MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

In this work, we introduce the Object Kinetic Monte Carlo (OKMC) simulator MMonCa and simulate the defect evolution in three different materials. We start by explaining the theory of OKMC and showing some details of how such theory is implemented by creating generic structures and algorithms in the objects that we want to simulate. Then we successfully reproduce simulated results for defect evolution in iron, silicon and tungsten using our simulator and compare with available experimental data and similar simulations. The comparisons validate MMonCa showing that it is powerful and flexible enough to be customized and used to study the damage evolution of defects in a wide range of solid materials.

Diffusion of Eco-innovations: exploring the literature

In recent years, the importance of the management of eco-innovations has been growing, more in practice than in academia. However, although in the literature there are already some evidences focussed on management of eco-innovations, there is no comprehensive review on the knowledge base of diffusion of eco-innovations. This paper provides a current overview of the existing body of literature, identifying the most active scholars and relevant publications in this field, and deepening in the major disciplines and research streams. Results show that the theory of diffusion of innovations which provided the philosophical underpinnings of how innovations are diffused is not the main knowledge base to explain the diffusion of eco-innovations. Lead market hypothesis, sustainable transitions and the ecological modernization appear as the initial base of the cognitive platform that can contribute to the understanding of diffusion of eco-innovations.

On ergodic least-squares estimators of the generalized diffusion coefficient for fractional Brownian motion

We analyse a class of estimators of the generalized diffusion coefficient for fractional Brownian motion Bt of known Hurst index H, based on weighted functionals of the single time square displacement. We show that for a certain choice of the weight function these functionals possess an ergodic property and thus provide the true, ensemble-averaged, generalized diffusion coefficient to any necessary precision from a single trajectory data, but at expense of a progressively higher experimental resolution. Convergence is fastest around H ? 0.30, a value in the subdiffusive regime.

Lifetime improvement after phosphorous diffusion gettering on upgraded metallurgical grade silicon

Wide experimental evidence of the phosphorus diffusion gettering beneficial effect on solar grade silicon is found by measuring electron effective lifetime and interstitial iron concentration in as-grown and post processed samples from two ingots of upgraded metallurgical grade silicon produced by Ferrosolar. Results after two different P-diffusion processes are compared: P emitter diffusion at 850ºC followed by fast cool-down (called “standard process”) or followed by slow cool-down (called “extended process”). It is shown that final lifetimes of this low cost material are in the range of those obtained with conventional material. The extended process can be beneficial for wafers with specific initial distribution and concentration of iron, e.g. materials with high concentration of big Fe precipitates, while for other cases the standard process is enough efficient. An analysis based on the comparison of measured lifetime and dissolved iron concentration with theoretical calculations helps to infer the initial iron distribution and concentration, and according to that, choose the more effective type of gettering.

Functional characterization of Rhizobium leguminosarum bv. viciae DmeRF, a cation diffusion facilitator system involved in nickel and cobalt resistance

In prokaryotes, nickel is an essential element participating in the structure of enzymes involved in multiple cellular processes. Nickel transport is a challenge for microorganisms since, although essential, high levels of this metal inside the cell are toxic. For this reason, bacteria have developed high-affinity nickel transporters as well as nickel-specific detoxification systems. Ultramafic soils, and soils contaminated with heavy metals are excellent sources of nickel resistant bacteria. Molecular analysis of strains isolated in the habitats has revealed novel genetic systems involved in adaptation to such hostile conditions.

Identification and analysis of a nickel-inducible cation diffusion facilitator-NiCoT combined system in Rhizobium leguminosarum bv. viciae

Nickel, like other transition metals, can be toxic to cells even at moderate concentration (low microM range) by displacing essential metals from their native binding sites or by generating reactive oxygen species that cause oxidative DNA damage. For this reason, cells have evolved mechanisms to deal with excess nickel. Efflux systems include members of the Resistance-Nodulation-cell Division (RND) protein family, P-type ATPases, cation diffusion facilitators (CDF) and other resistance factors. Nickel-specific exporters have been characterized in Cupravidus metallidurans, Helicobacter pylori, Achromobacter xylosoxidans, Serratia marcenses and Escherichia coli.

On a comparison method to reaction-diffusion systems and its applications to chemotaxis

In this paper we consider a general system of reaction-diffusion equations and introduce a comparison method to obtain qualitative properties of its solutions. The comparison method is applied to study the stability of homogeneous steady states and the asymptotic behavior of the solutions of different systems with a chemotactic term. The theoretical results obtained are slightly modified to be applied to the problems where the systems are coupled in the differentiated terms and / or contain nonlocal terms. We obtain results concerning the global stability of the steady states by comparison with solutions of Ordinary Differential Equations.

Flammability conditions for ultra-lean hydrogen premixed combustion based on flame-ball analyses

It has been reasoned that the structures of strongly cellular flames in very lean mixtures approach an array of flame balls, each burning as if it were isolated, thereby indicating a connection between the critical conditions required for existence of steady flame balls and those necessary for occurrence of self-sustained premixed combustion. This is the starting assumption of the present study, in which structures of near-limit steady sphericosym-metrical flame balls are investigated with the objective of providing analytic expressions for critical combustion conditions in ultra-lean hydrogen-oxygen mixtures diluted with N2 and water vapor. If attention were restricted to planar premixed flames, then the lean-limit mole fraction of H2 would be found to be roughly ten percent, more than twice the observed flammability limits, thereby emphasizing the relevance of the flame-ball phenomena. Numerical integrations using detailed models for chemistry and radiation show that a onestep chemical-kinetic reduced mechanism based on steady-state assumptions for all chemical intermediates, together with a simple, optically thin approximation for water-vapor radiation, can be used to compute near-limit fuel-lean flame balls with excellent accuracy. The previously developed one-step reaction rate includes a crossover temperature that determines in the first approximation a chemical-kinetic lean limit below which combustión cannot occur, with critical conditions achieved when the diffusion-controlled radiation-free peak temperature, computed with account taken of hydrogen Soret diffusion, is equal to the crossover temperature. First-order corrections are found by activation-energy asymptotics in a solution that involves a near-field radiation-free zone surrounding a spherical flame sheet, together with a far-field radiation-conduction balance for the temperature profile. Different scalings are found depending on whether or not the surrounding atmosphere contains wáter vapor, leading to different analytic expressions for the critical conditions for flame-ball existence, which give results in very good agreement with those obtained by detailed numerical computations.

Diffusion of photovoltaic in Germany: roles of policy, system suppliers and adopters

In some countries photovoltaic (PV) technology is at a stage of development at which it can compete with conventional electricity sources. A case in point is Germany where PV market has reached a mature stage. As a manifest of this, the German government has recently reduced the feed-in-tariff, which had been the strongest driver of PV diffusion. This development raises a fundamental question: Why would potential adopters be motivated to adopt PV when feed-in tariff diminishes? The point of departure for the literature on diffusion of PV has been on the effect of subsidies but little attention has paid to adopter motives when the policy support is scaled down. This paper presents an in-depth analysis of the adopter motives for photovoltaic applications. Anchored in an extensive exploratory case study we provide an encompassing explanation of roles of policy, adopters and system suppliers on diffusion of PV.

Effects of radiation losses on very lean methane/air flames propagating upward in a vertical tube

The stationary upward propagation of a very lean methane/air flame in a long vertical tube open at the bottom and closed at the top is simulated numerically using a single overall chemical reaction to model combustion and assuming an optically thin gas and a transparent or non-reflecting tube wall to approximately account for radiation losses from CO2CO2 and H2OH2O. Buoyancy plays a dominant role in the propagation of these flames and causes a large region of low velocity of the burnt gas relative to the flame to appear below the flame front when the equivalence ratio is decreased. The size of this region scales with the radius of the tube, and its presence enhances the effect of radiation losses, which would be otherwise negligible for a standard flammability tube, given the small concentration of radiating species. Heat conduction is found to be important in the low velocity region and to lead to a conduction flux from the flame to the burnt gas that causes extinction at the flame tip for a value of the equivalence ratio near the flammability limit experimentally measured in the standard tube. The effect of radiation losses decreases with the radius of the tube. Numerical results and order-of-magnitude estimates show that, in the absence of radiation, a very lean flame front fails to propagate only after recirculation of the burnt gas extends to its reaction region and drastically changes its structure. This condition is not realized for the standard flammability tube, but it seems to account for the flammability limit measured in a tube of about half the radius of the standard tube.

A multi-level analysis of innovation diffusion: The case of solar photovoltaic systems in Germany and the disillusion of grid parity

¿Suministrarán las fuentes de energía renovables toda la energía que el mundo necesita algún día? Algunos argumentan que sí, mientras que otros dicen que no. Sin embargo, en algunas regiones del mundo, la producción de electricidad a través de fuentes de energía renovables ya está en una etapa prometedora de desarrollo en la que su costo de generación de electricidad compite con fuentes de electricidad convencionales, como por ejemplo la paridad de red. Este logro ha sido respaldado por el aumento de la eficiencia de la tecnología, la reducción de los costos de producción y, sobre todo, los años de intervenciones políticas de apoyo financiero. La difusión de los sistemas solares fotovoltaicos (PV) en Alemania es un ejemplo relevante. Alemania no sólo es el país líder en términos de capacidad instalada de sistemas fotovoltaicos (PV) en todo el mundo, sino también uno de los países pioneros donde la paridad de red se ha logrado recientemente. No obstante, podría haber una nube en el horizonte. La tasa de difusión ha comenzado a declinar en muchas regiones. Además, las empresas solares locales – que se sabe son importantes impulsores de la difusión – han comenzado a enfrentar dificultades para manejar sus negocios. Estos acontecimientos plantean algunas preguntas importantes: ¿Es ésta una disminución temporal en la difusión? ¿Los adoptantes continuarán instalando sistemas fotovoltaicos? ¿Qué pasa con los modelos de negocio de las empresas solares locales? Con base en el caso de los sistemas fotovoltaicos en Alemania a través de un análisis multinivel y dos revisiones literarias complementarias, esta tesis doctoral extiende el debate proporcionando riqueza múltiple de datos empíricos en un conocimiento de contexto limitado. El primer análisis se basa en la perspectiva del adoptante, que explora el nivel "micro" y el proceso social que subyace a la adopción de los sistemas fotovoltaicos. El segundo análisis es una perspectiva a nivel de empresa, que explora los modelos de negocio de las empresas y sus roles impulsores en la difusión de los sistemas fotovoltaicos. El tercero análisis es una perspectiva regional, la cual explora el nivel "meso", el proceso social que subyace a la adopción de sistemas fotovoltaicos y sus técnicas de modelado. Los resultados incluyen implicaciones tanto para académicos como políticos, no sólo sobre las innovaciones en energía renovable relativas a la paridad de red, sino también, de manera inductiva, sobre las innovaciones ambientales impulsadas por las políticas que logren la competitividad de costes. ABSTRACT Will renewable energy sources supply all of the world energy needs one day? Some argue yes, while others say no. However, in some regions of the world, the electricity production through renewable energy sources is already at a promising stage of development at which their electricity generation costs compete with conventional electricity sources’, i.e., grid parity. This achievement has been underpinned by the increase of technology efficiency, reduction of production costs and, above all, years of policy interventions of providing financial support. The diffusion of solar photovoltaic (PV) systems in Germany is an important frontrunner case in point. Germany is not only the top country in terms of installed PV systems’ capacity worldwide but also one of the pioneer countries where the grid parity has recently been achieved. However, there might be a cloud on the horizon. The diffusion rate has started to decline in many regions. In addition, local solar firms – which are known to be important drivers of diffusion – have started to face difficulties to run their businesses. These developments raise some important questions: Is this a temporary decline on diffusion? Will adopters continue to install PV systems? What about the business models of the local solar firms? Based on the case of PV systems in Germany through a multi-level analysis and two complementary literature reviews, this PhD Dissertation extends the debate by providing multiple wealth of empirical details in a context-limited knowledge. The first analysis is based on the adopter perspective, which explores the “micro” level and the social process underlying the adoption of PV systems. The second one is a firm-level perspective, which explores the business models of firms and their driving roles in diffusion of PV systems. The third one is a regional perspective, which explores the “meso” level, i.e., the social process underlying the adoption of PV systems and its modeling techniques. The results include implications for both scholars and policymakers, not only about renewable energy innovations at grid parity, but also in an inductive manner, about policy-driven environmental innovations that achieve the cost competiveness.

Image processing methods for human brain connectivity analysis from in-vivo diffusion MRI

The structural connectivity of the brain is considered to encode species-wise and subject-wise patterns that will unlock large areas of understanding of the human brain. Currently, diffusion MRI of the living brain enables to map the microstructure of tissue, allowing to track the pathways of fiber bundles connecting the cortical regions across the brain. These bundles are summarized in a network representation called connectome that is analyzed using graph theory. The extraction of the connectome from diffusion MRI requires a large processing flow including image enhancement, reconstruction, segmentation, registration, diffusion tracking, etc. Although a concerted effort has been devoted to the definition of standard pipelines for the connectome extraction, it is still crucial to define quality assessment protocols of these workflows. The definition of quality control protocols is hindered by the complexity of the pipelines under test and the absolute lack of gold-standards for diffusion MRI data. Here we characterize the impact on structural connectivity workflows of the geometrical deformation typically shown by diffusion MRI data due to the inhomogeneity of magnetic susceptibility across the imaged object. We propose an evaluation framework to compare the existing methodologies to correct for these artifacts including whole-brain realistic phantoms. Additionally, we design and implement an image segmentation and registration method to avoid performing the correction task and to enable processing in the native space of diffusion data. We release PySDCev, an evaluation framework for the quality control of connectivity pipelines, specialized in the study of susceptibility-derived distortions. In this context, we propose Diffantom, a whole-brain phantom that provides a solution to the lack of gold-standard data. The three correction methodologies under comparison performed reasonably, and it is difficult to determine which method is more advisable. We demonstrate that susceptibility-derived correction is necessary to increase the sensitivity of connectivity pipelines, at the cost of specificity. Finally, with the registration and segmentation tool called regseg we demonstrate how the problem of susceptibility-derived distortion can be overcome allowing data to be used in their original coordinates. This is crucial to increase the sensitivity of the whole pipeline without any loss in specificity.

Finite Element Model of the Innovation Diffusion: An Application to Photovoltaic Systems

This paper presents a Finite Element Model, which has been used for forecasting the diffusion of innovations in time and space. Unlike conventional models used in diffusion literature, the model considers the spatial heterogeneity. The implementation steps of the model are explained by applying it to the case of diffusion of photovoltaic systems in a local region in southern Germany. The applied model is based on a parabolic partial differential equation that describes the diffusion ratio of photovoltaic systems in a given region over time. The results of the application show that the Finite Element Model constitutes a powerful tool to better understand the diffusion of an innovation as a simultaneous space-time process. For future research, model limitations and possible extensions are also discussed.

A subgrid viscosity Lagrance-Galerkin method for convection-diffusion problems

We present and analyze a subgrid viscosity Lagrange-Galerk in method that combines the subgrid eddy viscosity method proposed in W. Layton, A connection between subgrid scale eddy viscosity and mixed methods. Appl. Math. Comp., 133: 14 7-157, 2002, and a conventional Lagrange-Galerkin method in the framework of P1⊕ cubic bubble finite elements. This results in an efficient and easy to implement stabilized method for convection dominated convection diffusion reaction problems. Numerical experiments support the numerical analysis results and show that the new method is more accurate than the conventional Lagrange-Galerkin one.

Classical solutions for a logarithmic fractional diffusion equation

We prove global existence and uniqueness of strong solutions to the logarithmic porous medium type equation with fractional diffusion ?tu + (?)1/2 log(1 + u) = 0, posed for x ? R, with nonnegative initial data in some function space of LlogL type. The solutions are shown to become bounded and C? smooth in (x, t) for all positive times. We also reformulate this equation as a transport equation with nonlocal velocity and critical viscosity, a topic of current relevance. Interesting functional inequalities are involved.