represented. These multi-physics and multi-scale computations are very compute intensive and the simulation software must operate effectively in parallel if it is to be used in this context. An approach to these classes of multi-disciplinary simulation in parallel is described, with some key examples of application to2 challenging engineering problems.

Experimental and computational investigation of the roll forming process

One of the first questions to consider when designing a new roll forming line is the number of forming steps required to produce a profile. The number depends on material properties, the cross-section geometry and tolerance requirements, but the tool designer also wants to minimize the number of forming steps in order to reduce the investment costs for the customer. There are several computer aided engineering systems on the market that can assist the tool designing process. These include more or less simple formulas to predict deformation during forming as well as the number of forming steps. In recent years it has also become possible to use finite element analysis for the design of roll forming processes. The objective of the work presented in this thesis was to answer the following question: How should the roll forming process be designed for complex geometries and/or high strength steels? The work approach included both literature studies as well as experimental and modelling work. The experimental part gave direct insight into the process and was also used to develop and validate models of the process. Starting with simple geometries and standard steels the work progressed to more complex profiles of variable depth and width, made of high strength steels. The results obtained are published in seven papers appended to this thesis. In the first study (see paper 1) a finite element model for investigating the roll forming of a U-profile was built. It was used to investigate the effect on longitudinal peak membrane strain and deformation length when yield strength increases, see paper 2 and 3. The simulations showed that the peak strain decreases whereas the deformation length increases when the yield strength increases. The studies described in paper 4 and 5 measured roll load, roll torque, springback and strain history during the U-profile forming process. The measurement results were used to validate the finite element model in paper 1. The results presented in paper 6 shows that the formability of stainless steel (e.g. AISI 301), that in the cold rolled condition has a large martensite fraction, can be substantially increased by heating the bending zone. The heated area will then become austenitic and ductile before the roll forming. Thanks to the phenomenon of strain induced martensite formation, the steel will regain the martensite content and its strength during the subsequent plastic straining. Finally, a new tooling concept for profiles with variable cross-sections is presented in paper 7. The overall conclusions of the present work are that today, it is possible to successfully develop profiles of complex geometries (3D roll forming) in high strength steels and that finite element simulation can be a useful tool in the design of the roll forming process.

A computational approach to the reconstruction of surface geometry from early temple superstructures

Recovering the control or implicit geometry underlying temple architecture requires bringing together fragments of evidence from field measurements, relating these to mathematical and geometric descriptions in canonical texts and proposing "best-fit" constructive models. While scholars in the field have traditionally used manual methods, the innovative application of niche computational techniques can help extend the study of artefact geometry. This paper demonstrates the application of a hybrid computational approach to the problem of recovering the surface geometry of early temple superstructures. The approach combines field measurements of temples, close-range architectural photogrammetry, rule-based generation and parametric modelling. The computing of surface geometry comprises a rule-based global model governing the overall form of the superstructure, several local models for individual motifs using photogrammetry and an intermediate geometry model that combines the two. To explain the technique and the different models, the paper examines an illustrative example of surface geometry reconstruction based on studies undertaken on a tenth century stone superstructure from western India. The example demonstrates that a combination of computational methods yields sophisticated models of the constructive geometry underlying temple form and that these digital artefacts can form the basis for in depth comparative analysis of temples, arising out of similar techniques, spread over geography, culture and time.

Convergence analysis and validation of low cost distance metrics for computational cost reduction of the Iterative Closest Point algorithm

The Iterative Closest Point algorithm (ICP) is commonly used in engineering applications to solve the rigid registration problem of partially overlapped point sets which are pre-aligned with a coarse estimate of their relative positions. This iterative algorithm is applied in many areas such as the medicine for volumetric reconstruction of tomography data, in robotics to reconstruct surfaces or scenes using range sensor information, in industrial systems for quality control of manufactured objects or even in biology to study the structure and folding of proteins. One of the algorithm’s main problems is its high computational complexity (quadratic in the number of points with the non-optimized original variant) in a context where high density point sets, acquired by high resolution scanners, are processed. Many variants have been proposed in the literature whose goal is the performance improvement either by reducing the number of points or the required iterations or even enhancing the complexity of the most expensive phase: the closest neighbor search. In spite of decreasing its complexity, some of the variants tend to have a negative impact on the final registration precision or the convergence domain thus limiting the possible application scenarios. The goal of this work is the improvement of the algorithm’s computational cost so that a wider range of computationally demanding problems from among the ones described before can be addressed. For that purpose, an experimental and mathematical convergence analysis and validation of point-to-point distance metrics has been performed taking into account those distances with lower computational cost than the Euclidean one, which is used as the de facto standard for the algorithm’s implementations in the literature. In that analysis, the functioning of the algorithm in diverse topological spaces, characterized by different metrics, has been studied to check the convergence, efficacy and cost of the method in order to determine the one which offers the best results. Given that the distance calculation represents a significant part of the whole set of computations performed by the algorithm, it is expected that any reduction of that operation affects significantly and positively the overall performance of the method. As a result, a performance improvement has been achieved by the application of those reduced cost metrics whose quality in terms of convergence and error has been analyzed and validated experimentally as comparable with respect to the Euclidean distance using a heterogeneous set of objects, scenarios and initial situations.

Computationsl modelling of dimethyl ether separation and steam reforming in fluidized bed reactors

This study presents a computational fluid dynamic (CFD) study of Dimethyl Ether (DME) gas adsorptive separation and steam reforming (DME-SR) in a large scale Circulating Fluidized Bed (CFB) reactor. The CFD model is based on Eulerian-Eulerian dispersed flow and solved using commercial software (ANSYS FLUENT). Hydrogen is currently receiving increasing interest as an alternative source of clean energy and has high potential applications, including the transportation sector and power generation. Computational fluid dynamic (CFD) modelling has attracted considerable recognition in the engineering sector consequently leading to using it as a tool for process design and optimisation in many industrial processes. In most cases, these processes are difficult or expensive to conduct in lab scale experiments. The CFD provides a cost effective methodology to gain detailed information up to the microscopic level. The main objectives in this project are to: (i) develop a predictive model using ANSYS FLUENT (CFD) commercial code to simulate the flow hydrodynamics, mass transfer, reactions and heat transfer in a large scale dual fluidized bed system for combined gas separation and steam reforming processes (ii) implement a suitable adsorption models in the CFD code, through a user defined function, to predict selective separation of a gas from a mixture (iii) develop a model for dimethyl ether steam reforming (DME-SR) to predict hydrogen production (iv) carry out detailed parametric analysis in order to establish ideal operating conditions for future industrial application. The project has originated from a real industrial case problem in collaboration with the industrial partner Dow Corning (UK) and jointly funded by the Engineering and Physical Research Council (UK) and Dow Corning. The research examined gas separation by adsorption in a bubbling bed, as part of a dual fluidized bed system. The adsorption process was simulated based on the kinetics derived from the experimental data produced as part of a separate PhD project completed under the same fund. The kinetic model was incorporated in FLUENT CFD tool as a pseudo-first order rate equation; some of the parameters for the pseudo-first order kinetics were obtained using MATLAB. The modelling of the DME adsorption in the designed bubbling bed was performed for the first time in this project and highlights the novelty in the investigations. The simulation results were analysed to provide understanding of the flow hydrodynamic, reactor design and optimum operating condition for efficient separation. Bubbling bed validation by estimation of bed expansion and the solid and gas distribution from simulation agreed well with trends seen in the literatures. Parametric analysis on the adsorption process demonstrated that increasing fluidizing velocity reduced adsorption of DME. This is as a result of reduction in the gas residence time which appears to have much effect compared to the solid residence time. The removal efficiency of DME from the bed was found to be more than 88%. Simulation of the DME-SR in FLUENT CFD was conducted using selected kinetics from literature and implemented in the model using an in-house developed user defined function. The validation of the kinetics was achieved by simulating a case to replicate an experimental study of a laboratory scale bubbling bed by Vicente et al [1]. Good agreement was achieved for the validation of the models, which was then applied in the DME-SR in the large scale riser section of the dual fluidized bed system. This is the first study to use the selected DME-SR kinetics in a circulating fluidized bed (CFB) system and for the geometry size proposed for the project. As a result, the simulation produced the first detailed data on the spatial variation and final gas product in such an industrial scale fluidized bed system. The simulation results provided insight in the flow hydrodynamic, reactor design and optimum operating condition. The solid and gas distribution in the CFB was observed to show good agreement with literatures. The parametric analysis showed that the increase in temperature and steam to DME molar ratio increased the production of hydrogen due to the increased DME conversions, whereas the increase in the space velocity has been found to have an adverse effect. Increasing temperature between 200 oC to 350 oC increased DME conversion from 47% to 99% while hydrogen yield increased substantially from 11% to 100%. The CO2 selectivity decreased from 100% to 91% due to the water gas shift reaction favouring CO at higher temperatures. The higher conversions observed as the temperature increased was reflected on the quantity of unreacted DME and methanol concentrations in the product gas, where both decreased to very low values of 0.27 mol% and 0.46 mol% respectively at 350 °C. Increasing the steam to DME molar ratio from 4 to 7.68 increased the DME conversion from 69% to 87%, while the hydrogen yield increased from 40% to 59%. The CO2 selectivity decreased from 100% to 97%. The decrease in the space velocity from 37104 ml/g/h to 15394 ml/g/h increased the DME conversion from 87% to 100% while increasing the hydrogen yield from 59% to 87%. The parametric analysis suggests an operating condition for maximum hydrogen yield is in the region of 300 oC temperatures and Steam/DME molar ratio of 5. The analysis of the industrial sponsor’s case for the given flow and composition of the gas to be treated suggests that 88% of DME can be adsorbed from the bubbling and consequently producing 224.4t/y of hydrogen in the riser section of the dual fluidized bed system. The process also produces 1458.4t/y of CO2 and 127.9t/y of CO as part of the product gas. The developed models and parametric analysis carried out in this study provided essential guideline for future design of DME-SR at industrial level and in particular this work has been of tremendous importance for the industrial collaborator in order to draw conclusions and plan for future potential implementation of the process at an industrial scale.