Time-multiscale methods for the simulation of slow transport problems in atomistic systems

En esta tesis presentamos una teoría adaptada a la simulación de fenómenos lentos de transporte en sistemas atomísticos. En primer lugar, desarrollamos el marco teórico para modelizar colectividades estadísticas de equilibrio. A continuación, lo adaptamos para construir modelos de colectividades estadísticas fuera de equilibrio. Esta teoría reposa sobre los principios de la mecánica estadística, en particular el principio de máxima entropía de Jaynes, utilizado tanto para sistemas en equilibrio como fuera de equilibrio, y la teoría de las aproximaciones del campo medio. Expresamos matemáticamente el problema como un principio variacional en el que maximizamos una entropía libre, en lugar de una energía libre. La formulación propuesta permite definir equivalentes atomísticos de variables macroscópicas como la temperatura y la fracción molar. De esta forma podemos considerar campos macroscópicos no uniformes. Completamos el marco teórico con reglas de cuadratura de Monte Carlo, gracias a las cuales obtenemos modelos computables. A continuación, desarrollamos el conjunto completo de ecuaciones que gobiernan procesos de transporte. Deducimos la desigualdad de disipación entrópica a partir de fuerzas y flujos termodinámicos discretos. Esta desigualdad nos permite identificar la estructura que deben cumplir los potenciales cinéticos discretos. Dichos potenciales acoplan las tasas de variación en el tiempo de las variables microscópicas con las fuerzas correspondientes. Estos potenciales cinéticos deben ser completados con una relación fenomenológica, del tipo definido por la teoría de Onsanger. Por último, aportamos validaciones numéricas. Con ellas ilustramos la capacidad de la teoría presentada para simular propiedades de equilibrio y segregación superficial en aleaciones metálicas. Primero, simulamos propiedades termodinámicas de equilibrio en el sistema atomístico. A continuación evaluamos la habilidad del modelo para reproducir procesos de transporte en sistemas complejos que duran tiempos largos con respecto a los tiempos característicos a escala atómica. ABSTRACT In this work, we formulate a theory to address simulations of slow time transport effects in atomic systems. We first develop this theoretical framework in the context of equilibrium of atomic ensembles, based on statistical mechanics. We then adapt it to model ensembles away from equilibrium. The theory stands on Jaynes' maximum entropy principle, valid for the treatment of both, systems in equilibrium and away from equilibrium and on meanfield approximation theory. It is expressed in the entropy formulation as a variational principle. We interpret atomistic equivalents of macroscopic variables such as the temperature and the molar fractions, wich are not required to be uniform, but can vary from particle to particle. We complement this theory with Monte Carlo summation rules for further approximation. In addition, we provide a framework for studying transport processes with the full set of equations driving the evolution of the system. We first derive a dissipation inequality for the entropic production involving discrete thermodynamic forces and fluxes. This discrete dissipation inequality identifies the adequate structure for discrete kinetic potentials which couple the microscopic field rates to the corresponding driving forces. Those kinetic potentials must finally be expressed as a phenomenological rule of the Onsanger Type. We present several validation cases, illustrating equilibrium properties and surface segregation of metallic alloys. We first assess the ability of a simple meanfield model to reproduce thermodynamic equilibrium properties in systems with atomic resolution. Then, we evaluate the ability of the model to reproduce a long-term transport process in complex systems.

Variational Stereo Imaging of Oceanic Waves with Statistical Constraints

An image processing observational technique for the stereoscopic reconstruction of the wave form of oceanic sea states is developed. The technique incorporates the enforcement of any given statistical wave law modeling the quasi Gaussianity of oceanic waves observed in nature. The problem is posed in a variational optimization framework, where the desired wave form is obtained as the minimizer of a cost functional that combines image observations, smoothness priors and a weak statistical constraint. The minimizer is obtained combining gradient descent and multigrid methods on the necessary optimality equations of the cost functional. Robust photometric error criteria and a spatial intensity compensation model are also developed to improve the performance of the presented image matching strategy. The weak statistical constraint is thoroughly evaluated in combination with other elements presented to reconstruct and enforce constraints on experimental stereo data, demonstrating the improvement in the estimation of the observed ocean surface.

Offshore stereo measurements of gravity waves: classical epipolar and novel variational techniques

Stereo video techniques are effective for estimating the space-time wave dynamics over an area of the ocean. Indeed, a stereo camera view allows retrieval of both spatial and temporal data whose statistical content is richer than that of time series data retrieved from point wave probes. Classical epipolar techniques and modern variational methods are reviewed to reconstruct the sea surface from the stereo pairs sequentially in time. Current improvements of the variational methods are presented.

Space-time Reconstruction of Oceanic Sea States via Variational Stereo Methods

We present a remote sensing observational method for the measurement of the spatio-temporal dynamics of ocean waves. Variational techniques are used to recover a coherent space-time reconstruction of oceanic sea states given stereo video imagery. The stereoscopic reconstruction problem is expressed in a variational optimization framework. There, we design an energy functional whose minimizer is the desired temporal sequence of wave heights. The functional combines photometric observations as well as spatial and temporal regularizers. A nested iterative scheme is devised to numerically solve, via 3-D multigrid methods, the system of partial differential equations resulting from the optimality condition of the energy functional. The output of our method is the coherent, simultaneous estimation of the wave surface height and radiance at multiple snapshots. We demonstrate our algorithm on real data collected off-shore. Statistical and spectral analysis are performed. Comparison with respect to an existing sequential method is analyzed.

Asymmetries and shortages of the network neutrality principle: What could neutrality achieve?

The debate on network neutrality has reached sufficient notoriety to eliminate the need for detailed explanation. A simple definition will suffice: “network neutrality” is understood as the principle by which the owners of broadband networks would not be allowed to establish any type of discrimination or preference over the traffic transmitted through them

A Variational Stereo Method for the Three-Dimensional Reconstruction of Ocean Waves

We develop a novel remote sensing technique for the observation of waves on the ocean surface. Our method infers the 3-D waveform and radiance of oceanic sea states via a variational stereo imagery formulation. In this setting, the shape and radiance of the wave surface are given by minimizers of a composite energy functional that combines a photometric matching term along with regularization terms involving the smoothness of the unknowns. The desired ocean surface shape and radiance are the solution of a system of coupled partial differential equations derived from the optimality conditions of the energy functional. The proposed method is naturally extended to study the spatiotemporal dynamics of ocean waves and applied to three sets of stereo video data. Statistical and spectral analysis are carried out. Our results provide evidence that the observed omnidirectional wavenumber spectrum S(k) decays as k-2.5 is in agreement with Zakharov's theory (1999). Furthermore, the 3-D spectrum of the reconstructed wave surface is exploited to estimate wave dispersion and currents.

A mathematical framework for finite strain elastoplastic consolidation. Part 1: Balance laws, variational formulation, and linearization

A mathematical formulation for finite strain elasto plastic consolidation of fully saturated soil media is presented. Strong and weak forms of the boundary-value problem are derived using both the material and spatial descriptions. The algorithmic treatment of finite strain elastoplasticity for the solid phase is based on multiplicative decomposition and is coupled with the algorithm for fluid flow via the Kirchhoff pore water pressure. Balance laws are written for the soil-water mixture following the motion of the soil matrix alone. It is shown that the motion of the fluid phase only affects the Jacobian of the solid phase motion, and therefore can be characterized completely by the motion of the soil matrix. Furthermore, it is shown from energy balance consideration that the effective, or intergranular, stress is the appropriate measure of stress for describing the constitutive response of the soil skeleton since it absorbs all the strain energy generated in the saturated soil-water mixture. Finally, it is shown that the mathematical model is amenable to consistent linearization, and that explicit expressions for the consistent tangent operators can be derived for use in numerical solutions such as those based on the finite element method.

Co2 capture in power plants-using the oxy-combustion principle

In the C02 capture from power generation, the energy penalties for the capture are one of the main challenges. Nowadays, the post-combustion methods have energy penalties 10wer than the oxy combustion and pre-combustion technologies. One of the main disadvantages of the post combustion method is the fact that the capture ofC02at atmospheric pressure requires quite big equipment for the high flow rates of flue gas, and the 10w partial pressure of the CO2generates an important 10ss of energy. The A1lam cyc1e presented for NETPOWER gives high efficiencies in the power production and 10w energy penalties. A simulation of this cyc1e is made together with a simulation of power plants with pre-combustion and post-combustion capture and without capture for natural gas and forcoa1. The simulations give 10wer efficiencies than the proposed for NETPOWER For natural gas the efficiency is 52% instead of the 59% presented, and 33% instead of51% in the case of using coal as fuel. Are brought to light problems in the CO2compressor due the high flow ofC02that is compressed unti1300 bar to be recyc1ed into the combustor.

Space-time ocean wave measurement using variational stereo vision systems

Remote sensing imaging systems for the measurement of oceanic sea states have recently attracted renovated attention. Imaging technology is economical, non-invasive and enables a better understanding of the space-time dynamics of ocean waves over an area rather than at selected point locations of previous monitoring methods (buoys, wave gauges, etc.). We present recent progress in space-time measurement of ocean waves using stereo vision systems on offshore platforms. Both traditional disparity-based systems and modern elevation-based ones are presented in a variational optimization framework: the main idea is to pose the stereoscopic reconstruction problem of the surface of the ocean in a variational setting and design an energy functional whose minimizer is the desired temporal sequence of wave heights. The functional combines photometric observations as well as spatial and temporal smoothness priors. Disparity methods estimate the disparity between images as an intermediate step toward retrieving the depth of the waves with respect to the cameras, whereas elevation methods estimate the ocean surface displacements directly in 3-D space. Both techniques are used to measure ocean waves from real data collected at offshore platforms in the Black Sea (Crimean Peninsula, Ukraine) and the Northern Adriatic Sea (Venice coast, Italy). Then, the statistical and spectral properties of the resulting observed waves are analyzed. We show the advantages and disadvantages of the presented stereo vision systems and discuss the improvement of their performance in critical issues such as the robustness of the camera calibration in spite of undesired variations of the camera parameters.

Accuracy estimates based on multifield variational principles

Recent developments to fit the so called Free Formulation into a variational framework have suggested the possibility of introducing a new category of error estimates for finite element computations. Such error estimates are based on differences between certain multifield functionals, which give the same value for the true solution. In the present paper the formulation of some estimates of this kind is introduced for elasticity and plate bending problems, and several examples of their performance are discussed. The observed numerical behavior of the new accuracy measures seems to be acceptable from an engineering point of view. However, further numerical experimentation is still needed to establish practical tolerance levels for real problems.

Hoshin Kanri. Principle Centered Leadership

The purpose of this paper is to sketch the outlines of what will, hopefully become my PhD thesis: the proposal of an evolutional leadership behavioral pattern, Hoshin Kanri, that enables process owners in organizations attain alignment by achieving their goals while increasing trust. ! I intend to develop such a behavioral pattern or “proper way” 善道 1 by adopting a network perspective over two organizational dimensions: process dimension and process owner dimension. In both dimensions I will propose measures of their topological structure and functionality. From there I will propose quantifiable characteristics that will help me enunciate several hypothesis about their dynamical and evolutional characteristics. I intend to test these hypothesis in the field and report the results to enable others to challenge this research.

On the harmonic analysis of cup anemometer rotation speed: A principle to monitor performance and maintenance status of rotating meteorological sensors

The calibration results of one anemometer equipped with several rotors, varying their size, were analyzed. In each case, the 30-pulses pert turn output signal of the anemometer was studied using Fourier series decomposition and correlated with the anemometer factor (i.e., the anemometer transfer function). Also, a 3-cup analytical model was correlated to the data resulting from the wind tunnel measurements. Results indicate good correlation between the post-processed output signal and the working condition of the cup anemometer. This correlation was also reflected in the results from the proposed analytical model. With the present work the possibility of remotely checking cup anemometer status, indicating the presence of anomalies and, therefore, a decrease on the wind sensor reliability is revealed.

Joint 4-D variational stereo reconstruction and camera calibration refinement for oceanic sea state measurements

Validating modern oceanographic theories using models produced through stereo computer vision principles has recently emerged. Space-time (4-D) models of the ocean surface may be generated by stacking a series of 3-D reconstructions independently generated for each time instant or, in a more robust manner, by simultaneously processing several snapshots coherently in a true ?4-D reconstruction.? However, the accuracy of these computer-vision-generated models is subject to the estimations of camera parameters, which may be corrupted under the influence of natural factors such as wind and vibrations. Therefore, removing the unpredictable errors of the camera parameters is necessary for an accurate reconstruction. In this paper, we propose a novel algorithm that can jointly perform a 4-D reconstruction as well as correct the camera parameter errors introduced by external factors. The technique is founded upon variational optimization methods to benefit from their numerous advantages: continuity of the estimated surface in space and time, robustness, and accuracy. The performance of the proposed algorithm is tested using synthetic data produced through computer graphics techniques, based on which the errors of the camera parameters arising from natural factors can be simulated.