Application of density functional theory to analysis of energetic heterogeneity and pore size distribution of activated carbons

A new approach based on the nonlocal density functional theory to determine pore size distribution (PSD) of activated carbons and energetic heterogeneity of the pore wall is proposed. The energetic heterogeneity is modeled with an energy distribution function (EDF), describing the distribution of solid-fluid potential well depth (this distribution is a Dirac delta function for an energetic homogeneous surface). The approach allows simultaneous determining of the PSD (assuming slit shape) and EDF from nitrogen or argon isotherms at their respective boiling points by using a set of local isotherms calculated for a range of pore widths and solid-fluid potential well depths. It is found that the structure of the pore wall surface significantly differs from that of graphitized carbon black. This could be attributed to defects in the crystalline structure of the surface, active oxide centers, finite size of the pore walls (in either wall thickness or pore length), and so forth. Those factors depend on the precursor and the process of carbonization and activation and hence provide a fingerprint for each adsorbent. The approach allows very accurate correlation of the experimental adsorption isotherm and leads to PSDs that are simpler and more realistic than those obtained with the original nonlocal density functional theory.

Strength analysis of steel-concrete composite beams in combined bending and shear

Despite experimental evidences, the contributions of the concrete slab and composite action to the vertical shear strength of simply supported steel-concrete composite beams are not considered in current design codes, which lead to conservative designs. In this paper, the finite element method is used to investigate the flexural and shear strengths of simply supported composite beams under combined bending and shear. A three-dimensional finite element model has been developed to account for geometric and material nonlinear behavior of composite beams, and verified by experimental results. The verified finite element model is than employed to quantify the contributions of the concrete slab and composite action to the moment and shear capacities of composite beams. The effect of the degree of shear connection on the vertical shear strength of deep composite beams loaded in shear is studied. Design models for vertical shear strength including contributions from the concrete slab and composite action and for the ultimate moment-shear interaction ate proposed for the design of simply supported composite beams in combined bending and shear. The proposed design models provide a consistent and economical design procedure for simply supported composite beams.

Analysis of cardiac ventricular wall motion based on a three-dimensional electromechanical biventricular model

This paper describes a biventricular model, which couples the electrical and mechanical properties of the heart, and computer simulations of ventricular wall motion and deformation by means of a biventricular model. In the constructed electromechanical model, the mechanical analysis was based on composite material theory and the finite-element method; the propagation of electrical excitation was simulated using an electrical heart model, and the resulting active forces were used to calculate ventricular wall motion. Regional deformation and Lagrangian strain tensors were calculated during the systole phase. Displacements, minimum principal strains and torsion angle were used to describe the motion of the two ventricles. The simulations showed that during the period of systole, (1) the right ventricular free wall moves towards the septum, and at the same time, the base and middle of the free wall move towards the apex, which reduces the volume of the right ventricle; the minimum principle strain (E3) is largest at the apex, then at the middle of the free wall and its direction is in the approximate direction of the epicardial muscle fibres; (2) the base and middle of the left ventricular free wall move towards the apex and the apex remains almost static; the torsion angle is largest at the apex; the minimum principle strain E3 is largest at the apex and its direction on the surface of the middle wall of the left ventricle is roughly in the fibre orientation. These results are in good accordance with results obtained from MR tagging images reported in the literature. This study suggests that such an electromechanical biventricular model has the potential to be used to assess the mechanical function of the two ventricles, and also could improve the accuracy ECG simulation when it is used in heart torso model-based body surface potential simulation studies.

Theoretical and numerical analysis of large-scale heat transfer problems with temperature-dependent pore-fluid densities

Purpose - In many scientific and engineering fields, large-scale heat transfer problems with temperature-dependent pore-fluid densities are commonly encountered. For example, heat transfer from the mantle into the upper crust of the Earth is a typical problem of them. The main purpose of this paper is to develop and present a new combined methodology to solve large-scale heat transfer problems with temperature-dependent pore-fluid densities in the lithosphere and crust scales. Design/methodology/approach - The theoretical approach is used to determine the thickness and the related thermal boundary conditions of the continental crust on the lithospheric scale, so that some important information can be provided accurately for establishing a numerical model of the crustal scale. The numerical approach is then used to simulate the detailed structures and complicated geometries of the continental crust on the crustal scale. The main advantage in using the proposed combination method of the theoretical and numerical approaches is that if the thermal distribution in the crust is of the primary interest, the use of a reasonable numerical model on the crustal scale can result in a significant reduction in computer efforts. Findings - From the ore body formation and mineralization points of view, the present analytical and numerical solutions have demonstrated that the conductive-and-advective lithosphere with variable pore-fluid density is the most favorite lithosphere because it may result in the thinnest lithosphere so that the temperature at the near surface of the crust can be hot enough to generate the shallow ore deposits there. The upward throughflow (i.e. mantle mass flux) can have a significant effect on the thermal structure within the lithosphere. In addition, the emplacement of hot materials from the mantle may further reduce the thickness of the lithosphere. Originality/value - The present analytical solutions can be used to: validate numerical methods for solving large-scale heat transfer problems; provide correct thermal boundary conditions for numerically solving ore body formation and mineralization problems on the crustal scale; and investigate the fundamental issues related to thermal distributions within the lithosphere. The proposed finite element analysis can be effectively used to consider the geometrical and material complexities of large-scale heat transfer problems with temperature-dependent fluid densities.

Pore size distribution analysis of activated carbons: Application of density functional theory using nongraphitized carbon black as a reference system

The application of nonlocal density functional theory (NLDFT) to determine pore size distribution (PSD) of activated carbons using a nongraphitized carbon black, instead of graphitized thermal carbon black, as a reference system is explored. We show that in this case nitrogen and argon adsorption isotherms in activated carbons are precisely correlated by the theory, and such an excellent correlation would never be possible if the pore wall surface was assumed to be identical to that of graphitized carbon black. It suggests that pore wall surfaces of activated carbon are closer to that of amorphous solids because of defects of crystalline lattice, finite pore length, and the presence of active centers.. etc. Application of the NLDFT adapted to amorphous solids resulted in quantitative description of N-2 and Ar adsorption isotherms on nongraphitized carbon black BP280 at their respective boiling points. In the present paper we determined solid-fluid potentials from experimental adsorption isotherms on nongraphitized carbon black and subsequently used those potentials to model adsorption in slit pores and generate a corresponding set of local isotherms, which we used to determine the PSD functions of different activated carbons. (c) 2005 Elsevier Ltd. All rights reserved.

Analysis of transient eddy currents in MRI using a cylindrical FDTD method

Most magnetic resonance imaging (MRI) spatial encoding techniques employ low-frequency pulsed magnetic field gradients that undesirably induce multiexponentially decaying eddy currents in nearby conducting structures of the MRI system. The eddy currents degrade the switching performance of the gradient system, distort the MRI image, and introduce thermal loads in the cryostat vessel and superconducting MRI components. Heating of superconducting magnets due to induced eddy currents is particularly problematic as it offsets the superconducting operating point, which can cause a system quench. A numerical characterization of transient eddy current effects is vital for their compensation/control and further advancement of the MRI technology as a whole. However, transient eddy current calculations are particularly computationally intensive. In large-scale problems, such as gradient switching in MRI, conventional finite-element method (FEM)-based routines impose very large computational loads during generation/solving of the system equations. Therefore, other computational alternatives need to be explored. This paper outlines a three-dimensional finite-difference time-domain (FDTD) method in cylindrical coordinates for the modeling of low-frequency transient eddy currents in MRI, as an extension to the recently proposed time-harmonic scheme. The weakly coupled Maxwell's equations are adapted to the low-frequency regime by downscaling the speed of light constant, which permits the use of larger FDTD time steps while maintaining the validity of the Courant-Friedrich-Levy stability condition. The principal hypothesis of this work is that the modified FDTD routine can be employed to analyze pulsed-gradient-induced, transient eddy currents in superconducting MRI system models. The hypothesis is supported through a verification of the numerical scheme on a canonical problem and by analyzing undesired temporal eddy current effects such as the B-0-shift caused by actively shielded symmetric/asymmetric transverse x-gradient head and unshielded z-gradient whole-body coils operating in proximity to a superconducting MRI magnet.

Coupled thermal, structural and vibrational analysis of a hypersonic engine for flight test

This paper describes a relatively simple and quick method for implementing aerodynamic heating models into a finite element code for non-linear transient thermal-structural and thermal-structural-vibrational analyses of a Mach 10 generic HyShot scramjet engine. The thermal-structural-vibrational response of the engine was studied for the descent trajectory from 60 to 26 km. Aerodynamic heating fluxes, as a function of spatial position and time for varying trajectory points, were implemented in the transient heat analysis. Additionally, the combined effect of varying dynamic pressure and thermal loads with altitude was considered. This aero-thermal-structural analysis capability was used to assess the temperature distribution, engine geometry distortion and yielding of the structural material due to aerodynamic heating during the descent trajectory, and for optimising the wall thickness, nose radius of leading edge, etc. of the engine intake. A structural vibration analysis was also performed following the aero-thermal-structural analysis to determine the changes in natural frequencies of the structural vibration modes that occur at the various temperatures associated with the descent trajectory. This analysis provides a unique and relatively simple design strategy for predicting and mitigating the thermal-structural-vibrational response of hypersonic engines. (C) 2006 Elsevier SAS. All rights reserved.

Motion analysis of right ventricular wall based on an electromechanical biventricular model

Based on our previously developed electrical heart model, an electromechanical biventricular model, which couples the electrical property and mechanical property of the heart, was constructed and the right ventricular wall motion and deformation was simulated using this model. The model was developed on the basis of composite material theory and finite element method. The excitation propagation was simulated by electrical heart model, and the resultant active forces were used to study the ventricular wall motion during systole. The simulation results show that: (1) The right ventricular free wall moves towards the septum, and at the same time, the base and middle of free wall move towards the apex, which reduce the volume of right ventricle; (2) The minimum principle strain (E3) is largest at the apex, then at the middle of free wall, and its direction is in the approximate direction of epicardial muscle fibers. These results are in good accordance with solutions obtained from MR tagging images. It suggests that such electromechanical biventricular model can be used to assess the mechanical function of two ventricles.

Issues of robustness and high dimensionality in cluster analysis

Finite mixture models are being increasingly used to model the distributions of a wide variety of random phenomena. While normal mixture models are often used to cluster data sets of continuous multivariate data, a more robust clustering can be obtained by considering the t mixture model-based approach. Mixtures of factor analyzers enable model-based density estimation to be undertaken for high-dimensional data where the number of observations n is very large relative to their dimension p. As the approach using the multivariate normal family of distributions is sensitive to outliers, it is more robust to adopt the multivariate t family for the component error and factor distributions. The computational aspects associated with robustness and high dimensionality in these approaches to cluster analysis are discussed and illustrated.

Programs as paths: An approach to timing constraint analysis

A program can be decomposed into a set of possible execution paths. These can be described in terms of primitives such as assignments, assumptions and coercions, and composition operators such as sequential composition and nondeterministic choice as well as finitely or infinitely iterated sequential composition. Some of these paths cannot possibly be followed (they are dead or infeasible), and they may or may not terminate. Decomposing programs into paths provides a foundation for analyzing properties of programs. Our motivation is timing constraint analysis of real-time programs, but the same techniques can be applied in other areas such as program testing. In general the set of execution paths for a program is infinite. For timing analysis we would like to decompose a program into a finite set of subpaths that covers all possible execution paths, in the sense that we only have to analyze the subpaths in order to determine suitable timing constraints that cover all execution paths.

Failure analysis of cold-formed steel sections

The purlin-sheeting system has been the subject of numerous theoretical and experimental investigations over the past 30 years, but the complexity of the problem has led to great difficulty in developing a sound and general model. The primary aim of the thesis is to investigate the failure behaviours of cold-formed zed and channel sections for use in purlin-sheeting systems. Both the energy method and finite strip method are used to develop an approach to investigate cold-formed zed and channel section beams with partial-lateral restraint from the metal sheeting when subjected to a uniformly distributed transverse load. The stress analysis of cold-formed zed and channel section beams with partially-lateral restraint from the metal sheeting when subjected to a uniformly distributed transverse load is investigated firstly by using the analytical model based on the energy method in which the restraint actions of the sheeting are modelled by using two springs representing the translational and rotational restraints. The numerical results have showed that the two springs have significantly different influences on the stresses of the beams. The influence of the two springs has also been found to depend on the anti-sag bar and the position of the loading line. A novel method is presented for analysing the elastic local buckling behaviour of cold-formed zed and channel section beams with partial-lateral restraint from metal sheeting when subjected to a uniformly distributed transverse load, which is carried out by inputting the cross sectional stresses with the largest compressive stress into the finite strip analysis. By using the presented novel method, individual influences of warning stress, partially lateral restraints from the sheeting and the dimensions of the cross section and position of the loading line on the buckling behaviour are investigated.

Computer analysis of large civil engineering structures

The finite element method is now well established among engineers as being an extremely useful tool in the analysis of problems with complicated boundary conditions. One aim of this thesis has been to produce a set of computer algorithms capable of efficiently analysing complex three dimensional structures. This set of algorithms has been designed to permit much versatility. Provisions such as the use of only those parts of the system which are relevant to a given analysis and the facility to extend the system by the addition of new elements are incorporate. Five element types have been programmed, these are, prismatic members, rectangular plates, triangular plates and curved plates. The 'in and out of plane' stiffness matrices for a curved plate element are derived using the finite element technique. The performance of this type of element is compared with two other theoretical solutions as well as with a set of independent experimental observations. Additional experimental work was then carried out by the author to further evaluate the acceptability of this element. Finally the analysis of two large civil engineering structures, the shell of an electrical precipitator and a concrete bridge, are presented to investigate the performance of the algorithms. Comparisons are made between the computer time, core store requirements and the accuracy of the analysis, for the proposed system and those of another program.

Orbit and altimetric corrections for the ERS satellites through analysis of single and dual satellite crossovers

Due to the failure of PRARE the orbital accuracy of ERS-1 is typically 10-15 cm radially as compared to 3-4cm for TOPEX/Poseidon. To gain the most from these simultaneous datasets it is necessary to improve the orbital accuracy of ERS-1 so that it is commensurate with that of TOPEX/Poseidon. For the integration of these two datasets it is also necessary to determine the altimeter and sea state biases for each of the satellites. Several models for the sea state bias of ERS-1 are considered by analysis of the ERS-1 single satellite crossovers. The model adopted consists of the sea state bias as a percentage of the significant wave height, namely 5.95%. The removal of ERS-1 orbit error and recovery of an ERS-1 - TOPEX/Poseidon relative bias are both achieved by analysis of dual crossover residuals. The gravitational field based radial orbit error is modelled by a finite Fourier expansion series with the dominant frequencies determined by analysis of the JGM-2 co-variance matrix. Periodic and secular terms to model the errors due to atmospheric density, solar radiation pressure and initial state vector mis-modelling are also solved for. Validation of the dataset unification consists of comparing the mean sea surface topographies and annual variabilities derived from both the corrected and uncorrected ERS-1 orbits with those derived from TOPEX/Poseidon. The global and regional geographically fixed/variable orbit errors are also analysed pre and post correction, and a significant reduction is noted. Finally the use of dual/single satellite crossovers and repeat pass data, for the calibration of ERS-2 with respect to ERS-1 and TOPEX/Poseidon is shown by calculating the ERS-1/2 sea state and relative biases.

Kineto-elastodynamic analysis of high-speed four-bar mechanism

This thesis addresses the kineto-elastodynamic analysis of a four-bar mechanism running at high-speed where all links are assumed to be flexible. First, the mechanism, at static configurations, is considered as structure. Two methods are used to model the system, namely the finite element method (FEM) and the dynamic stiffness method. The natural frequencies and mode shapes at different positions from both methods are calculated and compared. The FEM is used to model the mechanism running at high-speed. The governing equations of motion are derived using Hamilton's principle. The equations obtained are a set of stiff ordinary differential equations with periodic coefficients. A model is developed whereby the FEM and the dynamic stiffness method are used conjointly to provide high-precision results with only one element per link. The principal concern of the mechanism designer is the behaviour of the mechanism at steady-state. Few algorithms have been developed to deliver the steady-state solution without resorting to costly time marching simulation. In this study two algorithms are developed to overcome the limitations of the existing algorithms. The superiority of the new algorithms is demonstrated. The notion of critical speeds is clarified and a distinction is drawn between "critical speeds", where stresses are at a local maximum, and "unstable bands" where the mechanism deflections will grow boundlessly. Floquet theory is used to assess the stability of the system. A simple method to locate the critical speeds is derived. It is shown that the critical speeds of the mechanism coincide with the local maxima of the eigenvalues of the transition matrix with respect to the rotational speed of the mechanism.

Vibration analysis of a printed circuit board

The reliability of the printed circuit board assembly under dynamic environments, such as those found onboard airplanes, ships and land vehicles is receiving more attention. This research analyses the dynamic characteristics of the printed circuit board (PCB) supported by edge retainers and plug-in connectors. By modelling the wedge retainer and connector as providing simply supported boundary condition with appropriate rotational spring stiffnesses along their respective edges with the aid of finite element codes, accurate natural frequencies for the board against experimental natural frequencies are obtained. For a PCB supported by two opposite wedge retainers and a plug-in connector and with its remaining edge free of any restraint, it is found that these real supports behave somewhere between the simply supported and clamped boundary conditions and provide a percentage fixity of 39.5% more than the classical simply supported case. By using an eigensensitivity method, the rotational stiffnesses representing the boundary supports of the PCB can be updated effectively and is capable of representing the dynamics of the PCB accurately. The result shows that the percentage error in the fundamental frequency of the PCB finite element model is substantially reduced from 22.3% to 1.3%. The procedure demonstrated the effectiveness of using only the vibration test frequencies as reference data when the mode shapes of the original untuned model are almost identical to the referenced modes/experimental data. When using only modal frequencies in model improvement, the analysis is very much simplified. Furthermore, the time taken to obtain the experimental data will be substantially reduced as the experimental mode shapes are not required.In addition, this thesis advocates a relatively simple method in determining the support locations for maximising the fundamental frequency of vibrating structures. The technique is simple and does not require any optimisation or sequential search algorithm in the analysis. The key to the procedure is to position the necessary supports at positions so as to eliminate the lower modes from the original configuration. This is accomplished by introducing point supports along the nodal lines of the highest possible mode from the original configuration, so that all the other lower modes are eliminated by the introduction of the new or extra supports to the structure. It also proposes inspecting the average driving point residues along the nodal lines of vibrating plates to find the optimal locations of the supports. Numerical examples are provided to demonstrate its validity. By applying to the PCB supported on its three sides by two wedge retainers and a connector, it is found that a single point constraint that would yield maximum fundamental frequency is located at the mid-point of the nodal line, namely, node 39. This point support has the effect of increasing the structure's fundamental frequency from 68.4 Hz to 146.9 Hz, or 115% higher.