Particle and energy transport in quantum disordered and quasi-periodic chains connected to mesoscopic Fermi reservoirs

We study a model of nonequilibrium quantum transport of particles and energy in a many-body system connected to mesoscopic Fermi reservoirs (the so-called meso-reservoirs). We discuss the conservation laws of particles and energy within our setup as well as the transport properties of quasi-periodic and disordered chains.

CCSD(T) Study of CD3-O-CD3 and CH3-O-CD3 Far-Infrared Spectra

From a vibrationally corrected 3D potential energy surface determined with highly correlated ab initio calculations (CCSD(T)), the lowest vibrational energies of two dimethyl-ether isotopologues, 12CH3–16O–12CD3 (DME-d3) and 12CD3–16O–12CD3 (DME-d6), are computed variationally. The levels that can be populated at very low temperatures correspond to the COC-bending and the two methyl torsional modes. Molecular symmetry groups are used for the classification of levels and torsional splittings. DME-d6 belongs to the G36 group, as the most abundant isotopologue 12CH3–16O–12CH3 (DME-h6), while DME-d3 is a G18 species. Previous assignments of experimental Raman and far-infrared spectra are discussed from an effective Hamiltonian obtained after refining the ab initio parameters. Because a good agreement between calculated and experimental transition frequencies is reached, new assignments are proposed for various combination bands corresponding to the two deuterated isotopologues and for the 020 → 030 transition of DME-d6. Vibrationally corrected potential energy barriers, structural parameters, and anharmonic spectroscopic parameters are provided. For the 3N – 9 neglected vibrational modes, harmonic and anharmonic fundamental frequencies are obtained using second-order perturbation theory by means of CCSD and MP2 force fields. Fermi resonances between the COC-bending and the torsional modes modify DME-d3 intensities and the band positions of the torsional overtones.

Linear Approach to the Orbiting Spacecraft Thermal Problem

A linear method is developed for solving the nonlinear differential equations of a lumped-parameter thermal model of a spacecraft moving in a closed orbit. This method, based on perturbation theory, is compared with heuristic linearizations of the same equations. The essential feature of the linear approach is that it provides a decomposition in thermal modes, like the decomposition of mechanical vibrations in normal modes. The stationary periodic solution of the linear equations can be alternately expressed as an explicit integral or as a Fourier series. This method is applied to a minimal thermal model of a satellite with ten isothermal parts (nodes), and the method is compared with direct numerical integration of the nonlinear equations. The computational complexity of this method is briefly studied for general thermal models of orbiting spacecraft, and it is concluded that it is certainly useful for reduced models and conceptual design but it can also be more efficient than the direct integration of the equations for large models. The results of the Fourier series computations for the ten-node satellite model show that the periodic solution at the second perturbative order is sufficiently accurate.

Analysis of large-scale digital optical neural networks by Feynman diagrams

A new method to study large scale neural networks is presented in this paper. The basis is the use of Feynman- like diagrams. These diagrams allow the analysis of collective and cooperative phenomena with a similar methodology to the employed in the Many Body Problem. The proposed method is applied to a very simple structure composed by an string of neurons with interaction among them. It is shown that a new behavior appears at the end of the row. This behavior is different to the initial dynamics of a single cell. When a feedback is present, as in the case of the hippocampus, this situation becomes more complex with a whole set of new frequencies, different from the proper frequencies of the individual neurons. Application to an optical neural network is reported.

Optimization of multidimensional cross-section tables for few-group core calculations

Multigroup diffusion codes for three dimensional LWR core analysis use as input data pre-generated homogenized few group cross sections and discontinuity factors for certain combinations of state variables, such as temperatures or densities. The simplest way of compiling those data are tabulated libraries, where a grid covering the domain of state variables is defined and the homogenized cross sections are computed at the grid points. Then, during the core calculation, an interpolation algorithm is used to compute the cross sections from the table values. Since interpolation errors depend on the distance between the grid points, a determined refinement of the mesh is required to reach a target accuracy, which could lead to large data storage volume and a large number of lattice transport calculations. In this paper, a simple and effective procedure to optimize the distribution of grid points for tabulated libraries is presented. Optimality is considered in the sense of building a non-uniform point distribution with the minimum number of grid points for each state variable satisfying a given target accuracy in k-effective. The procedure consists of determining the sensitivity coefficients of k-effective to cross sections using perturbation theory; and estimating the interpolation errors committed with different mesh steps for each state variable. These results allow evaluating the influence of interpolation errors of each cross section on k-effective for any combination of state variables, and estimating the optimal distance between grid points.

An asymptotic solution for the main problem

In this paper, an analytical solution of the main problem, a satellite only perturbed by the J2 harmonic, is derived with the aid of perturbation theory and by using DROMO variables. The solution, which is valid for circular and elliptic orbits with generic eccentricity and inclination, describes the instantaneous time variation of all orbital elements, that is, the actual values of the osculating elements

Magnetic Attitude Control System for a Small Satellite. Impact on the Thermal Performance

El principal objetivo de la tesis es estudiar el acoplamiento entre los subsistemas de control de actitud y de control térmico de un pequeño satélite, con el fin de buscar la solución a los problemas relacionados con la determinación de los parámetros de diseño. Se considera la evolución de la actitud y de las temperaturas del satélite bajo la influencia de dos estrategias de orientación diferentes: 1) estabilización magnética pasiva de la orientación (PMAS, passive magnetic attitude stabilization), y 2) control de actitud magnético activo (AMAC, active magnetic attitude control). En primer lugar se presenta el modelo matemático del problema, que incluye la dinámica rotacional y el modelo térmico. En el problema térmico se considera un satélite cúbico modelizado por medio de siete nodos (seis externos y uno interno) aplicando la ecuación del balance térmico. Una vez establecido el modelo matemático del problema, se estudia la evolución que corresponde a las dos estrategias mencionadas. La estrategia PMAS se ha seleccionado por su simplicidad, fiabilidad, bajo coste, ahorrando consumo de potencia, masa coste y complejidad, comparado con otras estrategias. Se ha considerado otra estrategia de control que consigue que el satélite gire a una velocidad requerida alrededor de un eje deseado de giro, pudiendo controlar su dirección en un sistema inercial de referencia, ya que frecuentemente el subsistema térmico establece requisitos de giro alrededor de un eje del satélite orientado en una dirección perpendicular a la radiación solar incidente. En relación con el problema térmico, para estudiar la influencia de la velocidad de giro en la evolución de las temperaturas en diversos puntos del satélite, se ha empleado un modelo térmico linealizado, obtenido a partir de la formulación no lineal aplicando un método de perturbaciones. El resultado del estudio muestra que el tiempo de estabilización de la temperatura y la influencia de las cargas periódicas externas disminuye cuando aumenta la velocidad de giro. Los cambios de temperatura se reducen hasta ser muy pequeños para velocidades de rotación altas. En relación con la estrategia PMAC se ha observado que a pesar de su uso extendido entre los micro y nano satélites todavía presenta problemas que resolver. Estos problemas están relacionados con el dimensionamiento de los parámetros del sistema y la predicción del funcionamiento en órbita. Los problemas aparecen debido a la dificultad en la determinación de las características magnéticas de los cuerpos ferromagnéticos (varillas de histéresis) que se utilizan como amortiguadores de oscilaciones en los satélites. Para estudiar este problema se presenta un modelo analítico que permite estimar la eficiencia del amortiguamiento, y que se ha aplicado al estudio del comportamiento en vuelo de varios satélites, y que se ha empleado para comparar los resultados del modelo con los obtenidos en vuelo, observándose que el modelo permite explicar satisfactoriamente el comportamiento registrado. ABSTRACT The main objective of this thesis is to study the coupling between the attitude control and thermal control subsystems of a small satellite, and address the solution to some existing issues concerning the determination of their parameters. Through the thesis the attitude and temperature evolution of the satellite is studied under the influence of two independent attitude stabilization and control strategies: (1) passive magnetic attitude stabilization (PMAS), and (2) active magnetic attitude control (AMAC). In this regard the mathematical model of the problem is explained and presented. The mathematical model includes both the rotational dynamics and the thermal model. The thermal model is derived for a cubic satellite by solving the heat balance equation for 6 external and 1 internal nodes. Once established the mathematical model of the problem, the above mentioned attitude strategies were applied to the system and the temperature evolution of the 7 nodes of the satellite was studied. The PMAS technique has been selected to be studied due to its prevalent use, simplicity, reliability, and cost, as this strategy significantly saves the overall power, weight, cost, and reduces the complexity of the system compared to other attitude control strategies. In addition to that, another control law that provides the satellite with a desired spin rate along a desired axis of the satellite, whose direction can be controlled with respect to the inertial reference frame is considered, as the thermal subsystem of a satellite usually demands a spin requirement around an axis of the satellite which is positioned perpendicular to the direction of the coming solar radiation. Concerning the thermal problem, to study the influence of spin rate on temperature evolution of the satellite a linear approach of the thermal model is used, which is based on perturbation theory applied to the nonlinear differential equations of the thermal model of a spacecraft moving in a closed orbit. The results of this study showed that the temperature stabilization time and the periodic influence of the external thermal loads decreases by increasing the spin rate. However, the changes become insignificant for higher values of spin rate. Concerning the PMAS strategy, it was observed that in spite of its extended application to micro and nano satellites, still there are some issues to be solved regarding this strategy. These issues are related to the sizing of its system parameters and predicting the in-orbit performance. The problems were found to be rooted in the difficulties that exist in determining the magnetic characteristics of the ferromagnetic bodies (hysteresis rods) that are applied as damping devices on-board satellites. To address these issues an analytic model for estimating their damping efficiency is proposed and applied to several existing satellites in order to compare the results with their respective in-flight data. This model can explain the behavior showed by these satellites.

En un intervalo del límite : una nueva lectura del movimiento moderno desde la realidad virtual de lo ambiguo

Esta tesis doctoral busca estudiar el espacio desde la premisa de que el espacio es, fundamentalmente, lo intermedio. El entre, lo que hay entre las cosas mismas y que les da, precisamente, su definición como cosas en un constante proceso de delimitación. Este entre, lo que hay entre las cosas, no es sin embargo un resto que queda, sino bien al contrario el principio activo que hace que las cosas, desde lo que hay alrededor, se configuren en su ser sensible y puedan percibirse. El entre, lo intermedio, no es así una línea, un corte puro, sino un intervalo, un espacio en sí mismo, un ámbito en que se desarrolla un proceso. Es por tanto un espacio de formación, en el que las cosas aún no son y ya están siendo, un intervalo ambiguo pleno de virtualidades, unas desplegadas otras que permanecen en espera, siempre en movimiento. Es la hipótesis principal de esta tesis que en el llamado Movimiento Moderno en la arquitectura del siglo veinte esta condición ambigua del límite se pone de manifiesto como la raíz articuladora de los cambios espaciales y formales que definen su ser y su estética. Para desarrollar esta hipótesis, se parte de una doble premisa: por una parte, como un entre que es en sí misma, la arquitectura se encuentra delimitada por las disciplinas artísticas contemporáneas, especialmente pintura y escultura y a la vez las delimita. Por tanto, se explorarán una serie de momentos claves en las vanguardias de comienzos del siglo veinte en paralelo a una serie de arquitecturas contemporáneas para estudiar esta doble dialéctica entre límites. Por otra parte, y entendiendo que lo propio de la arquitectura es el espacio, se estudiarán en profundidad las concepciones espaciales que en la física y la estética del finales del siglo diecinueve y principios del veinte se desarrollan, para comprender cómo estas nuevas concepciones, centradas en las ideas de relatividad y de espacio-tiempo como magnitudes interlimitadas, determinan a su vez las concepciones espaciales que se desarrollan simultáneamente en las artes plásticas y en la arquitectura. La tríada espacio/tiempo/luz regirá este recorrido, en un doble camino: a través de la física y la teoría del arte, y a través de la arquitectura y las artes plásticas. Se trata por tanto de incardinar la arquitectura en su contexto artístico y científico, y comprobar cómo la comprensión del espacio como un entre, como un intervalo del límite y no como un absoluto trascendente, se generaliza en dichos ámbitos en una exploración paralela que condiciona los resultados en todos ellos y que define, por tanto, la arquitectura de la modernidad como una arquitectura del entre. El encuadre enmarca como motivo principal el Movimiento Moderno a través de la figura de Le Corbusier. Se muestra el modo en que los recursos y mecanismos empleados provocan el encuentro del espacio indecible a través de la polifonía de las artes. Desde el espaciamiento del límite, su borradura, su ambigüedad, producidos mediante el entrelazamiento de los recursos artísticos, la continuidad de lo lineal, el encabalgamiento, el maridaje, la ambivalencia, la relatividad del color y la luz, el intersticio. Ello se analiza a través de la obra de le Corbusier, destacando la dialéctica entre Le Cheminée y Nature morte aux nombreux objets; Ma maison y el pabellón del Zurichhorn; Unité y L’espace indicible. Aclaradas las premisas fundamentales y las consecuencias inmediatas para la arquitectura del Movimiento Moderno, la cuarta parte y final de la tesis, mucho más breve que las anteriores, expone una primera aproximación a las consecuencias que todo esto ha tenido en un momento liminal también: el comienzo de la postmodernidad. En realidad se trata de una apertura a lo que ha de venir, pues establecida la operatividad de la hipóteisi inicial, se trata aquí solamente de abrir el camino a una interpretación que en realidad escapa del alcance de esta tesis. Así se deja apuntado cómo, a través de la obra de tres arquitectos, teóricos y artistas trabajando en los años setenta y comienzos de los ochenta del pasado siglo, una comprensión más clara de la revolución moderna precipitada por esta nueva comprensión del espacio como límite-entre queda patente. Chamberworks de Daniel Libeskind, Wexner Center for the Visual Arts de Peter Eisenman y Manhattan Transcripts de Bernard Tschumi servirían de privilegiados ejemplo. Como queda patente que las consecuencias de todo ello aún las estamos sintiendo en nuestra contemporaneidad. ABSTRACT This thesis aims to study the space from the premise that space is mainly the in-between. The in-between, what is in-between the things themselves and gives them precisely its definition as things in a constant process of delimitation. This in-between, what is in between things, is not a remnant that remains, but on the contrary it is the active ingredient that produces things from what is around, that configures them in a sensitive to be perceived. The in-between, the intermediate, is not a line, a pure cut, but an interval, a space in itself, an area in which a process is developed. It is therefore a space in development, where things are still not and already been, delimiting an ambiguous range full of potentialities, some present and others that remain only as virtualities. It is the main hypothesis of this thesis that in the so-called Modern Movement in the architecture of the twentieth century this ambiguous boundary condition is revealed as the result of the articulatation of spatial and formal changes. To develop this hypothesis, I posit this double premise: On the one hand, as an in-between which is in itself, architecture is defined by contemporary artistic disciplines, especially painting and sculpture and simultaneously defines them. Therefore, a number of key moments in the avantgarde of the early twentieth century in parallel with a number of contemporary architecture to study this double dialectic between boundaries will be explored. On the other hand, and considering that the “essence” of the architecture is space, I will study in depth the spatial concepts in physics and aesthetics of late-nineteenth century and early twentieth century to understand how these new concepts centered on the ideas of relativity and space-time as interlimited magnitudes in turn determine the spatial conceptions that take place simultaneously in the visual arts and architecture. The space / time / light triad governs this journey in a double way: through physics and theory of art, and through architecture and the arts. The aim is to anchor architecture in its artistic and scientific context, and to see how the understanding of space as an in-between interval and not as an absolute transcendent determines the results in all of them, defining, therefore, the architecture of modernity as an architecture of the in-between. The frame of the study is centered in the modern movement through the figure of Le Corbusier and how rthe different resources and mechanisms employed provoke an unspeakable space of encounter through the polyphony of the arts. From the spacing of the limit, its erasure, its ambiguity, produced by the intertwining of artistic resources to continuity of the linear, the marriage, the ambivalence, the relativity of color and light, the gap. All this is analyzed through the work of Le Corbusier, highlighting the dialectic between Le Cheminée and Nature morte aux nombreux objets, Ma maison and Zürichhorn pavilion, Unité and L’espace indicible. Once the basic premises and immediate consequences for the architecture of the Modern Movement are set, the fourth and final part of the thesis aims to explore the impact that all this has had in another liminal time: the beginning of postmodernism. Of course, this part is shorter, in fact it is more a prospective survey and an opening of possibilities than a truly articulated body of theory, since the conceptual core of this thesis has been developed in the central part. Hence, through the work of three architects, theorists and artists working in the seventies and early eighties of last century, a clearer understanding of the modern revolution precipitated by this new understanding of space as a boundary- between is proposed. Chamberworks by Daniel Libeskind, Wexner Center for the Visual Arts by Peter Eisenman and Manhattan Transcripts by Bernard Tschumi will exemplify this approach. The consequences of all this are still haunting our contemporaneity.

Ionophores and receptors using cation-π interactions: Collarenes

Cation-π interactions are important forces in molecular recognition by biological receptors, enzyme catalysis, and crystal engineering. We have harnessed these interactions in designing molecular systems with circular arrangement of benzene units that are capable of acting as ionophores and models for biological receptors. [n]Collarenes are promising candidates with high selectivity for a specific cation, depending on n, because of their structural rigidity and well-defined cavity size. The interaction energies of [n]collarenes with cations have been evaluated by using ab initio calculations. The selectivity of these [n]collarenes in aqueous solution was revealed by using statistical perturbation theory in conjunction with Monte Carlo and molecular dynamics simulations. It has been observed that in [n]collarenes the ratio of the interaction energies of a cation with it and the cation with the basic building unit (benzene) can be correlated to its ion selectivity. We find that collarenes are excellent and efficient ionophores that bind cations through cation-π interactions. [6]Collarene is found to be a selective host for Li+ and Mg2+, [8]collarene for K+ and Sr2+, and [10]collarene for Cs+ and Ba2+. This finding indicates that [10]collarene and [8]collarene could be used for effective separation of highly radioactive isotopes, 137Cs and 90Sr, which are major constituents of nuclear wastes. More interestingly, collarenes of larger cavity size can be useful in capturing organic cations. [12]Collarene exhibits a pronounced affinity for tetramethylammonium cation and acetylcholine, which implies that it could serve as a model for acetylcholinestrase. Thus, collarenes can prove to be novel and effective ionophores/model-receptors capable of heralding a new direction in molecular recognition and host-guest chemistry.

On the absorbance changes in the photocycle of the photoactive yellow protein: A quantum-chemical analysis

Spectral changes in the photocycle of the photoactive yellow protein (PYP) are investigated by using ab initio multiconfigurational second-order perturbation theory at the available structures experimentally determined. Using the dark ground-state crystal structure [Genick, U. K., Soltis, S. M., Kuhn, P., Canestrelli, I. L. & Getzoff, E. D. (1998) Nature (London) 392, 206–209], the ππ* transition to the lowest excited state is related to the typical blue-light absorption observed at 446 nm. The different nature of the second excited state (nπ*) is consistent with the alternative route detected at 395-nm excitation. The results suggest the low-temperature photoproduct PYPHL as the most plausible candidate for the assignment of the cryogenically trapped early intermediate (Genick et al.). We cannot establish, however, a successful correspondence between the theoretical spectrum for the nanosecond time-resolved x-ray structure [Perman, B., Šrajer, V., Ren, Z., Teng, T., Pradervand, C., et al. (1998) Science 279, 1946–1950] and any of the spectroscopic photoproducts known up to date. It is fully confirmed that the colorless light-activated intermediate recorded by millisecond time-resolved crystallography [Genick, U. K., Borgstahl, G. E. O., Ng, K., Ren, Z., Pradervand, C., et al. (1997) Science 275, 1471–1475] is protonated, nicely matching the spectroscopic features of the photoproduct PYPM. The overall contribution demonstrates that a combined analysis of high-level theoretical results and experimental data can be of great value to perform assignments of detected intermediates in a photocycle.

Cosmic velocity fields and their interpretation

We review the current status of our knowledge of cosmic velocity fields, on both small and large scales. A new statistic is described that characterizes the incoherent, thermal component of the velocity field on scales less than 2h−1 Mpc (h is H0/100 km·s−1·Mpc−1, where H0 is the Hubble constant and 1 Mpc = 3.09 × 1022 m) and smaller. The derived velocity is found to be quite stable across different catalogs and is of remarkably low amplitude, consistent with an effective Ω ∼ 0.15 on this scale. We advocate the use of this statistic as a standard diagnostic of the small-scale kinetic energy of the galaxy distribution. The analysis of large-scale flows probes the velocity field on scales of 10–60 h−1 Mpc and should be adequately described by linear perturbation theory. Recent work has focused on the comparison of gravity or density fields derived from whole-sky redshift surveys of galaxies [e.g., the Infrared Astronomical Satellite (IRAS)] with velocity fields derived from a variety of sources. All the algorithms that directly compare the gravity and velocity fields suggest low values of the density parameter, while the POTENT analysis, using the same data but comparing the derived IRAS galaxy density field with the Mark-III derived matter density field, leads to much higher estimates of the inferred density. Since the IRAS and Mark-III fields are not fully consistent with each other, the present discrepancies might result from the very different weighting applied to the data in the competing methods.

Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

The appearance of ferromagnetic correlations among π electrons of phenanthrene (C14H10) molecules in the herringbone structure is proven for K doped clusters both by ab initio quantum-chemistry calculations and by the direct solution of the many-body Pariser-Parr-Pople Hamiltonian. Magnetic ground states are predicted for one or three additional electrons per phenanthrene molecule. These results are a consequence of the small overlap between the lowest unoccupied molecular orbitals (and lowest unoccupied molecular orbitals + 1) of neutral neighboring phenanthrene molecules, which makes the gain in energy by delocalization similar to the corresponding increase due to the Coulomb interaction.

On the forbidden gap of finite graphene nanoribbons

The electronic structure of isolated finite graphene nanoribbons is investigated by solving, at the Hartree-Fock (HF) level, the Pariser, Parr and Pople (PPP) many-body Hamiltonian. The study is mainly focused on 7-AGNR and 13-AGNR (Armchair Graphene Nano-Ribbons), whose electronic structures have been recently experimentally investigated. Only paramagnetic solutions are considered. The characteristics of the forbidden gap are studied as a function of the ribbon length. For a 7-AGNR, the gap monotonically decreases from a maximum value of ~6.5 eV for short nanoribbons to a very small value of ~0.12 eV for the longer calculated systems. Gap edges are defined by molecular orbitals that are spatially localized near the nanoribbon extremes, that is, near both zig-zag edges. On the other hand, two delocalized orbitals define a much larger gap of about 5 eV. Conductance measurements report a somewhat smaller gap of ~3 eV. The small real gap lies in the middle of the one given by extended states and has been observed by STM and reproduced by DFT calculations. On the other hand, the length dependence of the gap is not monotonous for a 13-AGNR. It decreases initially but sharply increases for lengths beyond 30 Å remaining almost constant thereafter at a value of ~2.1 eV. Two additional states localized at the nanoribbon extremes show up at energies 0.31 eV below the HOMO (Highest Occupied Molecular Orbital) and above the LUMO (Lowest Unoccupied Molecular Orbital). These numbers compare favorably with those recently obtained by means of STS for a 13-AGNR sustained by a gold surface, namely 1.4 eV for the energy gap and 0.4 eV for the position of localized band edges. We show that the important differences between 7- and 13-AGNR should be ascribed to the charge rearrangement near the zig-zag edges obtained in our calculations for ribbons longer than 30 Å, a feature that does not show up for a 7-AGNR no matter its length.

The revolt against dualism: an inquiry concerning the existence of ideas.

Mode of access: Internet.

Microcanonical temperature for a classical field: Application to Bose-Einstein condensation

We show that the projected Gross-Pitaevskii equation (PGPE) can be mapped exactly onto Hamilton's equations of motion for classical position and momentum variables. Making use of this mapping, we adapt techniques developed in statistical mechanics to calculate the temperature and chemical potential of a classical Bose field in the microcanonical ensemble. We apply the method to simulations of the PGPE, which can be used to represent the highly occupied modes of Bose condensed gases at finite temperature. The method is rigorous, valid beyond the realms of perturbation theory, and agrees with an earlier method of temperature measurement for the same system. Using this method we show that the critical temperature for condensation in a homogeneous Bose gas on a lattice with a uv cutoff increases with the interaction strength. We discuss how to determine the temperature shift for the Bose gas in the continuum limit using this type of calculation, and obtain a result in agreement with more sophisticated Monte Carlo simulations. We also consider the behavior of the specific heat.