A New Deformation Theory with Strain Gradient Effects

A new phenomenological deformation theory with strain gradient effects is proposed. This theory, which belongs to nonlinear elasticity, fits within the framework of general couple stress theory and involves a single material length scale l. In the present theory three rotational degrees of freedom omega(i) are introduced in addition to the conventional three translational degrees of freedom u(i). omega(i) has no direct dependence upon ui and is called the micro-rotation, i.e. the material rotation theta(i) plus the particle relative rotation. The strain energy density is assumed to only be a function of the strain tensor and the overall curvature tensor, which results in symmetric Cauchy stresses. Minimum potential principle is developed for the strain gradient deformation theory version. In the limit of vanishing 1, it reduces to the conventional counterparts: J(2) deformation theory. Equilibrium equations, constitutive relations and boundary conditions are given in details. Comparisons between the present theory and the theory proposed by Shizawa and Zbib (Shizawa, K., Zbib, H.M., 1999. A thermodynamical theory gradient elastoplasticity with dislocation density Censor: fundamentals. Int. J. Plast. 15, 899) are given. With the same hardening law as Fleck et al. (Fleck, N.A., Muller, G.H., Ashby, M.F., Hutchinson, JW., 1994 Strain gradient plasticity: theory and experiment. Acta Metall. Mater 42, 475), the new strain gradient deformation theory is used to investigate two typical examples, i.e. thin metallic wire torsion and ultra-thin metallic beam bend. The results are compared with those given by Fleck et al, 1994 and Stolken and Evans (Stolken, J.S., Evans, A.G., 1998. A microbend test method for measuring the plasticity length scale. Acta Mater. 46, 5109). In addition, it is explained for a unit cell that the overall curvature tensor produced by the overall rotation vector is the work conjugate of the overall couple stress tensor. (C) 2002 Elsevier Science Ltd. All rights reserved.

Synchronization of modified Chua's circuit with x vertical bar x vertical bar function

This paper considers the chaos synchronization of the modified Chua's circuit with x vertical bar x vertical bar function. We firstly show that a couple of the modified Chua systems with different parameters and initial conditions can be synchronized using active control when the values of parameters both in drive system and response system are known aforehand. Furthermore, based on Lyapunov stability theory we propose an adaptive active control approach to make the states of two identical Chua systems with unknown constant parameters asymptotically synchronized. Moreover the designed controller is independent of those unknown parameters. Numerical simulations are given to validate the proposed synchronization approach.

Bending solution of high-order refined shear deformation-theory for rectangular composite plates

A new high-order refined shear deformation theory based on Reissner's mixed variational principle in conjunction with the state- space concept is used to determine the deflections and stresses for rectangular cross-ply composite plates. A zig-zag shaped function and Legendre polynomials are introduced to approximate the in-plane displacement distributions across the plate thickness. Numerical results are presented with different edge conditions, aspect ratios, lamination schemes and loadings. A comparison with the exact solutions obtained by Pagano and the results by Khdeir indicates that the present theory accurately estimates the in-plane responses.

The kinetic-theory for dilute solid liquid 2-phase flow

On the basis of a brief review of the continuum theory for macroscopic descriptions and the kinetic theory for microscopic descriptions in solid/liquid two-phase flows, some suggestions are presented, i.e. the solid phase may be described by the Boltzmann equation and the liquid phase still be described by conservation laws in the continuum theory. Among them the action force on the particles by the liquid fluid is a coupling factor which connects the phases. For dilute steady solid/liquid two-phase flows, the particle velocity distribution function can be derived by analogy with the procedures in the kinetic theory of gas molecules for the equilibrium state instead of being assumed, as previous investigators did. This done, more detailed information, such as the velocity probability density distribution, mean velocity distribution and fluctuating intensity etc. can be obtained directly from the particle velocity distribution function or from its integration. Experiments have been performed for dilute solid/liquid two-phase flow in a 4 x 6 cm2 sized circulating square pipe system by means of laser Doppler anemometry so that the theories can be examined. The comparisons show that the theories agree very well with all the measured data.

A general theory on media with randomly distributed inclusions .1. The average field behaviors

In this paper, a theory is developed to calculate the average strain field in the materials with randomly distributed inclusions. Many previous researches investigating the average field behaviors were based upon Mori and Tanaka's idea. Since they were restricted to studying those materials with uniform distributions of inclusions they did not need detailed statistical information of random microstructures, and could use the volume average to replace the ensemble average. To study more general materials with randomly distributed inclusions, the number density function is introduced in formulating the average field equation in this research. Both uniform and nonuniform distributions of inclusions are taken into account in detail.

Kinetic theory for particle concentration distribution in two phase flow

The results of experiments in open channels and closed pipelines show two kinds of patterns for the vertical distribution of particle concentration (i.e., pattern I and pattern II). The former shows a pattern of maximum concentration at some location above the bottom and the downward decay of the concentration below the location. The latter always shows an increase of the particle concentration downward over the whole vertical, with the maximum value at the bottom. Many investigations were made on the pattern II, but few were made on pattern I. In this paper, a particle velocity distribution function is first obtained in the equilibrium state or in dilute steady state for the particle in two-phase flows, then a theoretical model for the particle concentration distribution is derived from the kinetic theory. More attention is paid to the predictions of the concentration distribution of pattern I and comparisons of the present model are made with the data measured by means of laser doppler anemometry (LDA). Very good agreements are obtained between the measured and calculated results.

Approximate theory of natural-convection with small grashof number

To gain some insight into the behaviour of low-gravity flows in the material processing in space, an approximate theory has been developed for the convective motion of fluids with a small Grashof number Gr. The expansion of the variables into a series of Gr reduces the Boussinesq equation to a system of weakly coupled linearly inhomogeneous equations. Moreover, the analogy concept is proposed and utilized in the study of the plate bending problems in solid mechanics. Two examples are investigated in detail, i. e. the 2-dimensional steady flows in either circular or square infinite closed cylinder, which is horizontally imposed at a specified temperature of linear distribution on the boundaries. The results for stream function ψ, velocity u and temperature T are provided. The analysis of the influences of some parameters such as the Grashof number Gr and the Prandtl number Pr, on motions will lead to several interesting conclusions. The theory seems to be useful for seeking for an analytical solutions. At least, it will greatly simplify the complicated problems originally governed by the Navier-Stokes equation including buoyancy. It is our hope that the theory might be applicable to unsteady or 3-dimensional cases in future.

A Supply Function Competition Model for the Spanish Wholesale Electricity Market

We model the Spanish wholesale market as a multiplant linear supply function competition model. According to the theory, the larger generators should have supply curves for each plant which are to the left of the supply curves of plants owned by smaller generators. We test this prediction for fuel plants using data from the Spanish Market Operator (OMEL) from May 2001 to December 2003. Our results indicate that the prediction of the model holds.

An extension of the two dimensional JKR theory to the case with a large contact width

In the Hertz and JKR theories, parabolic assumptions for the rounded profiles of the sphere or cylinder are adopted under the condition that the contact radius (width) should be very small compared to the radius of the sphere or cylinder. However, a large contact radius (width) is often found in experiments even under a zero external loading. We aim at extending the plane strain JKR theory to the case with a large contact width. The relation between the external loading and the contact width is given. Solutions for the Hertz, JKR and rounded-profile cases are compared and analyzed. It is found that when the ratio of a/R is approximately larger than about 0.4, the parabolic assumptions in the Hertz and JKR theories are no longer valid and the exact rounded profile function should be used.

Sensor networks for geospatial event detection - theory and applications

This thesis presents theories, analyses, and algorithms for detecting and estimating parameters of geospatial events with today's large, noisy sensor networks. A geospatial event is initiated by a significant change in the state of points in a region in a 3-D space over an interval of time. After the event is initiated it may change the state of points over larger regions and longer periods of time. Networked sensing is a typical approach for geospatial event detection. In contrast to traditional sensor networks comprised of a small number of high quality (and expensive) sensors, trends in personal computing devices and consumer electronics have made it possible to build large, dense networks at a low cost. The changes in sensor capability, network composition, and system constraints call for new models and algorithms suited to the opportunities and challenges of the new generation of sensor networks. This thesis offers a single unifying model and a Bayesian framework for analyzing different types of geospatial events in such noisy sensor networks. It presents algorithms and theories for estimating the speed and accuracy of detecting geospatial events as a function of parameters from both the underlying geospatial system and the sensor network. Furthermore, the thesis addresses network scalability issues by presenting rigorous scalable algorithms for data aggregation for detection. These studies provide insights to the design of networked sensing systems for detecting geospatial events. In addition to providing an overarching framework, this thesis presents theories and experimental results for two very different geospatial problems: detecting earthquakes and hazardous radiation. The general framework is applied to these specific problems, and predictions based on the theories are validated against measurements of systems in the laboratory and in the field.

The theory of long distance electron transfer reactions

The rate of electron transport between distant sites was studied. The rate depends crucially on the chemical details of the donor, acceptor, and surrounding medium. These reactions involve electron tunneling through the intervening medium and are, therefore, profoundly influenced by the geometry and energetics of the intervening molecules. The dependence of rate on distance was considered for several rigid donor-acceptor "linkers" of experimental importance. Interpretation of existing experiments and predictions for new experiments were made.

The electronic and nuclear motion in molecules is correlated. A Born-Oppenheimer separation is usually employed in quantum chemistry to separate this motion. Long distance electron transfer rate calculations require the total donor wave function when the electron is very far from its binding nuclei. The Born-Oppenheimer wave functions at large electronic distance are shown to be qualitatively wrong. A model which correctly treats the coupling was proposed. The distance and energy dependence of the electron transfer rate was determined for such a model.

Advanced density functional theory methods for materials science

In this work we chiefly deal with two broad classes of problems in computational materials science, determining the doping mechanism in a semiconductor and developing an extreme condition equation of state. While solving certain aspects of these questions is well-trodden ground, both require extending the reach of existing methods to fully answer them. Here we choose to build upon the framework of density functional theory (DFT) which provides an efficient means to investigate a system from a quantum mechanics description.

Zinc Phosphide (Zn₃P₂) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn₃P₂ and act as 'electron sinks', nullifying the desired doping and lowering the fermi-level back towards the p-type regime. Going forward, this insight provides clues to fabricating useful zinc phosphide based devices. In addition, the methodology developed for this work can be applied to further doping studies in other systems.

Accurate determination of high pressure and temperature equations of state is fundamental in a variety of fields. However, it is often very difficult to cover a wide range of temperatures and pressures in an laboratory setting. Here we develop methods to determine a multi-phase equation of state for Ta through computation. The typical means of investigating thermodynamic properties is via ’classical’ molecular dynamics where the atomic motion is calculated from Newtonian mechanics with the electronic effects abstracted away into an interatomic potential function. For our purposes, a ’first principles’ approach such as DFT is useful as a classical potential is typically valid for only a portion of the phase diagram (i.e. whatever part it has been fit to). Furthermore, for extremes of temperature and pressure quantum effects become critical to accurately capture an equation of state and are very hard to capture in even complex model potentials. This requires extending the inherently zero temperature DFT to predict the finite temperature response of the system. Statistical modelling and thermodynamic integration is used to extend our results over all phases, as well as phase-coexistence regions which are at the limits of typical DFT validity. We deliver the most comprehensive and accurate equation of state that has been done for Ta. This work also lends insights that can be applied to further equation of state work in many other materials.

Kinetic theory of normal quantum fluids

Close to equilibrium, a normal Bose or Fermi fluid can be described by an exact kinetic equation whose kernel is nonlocal in space and time. The general expression derived for the kernel is evaluated to second order in the interparticle potential. The result is a wavevector- and frequency-dependent generalization of the linear Uehling-Uhlenbeck kernel with the Born approximation cross section.

The theory is formulated in terms of second-quantized phase space operators whose equilibrium averages are the n-particle Wigner distribution functions. Convenient expressions for the commutators and anticommutators of the phase space operators are obtained. The two-particle equilibrium distribution function is analyzed in terms of momentum-dependent quantum generalizations of the classical pair distribution function h(k) and direct correlation function c(k). The kinetic equation is presented as the equation of motion of a two -particle correlation function, the phase space density-density anticommutator, and is derived by a formal closure of the quantum BBGKY hierarchy. An alternative derivation using a projection operator is also given. It is shown that the method used for approximating the kernel by a second order expansion preserves all the sum rules to the same order, and that the second-order kernel satisfies the appropriate positivity and symmetry conditions.

A variational framework for spectral discretization of the density matrix in Kohn Sham density functional theory

Kohn-Sham density functional theory (KSDFT) is currently the main work-horse of quantum mechanical calculations in physics, chemistry, and materials science. From a mechanical engineering perspective, we are interested in studying the role of defects in the mechanical properties in materials. In real materials, defects are typically found at very small concentrations e.g., vacancies occur at parts per million, dislocation density in metals ranges from $10^{10} m^{-2}$ to $10^{15} m^{-2}$, and grain sizes vary from nanometers to micrometers in polycrystalline materials, etc. In order to model materials at realistic defect concentrations using DFT, we would need to work with system sizes beyond millions of atoms. Due to the cubic-scaling computational cost with respect to the number of atoms in conventional DFT implementations, such system sizes are unreachable. Since the early 1990s, there has been a huge interest in developing DFT implementations that have linear-scaling computational cost. A promising approach to achieving linear-scaling cost is to approximate the density matrix in KSDFT. The focus of this thesis is to provide a firm mathematical framework to study the convergence of these approximations. We reformulate the Kohn-Sham density functional theory as a nested variational problem in the density matrix, the electrostatic potential, and a field dual to the electron density. The corresponding functional is linear in the density matrix and thus amenable to spectral representation. Based on this reformulation, we introduce a new approximation scheme, called spectral binning, which does not require smoothing of the occupancy function and thus applies at arbitrarily low temperatures. We proof convergence of the approximate solutions with respect to spectral binning and with respect to an additional spatial discretization of the domain. For a standard one-dimensional benchmark problem, we present numerical experiments for which spectral binning exhibits excellent convergence characteristics and outperforms other linear-scaling methods.

Logarithmic Potential Theory on Riemann Surfaces

We develop a logarithmic potential theory on Riemann surfaces which generalizes logarithmic potential theory on the complex plane. We show the existence of an equilibrium measure and examine its structure. This leads to a formula for the structure of the equilibrium measure which is new even in the plane. We then use our results to study quadrature domains, Laplacian growth, and Coulomb gas ensembles on Riemann surfaces. We prove that the complement of the support of the equilibrium measure satisfies a quadrature identity. Furthermore, our setup allows us to naturally realize weak solutions of Laplacian growth (for a general time-dependent source) as an evolution of the support of equilibrium measures. When applied to the Riemann sphere this approach unifies the known methods for generating interior and exterior Laplacian growth. We later narrow our focus to a special class of quadrature domains which we call Algebraic Quadrature Domains. We show that many of the properties of quadrature domains generalize to this setting. In particular, the boundary of an Algebraic Quadrature Domain is the inverse image of a planar algebraic curve under a meromorphic function. This makes the study of the topology of Algebraic Quadrature Domains an interesting problem. We briefly investigate this problem and then narrow our focus to the study of the topology of classical quadrature domains. We extend the results of Lee and Makarov and prove (for n ≥ 3) c ≤ 5n-5, where c and n denote the connectivity and degree of a (classical) quadrature domain. At the same time we obtain a new upper bound on the number of isolated points of the algebraic curve corresponding to the boundary and thus a new upper bound on the number of special points. In the final chapter we study Coulomb gas ensembles on Riemann surfaces.