Theory of laser-induced ultrafast structural changes in solids

The present thesis is a contribution to the study of laser-solid interaction. Despite the numerous applications resulting from the recent use of laser technology, there is still a lack of satisfactory answers to theoretical questions regarding the mechanism leading to the structural changes induced by femtosecond lasers in materials. We provide here theoretical approaches for the description of the structural response of different solids (cerium, samarium sulfide, bismuth and germanium) to femtosecond laser excitation. Particular interest is given to the description of the effects of the laser pulse on the electronic systems and changes of the potential energy surface for the ions. Although the general approach of laser-excited solids remains the same, the potential energy surface which drives the structural changes is calculated with different theoretical models for each material. This is due to the difference of the electronic properties of the studied systems. We use the Falicov model combined with an hydrodynamic method to study photoinduced phase changes in cerium. The local density approximation (LDA) together with the Hubbard-type Hamiltonian (LDA+U) in the framework of density functional theory (DFT) is used to describe the structural properties of samarium sulfide. We parametrize the time-dependent potential energy surface (calculated using DFT+ LDA) of bismuth on which we perform quantum dynamical simulations to study the experimentally observed amplitude collapse and revival of coherent $A_{1g}$ phonons. On the basis of a time-dependent potential energy surface calculated from a non-orthogonal tight binding Hamiltonian, we perform molecular dynamics simulation to analyze the time evolution (coherent phonons, ultrafast nonthermal melting) of germanium under laser excitation. The thermodynamic equilibrium properties of germanium are also reported. With the obtained results we are able to give many clarifications and interpretations of experimental results and also make predictions.

The role of organic farming for food security: local nexus with a global view

A convergence of factors has made food security one of the most important global issues. It has been the core concept of the Milan Expo 2015, whose title, Feeding the Planet, Energy for Life, embodied the challenge to provide the world’s growing population with a sustainable, secure supply of safe, nutritious, and affordable high-quality food using less land with lower inputs. Meeting the food security agenda using current agricultural production techniques cannot be achieved without serious degradation to the environment, including soil degradation, loss of biodiversity and climate change. Organic farming is seen as a solution to the challenge of sustainable food production, as it provides more nutritious food, with less or no pesticide residues and lower use of inputs. A limit of organic farming is its restricted capability of producing food compared to conventional agriculture, thus being an inefficient approach to food production and to food security. The authors maintain, on the basis of a scientific literature review, that organic soils tend to retain the physical, chemical and biological properties over the long term, while maintaining stable levels of productivity and thereby ensuring long-term food production and safety. Furthermore, the productivity gap of organic crops may be worked out by further investment in research and in particular into diversification techniques. Moreover, strong scientific evidence indicates that organic agricultural systems deliver greater ecosystem services and social benefits.

Análisis al Proceso de Titulación Minera en Colombia desde TOC (Theory Of Constraints)

El incumplimiento reiterado de la normatividad y políticas relacionadas con los tiempos de respuesta del proceso de contratación minera del país, desarrollado actualmente por la recién creada Agencia Nacional de Minería ANM, ha suscitado que la administración del recurso minero no se realice bajo los principios de eficiencia, eficacia, economía y celeridad. Estas debilidades manifiestas provocan represamientos en la resolución de trámites, congelación de áreas para contratar, sobrecostos, demoras en los tiempos de respuesta establecidos por la normatividad vigente y trae como consecuencia incertidumbre en los inversionistas mineros y pérdidas por concepto de recaudo de canon superficiario, entre otras. El objetivo del presente trabajo de investigación consiste en analizar el proceso de titulación minera de Colombia a partir de la filosofía de mejora continua desarrollado en la teoría de restricciones TOC (Theory Of Constraints), para poder identificar cuáles son los cuellos de botella que no permiten que el proceso fluya de manera adecuada y proponer alternativas de mejora, que con su implementación exploten y subordinen la limitaciones al sistema.

Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions

This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ahead in the correct characterization of weakly bound complexes and, (b) to shed light the understanding of the actual implications of the basis set extension effects in the ab intio calculations and contribute to the BSSE debate. The existing BSSE-correction procedures are deeply analyzed, compared, validated and, if necessary, improved. A new interpretation of the counterpoise (CP) method is used in order to define counterpoise-corrected descriptions of the molecular complexes. This novel point of view allows for a study of the BSSE-effects not only in the interaction energy but also on the potential energy surface and, in general, in any property derived from the molecular energy and its derivatives A program has been developed for the calculation of CP-corrected geometry optimizations and vibrational frequencies, also using several counterpoise schemes for the case of molecular clusters. The method has also been implemented in Gaussian98 revA10 package. The Chemical Hamiltonian Approach (CHA) methodology has been also implemented at the RHF and UHF levels of theory for an arbitrary number interacting systems using an algorithm based on block-diagonal matrices. Along with the methodological development, the effects of the BSSE on the properties of molecular complexes have been discussed in detail. The CP and CHA methodologies are used for the determination of BSSE-corrected molecular complexes properties related to the Potential Energy Surfaces and molecular wavefunction, respectively. First, the behaviour of both BSSE-correction schemes are systematically compared at different levels of theory and basis sets for a number of hydrogen-bonded complexes. The Complete Basis Set (CBS) limit of both uncorrected and CP-corrected molecular properties like stabilization energies and intermolecular distances has also been determined, showing the capital importance of the BSSE correction. Several controversial topics of the BSSE correction are addressed as well. The application of the counterpoise method is applied to internal rotational barriers. The importance of the nuclear relaxation term is also pointed out. The viability of the CP method for dealing with charged complexes and the BSSE effects on the double-well PES blue-shifted hydrogen bonds is also studied in detail. In the case of the molecular clusters the effect of high-order BSSE effects introduced with the hierarchical counterpoise scheme is also determined. The effect of the BSSE on the electron density-related properties is also addressed. The first-order electron density obtained with the CHA/F and CHA/DFT methodologies was used to assess, both graphically and numerically, the redistribution of the charge density upon BSSE-correction. Several tools like the Atoms in Molecules topologycal analysis, density difference maps, Quantum Molecular Similarity, and Chemical Energy Component Analysis were used to deeply analyze, for the first time, the BSSE effects on the electron density of several hydrogen bonded complexes of increasing size. The indirect effect of the BSSE on intermolecular perturbation theory results is also pointed out It is shown that for a BSSE-free SAPT study of hydrogen fluoride clusters, the use of a counterpoise-corrected PES is essential in order to determine the proper molecular geometry to perform the SAPT analysis.

Research in Architecture: Looking Backward and Forward: Forty-Year Experience in Architectural Research at the Faculty of Architecture STU

The introduction of my contribution contains a brief information on the Faculty of Architecture of the Slovak University of Technology in Bratislava (FA STU) and the architectural research performed at this institution. Schemes and priorities of our research in architecture have changed several times since the very beginning in early 50’s. The most significant change occurred after “the velvet revolution” in 1989. Since 1990 there have been several sources to support research at universities. The significant part of my contribution is rooted in my own research experience since the time I had joined FA STU in 1975 as a young architect and researcher. The period of the 80’s is characterized by the first unintentional attempts to do “research by design” and my “scientific” achievements as by-products of my design work. Some of them resulted in the following issues: conception of mezzo-space, theory of the complex perception of architectural space and definition of basic principles of ecologically conscious architecture. Nowadays I continue my research by design within the application of so called solar envelope in urban scale with my students.

Significance of cross correlations in the stress relaxation of polymer melts

According to linear response theory, all relaxation functions in the linear regime can be obtained using time correlation functions calculated under equilibrium. In this paper, we demonstrate that the cross correlations make a significant contribution to the partial stress relaxation functions in polymer melts. We present two illustrations in the context of polymer rheology using (1) Brownian dynamics simulations of a single chain model for entangled polymers, the slip-spring model, and (2) molecular dynamics simulations of a multichain model. Using the single chain model, we analyze the contribution of the confining potential to the stress relaxation and the plateau modulus. Although the idea is illustrated with a particular model, it applies to any single chain model that uses a potential to confine the motion of the chains. This leads us to question some of the assumptions behind the tube theory, especially the meaning of the entanglement molecular weight obtained from the plateau modulus. To shed some light on this issue, we study the contribution of the nonbonded excluded-volume interactions to the stress relaxation using the multichain model. The proportionality of the bonded/nonbonded contributions to the total stress relaxation (after a density dependent "colloidal" relaxation time) provides some insight into the success of the tube theory in spite of using questionable assumptions. The proportionality indicates that the shape of the relaxation spectrum can indeed be reproduced using the tube theory and the problem is reduced to that of finding the correct prefactor. (c) 2007 American Institute of Physics

Application of the Lighthill-Ford theory of spontaneous imbalance to clear-air turbulence forecasting

A new method of clear-air turbulence (CAT) forecasting based on the Lighthill–Ford theory of spontaneous imbalance and emission of inertia–gravity waves has been derived and applied on episodic and seasonal time scales. A scale analysis of this shallow-water theory for midlatitude synoptic-scale flows identifies advection of relative vorticity as the leading-order source term. Examination of leading- and second-order terms elucidates previous, more empirically inspired CAT forecast diagnostics. Application of the Lighthill–Ford theory to the Upper Mississippi and Ohio Valleys CAT outbreak of 9 March 2006 results in good agreement with pilot reports of turbulence. Application of Lighthill–Ford theory to CAT forecasting for the 3 November 2005–26 March 2006 period using 1-h forecasts of the Rapid Update Cycle (RUC) 2 1500 UTC model run leads to superior forecasts compared to the current operational version of the Graphical Turbulence Guidance (GTG1) algorithm, the most skillful operational CAT forecasting method in existence. The results suggest that major improvements in CAT forecasting could result if the methods presented herein become operational.

The impact of harvesting on a formerly endangered tropical bird: insights from life-history theory

1. Life-history theory assumes that trade-offs exist between an individual's life-history components, such that an increased allocation of a resource to one fitness trait might be expected to result in a cost for a conflicting fitness trait. Recent evidence from experimental manipulations of wild individuals supports this assumption. 2. The management of many bird populations involves harvesting for both commercial and conservation purposes. One frequently harvested life-history stage is the egg, but the consequences of repeated egg harvesting for the individual and the long-term dynamics of the population remain poorly understood. 3. We used a well-documented restored population of the Mauritius kestrel Falco punctatus as a model system to explore the consequences of egg harvesting (and associated management practices) for an individual within the context of life-history theory. 4. Our analysis indicated that management practices enhanced both the size and number of clutches laid by managed females, and improved mid-life male and female adult survival relative to unmanaged adult kestrels. 5. Although management resulted in an increased effort in egg production, it reduced parental effort during incubation and the rearing of offspring, which could account for these observed changes. 6. Synthesis and applications. This study demonstrates how a commonly applied harvesting strategy, when examined within the context of life-history theory, can identify improvements in particular fitness traits that might alleviate some of the perceived negative impact of harvesting on the long-term dynamics of a managed population.

Baroclinic waves with parameterized effects of moisture interpreted using Rossby wave components

A theoretical framework is developed for the evolution of baroclinic waves with latent heat release parameterized in terms of vertical velocity. Both wave–conditional instability of the second kind (CISK) and large-scale rain approaches are included. The new quasigeostrophic framework covers evolution from general initial conditions on zonal flows with vertical shear, planetary vorticity gradient, a lower boundary, and a tropopause. The formulation is given completely in terms of potential vorticity, enabling the partition of perturbations into Rossby wave components, just as for the dry problem. Both modal and nonmodal development can be understood to a good approximation in terms of propagation and interaction between these components alone. The key change with moisture is that growing normal modes are described in terms of four counterpropagating Rossby wave (CRW) components rather than two. Moist CRWs exist above and below the maximum in latent heating, in addition to the upper- and lower-level CRWs of dry theory. Four classifications of baroclinic development are defined by quantifying the strength of interaction between the four components and identifying the dominant pairs, which range from essentially dry instability to instability in the limit of strong heating far from boundaries, with type-C cyclogenesis and diabatic Rossby waves being intermediate types. General initial conditions must also include passively advected residual PV, as in the dry problem.

The lay of the trilobite: rereading May Kendall

The impact of Darwin's theory of evolution by natural selection on the culture of late Victorian England and on the development of Western thought at large is at once widely acknowledged and hotly contested. In this essay, I revisit the question of what difference an understanding of Darwin's ideas, their reception and their afterlife within evolutionary biology makes to how we read Victorian poetry. I suggest that there are three distinct ways of approaching poetry after Darwin. The first is to examine poems in their own cultural context, considering how they respond to the scientific discourses of their time in the light of internal and external evidence as to the specific sources of each poet's knowledge of those discourses. The second is to ground an interpretative framework in Darwinism's insights into human biology itself. The third is to explore how a given poem's responses to the philosophical issues raised by Darwin's thinking, including questions of ethics and theology, give its readers a possible model for their own responses to the same concerns today. I suggest too that the limitations of each approach may be best overcome by bringing them together. I go on to explore the potential of the first and third approaches through a reading of May Kendall's poem 'The Lay of the Trilobite' in a series of different contexts, from its first appearance in 'Punch', through her first collection Dreams to Sell, to her essays on Christian ethics from the 1880s and 1890s

Integration of chaos theory and mathematical models in building simulation: Part I: Literature review

Current mathematical models in building research have been limited in most studies to linear dynamics systems. A literature review of past studies investigating chaos theory approaches in building simulation models suggests that as a basis chaos model is valid and can handle the increasingly complexity of building systems that have dynamic interactions among all the distributed and hierarchical systems on the one hand, and the environment and occupants on the other. The review also identifies the paucity of literature and the need for a suitable methodology of linking chaos theory to mathematical models in building design and management studies. This study is broadly divided into two parts and presented in two companion papers. Part (I) reviews the current state of the chaos theory models as a starting point for establishing theories that can be effectively applied to building simulation models. Part (II) develops conceptual frameworks that approach current model methodologies from the theoretical perspective provided by chaos theory, with a focus on the key concepts and their potential to help to better understand the nonlinear dynamic nature of built environment systems. Case studies are also presented which demonstrate the potential usefulness of chaos theory driven models in a wide variety of leading areas of building research. This study distills the fundamental properties and the most relevant characteristics of chaos theory essential to building simulation scientists, initiates a dialogue and builds bridges between scientists and engineers, and stimulates future research about a wide range of issues on building environmental systems.

Integration of chaos theory and mathematical models in building simulation: Part II: Conceptual frameworks

Current mathematical models in building research have been limited in most studies to linear dynamics systems. A literature review of past studies investigating chaos theory approaches in building simulation models suggests that as a basis chaos model is valid and can handle the increasing complexity of building systems that have dynamic interactions among all the distributed and hierarchical systems on the one hand, and the environment and occupants on the other. The review also identifies the paucity of literature and the need for a suitable methodology of linking chaos theory to mathematical models in building design and management studies. This study is broadly divided into two parts and presented in two companion papers. Part (I), published in the previous issue, reviews the current state of the chaos theory models as a starting point for establishing theories that can be effectively applied to building simulation models. Part (II) develop conceptual frameworks that approach current model methodologies from the theoretical perspective provided by chaos theory, with a focus on the key concepts and their potential to help to better understand the nonlinear dynamic nature of built environment systems. Case studies are also presented which demonstrate the potential usefulness of chaos theory driven models in a wide variety of leading areas of building research. This study distills the fundamental properties and the most relevant characteristics of chaos theory essential to (1) building simulation scientists and designers (2) initiating a dialogue between scientists and engineers, and (3) stimulating future research on a wide range of issues involved in designing and managing building environmental systems.

A simple analysis of thermodynamic properties for classical plasmas: I. theory

By eliminating the short range negative divergence of the Debye–Hückel pair distribution function, but retaining the exponential charge screening known to operate at large interparticle separation, the thermodynamic properties of one-component plasmas of point ions or charged hard spheres can be well represented even in the strong coupling regime. Predicted electrostatic free energies agree within 5% of simulation data for typical Coulomb interactions up to a factor of 10 times the average kinetic energy. Here, this idea is extended to the general case of a uniform ionic mixture, comprising an arbitrary number of components, embedded in a rigid neutralizing background. The new theory is implemented in two ways: (i) by an unambiguous iterative algorithm that requires numerical methods and breaks the symmetry of cross correlation functions; and (ii) by invoking generalized matrix inverses that maintain symmetry and yield completely analytic solutions, but which are not uniquely determined. The extreme computational simplicity of the theory is attractive when considering applications to complex inhomogeneous fluids of charged particles.

On the quantum mechanical scattering statistics of many particles

The probability of a quantum particle being detected in a given solid angle is determined by the S-matrix. The explanation of this fact in time-dependent scattering theory is often linked to the quantum flux, since the quantum flux integrated against a (detector-) surface and over a time interval can be viewed as the probability that the particle crosses this surface within the given time interval. Regarding many particle scattering, however, this argument is no longer valid, as each particle arrives at the detector at its own random time. While various treatments of this problem can be envisaged, here we present a straightforward Bohmian analysis of many particle potential scattering from which the S-matrix probability emerges in the limit of large distances.

Correlations between two sets of angular relation equations

It is shown here that the angular relation equations between direct and reciprocal vectors are very similar to the angular relation equations in Euler's theorem. These two sets of equations are usually treated separately as unrelated equations in different fields. In this careful study, the connection between the two sets of angular equations is revealed by considering the cosine rule for the spherical triangle. It is found that understanding of the correlation is hindered by the facts that the same variables are defined differently and different symbols are used to represent them in the two fields. Understanding the connection between different concepts is not only stimulating and beneficial, but also a fundamental tool in innovation and research, and has historical significance. The background of the work presented here contains elements of many scientific disciplines. This work illustrates the common ground of two theories usually considered separately and is therefore of benefit not only for its own sake but also to illustrate a general principle that a theory relevant to one discipline can often be used in another. The paper works with chemistry related concepts using mathematical methodologies unfamiliar to the usual audience of mainstream experimental and theoretical chemists.