MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

An adaptive Newton-method based on a dynamical systems approach

The traditional Newton method for solving nonlinear operator equations in Banach spaces is discussed within the context of the continuous Newton method. This setting makes it possible to interpret the Newton method as a discrete dynamical system and thereby to cast it in the framework of an adaptive step size control procedure. In so doing, our goal is to reduce the chaotic behavior of the original method without losing its quadratic convergence property close to the roots. The performance of the modified scheme is illustrated with various examples from algebraic and differential equations.

Conformación de Superficies Reflectoras de Sistemas Dobles de Tipo Offset con Alimentadores descritos en Campo Próximo

This work discusses an iterative procedure of shaping offset dual-reflector antennas based on geometrical optics considering both far-field and near-field measurements of amplitude and phase from the feed horn. The surfaces synthesized will transform a known radiation field of a feed to a desired aperture distribution. This technique is applied for both circular and elliptical apertures and has the advantage to simplify the problem compared with existing techniques based on solving nonlinear differential equations. A MATLAB tool has been developed to implement the shaping algorithms. This procedure is applied for the design of a 1.1 m high-gain antenna for the ESA’s Solar Orbiter spacecraft. This antenna operating at X-band will manage high data rate and high efficiency communications with Earth stations.

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.

Hard transition to chaotic dynamics in Alfven wave fronts

The derivative nonlinear Schrodinger DNLS equation, describing propagation of circularly polarized Alfven waves of finite amplitude in a cold plasma, is truncated to explore the coherent, weakly nonlinear, cubic coupling of three waves near resonance, one wave being linearly unstable and the other waves damped. In a reduced three-wave model equal dampings of daughter waves, three-dimensional flow for two wave amplitudes and one relative phase, no matter how small the growth rate of the unstable wave there exists a parametric domain with the flow exhibiting chaotic relaxation oscillations that are absent for zero growth rate. This hard transition in phase-space behavior occurs for left-hand LH polarized waves, paralleling the known fact that only LH time-harmonic solutions of the DNLS equation are modulationally unstable, with damping less than about unstable wave frequency 2/4 x ion cyclotron frequency. The structural stability of the transition was explored by going into a fully 3-wave model different dampings of daughter waves,four-dimensional flow; both models differ in significant phase-space features but keep common features essential for the transition.

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.

Spectral bifurcations in dispersive wave turbulence

Dispersive wave turbulence is studied numerically for a class of one-dimensional nonlinear wave equations. Both deterministic and random (white noise in time) forcings are studied. Four distinct stable spectra are observed—the direct and inverse cascades of weak turbulence (WT) theory, thermal equilibrium, and a fourth spectrum (MMT; Majda, McLaughlin, Tabak). Each spectrum can describe long-time behavior, and each can be only metastable (with quite diverse lifetimes)—depending on details of nonlinearity, forcing, and dissipation. Cases of a long-live MMT transient state dcaying to a state with WT spectra, and vice-versa, are displayed. In the case of freely decaying turbulence, without forcing, both cascades of weak turbulence are observed. These WT states constitute the clearest and most striking numerical observations of WT spectra to date—over four decades of energy, and three decades of spatial, scales. Numerical experiments that study details of the composition, coexistence, and transition between spectra are then discussed, including: (i) for deterministic forcing, sharp distinctions between focusing and defocusing nonlinearities, including the role of long wavelength instabilities, localized coherent structures, and chaotic behavior; (ii) the role of energy growth in time to monitor the selection of MMT or WT spectra; (iii) a second manifestation of the MMT spectrum as it describes a self-similar evolution of the wave, without temporal averaging; (iv) coherent structures and the evolution of the direct and inverse cascades; and (v) nonlocality (in k-space) in the transferral process.

A Molecular Network That Produces Spontaneous Oscillations in Excitable Cells of Dictyostelium

A network of interacting proteins has been found that can account for the spontaneous oscillations in adenylyl cyclase activity that are observed in homogenous populations of Dictyostelium cells 4 h after the initiation of development. Previous biochemical assays have shown that when extracellular adenosine 3′,5′-cyclic monophosphate (cAMP) binds to the surface receptor CAR1, adenylyl cyclase and the MAP kinase ERK2 are transiently activated. A rise in the internal concentration of cAMP activates protein kinase A such that it inhibits ERK2 and leads to a loss-of-ligand binding by CAR1. ERK2 phosphorylates the cAMP phosphodiesterase REG A that reduces the internal concentration of cAMP. A secreted phosphodiesterase reduces external cAMP concentrations between pulses. Numerical solutions to a series of nonlinear differential equations describing these activities faithfully account for the observed periodic changes in cAMP. The activity of each of the components is necessary for the network to generate oscillatory behavior; however, the model is robust in that 25-fold changes in the kinetic constants linking the activities have only minor effects on the predicted frequency. Moreover, constant high levels of external cAMP lead to attenuation, whereas a brief pulse of cAMP can advance or delay the phase such that interacting cells become entrained.

Appearance of bound states in random potentials with applications to soliton theory

We analyze the stochastic creation of a single bound state (BS) in a random potential with a compact support. We study both the Hermitian Schrödinger equation and non-Hermitian Zakharov-Shabat systems. These problems are of special interest in the inverse scattering method for Korteveg–de-Vries and the nonlinear Schrödinger equations since soliton solutions of these two equations correspond to the BSs of the two aforementioned linear eigenvalue problems. Analytical expressions for the average width of the potential required for the creation of the first BS are given in the approximation of delta-correlated Gaussian potential and additionally different scenarios of eigenvalue creation are discussed for the non-Hermitian case.

Dynamic simulation of chemical plant

This thesis describes the design and implementation of a new dynamic simulator called DASP. It is a computer program package written in standard Fortran 77 for the dynamic analysis and simulation of chemical plants. Its main uses include the investigation of a plant's response to disturbances, the determination of the optimal ranges and sensitivities of controller settings and the simulation of the startup and shutdown of chemical plants. The design and structure of the program and a number of features incorporated into it combine to make DASP an effective tool for dynamic simulation. It is an equation-oriented dynamic simulator but the model equations describing the user's problem are generated from in-built model equation library. A combination of the structuring of the model subroutines, the concept of a unit module, and the use of the connection matrix of the problem given by the user have been exploited to achieve this objective. The Executive program has a structure similar to that of a CSSL-type simulator. DASP solves a system of differential equations coupled to nonlinear algebraic equations using an advanced mixed equation solver. The strategy used in formulating the model equations makes it possible to obtain the steady state solution of the problem using the same model equations. DASP can handle state and time events in an efficient way and this includes the modification of the flowsheet. DASP is highly portable and this has been demonstrated by running it on a number of computers with only trivial modifications. The program runs on a microcomputer with 640 kByte of memory. It is a semi-interactive program, with the bulk of all input data given in pre-prepared data files with communication with the user is via an interactive terminal. Using the features in-built in the package, the user can view or modify the values of any input data, variables and parameters in the model, and modify the structure of the flowsheet of the problem during a simulation session. The program has been demonstrated and verified using a number of example problems.

Impact of third-order fibre dispersion on the evolution of parabolic optical pulses

We develop a perturbation analysis that describes the effect of third-order dispersion on the similariton pulse solution of the nonlinear Schrodinger equation in a fibre gain medium. The theoretical model predicts with sufficient accuracy the pulse structural changes induced, which are observed through direct numerical simulations.

Parabolic optical pulses under the action of the third-order dispersion

Recent developments in nonlinear optics reveal an interesting class of pulses with a parabolic intensity profile in the energy-containing core and a linear frequency chirp that can propagate in a fiber with normal group-velocity dispersion. Parabolic pulses propagate in a stable selfsimilar manner, holding certain relations (scaling) between pulse power, width, and chirp parameter. In the additional presence of linear amplification, they enjoy the remarkable property of representing a common asymptotic state (or attractor) for arbitrary initial conditions. Analytically, self-similar (SS) parabolic pulses can be found as asymptotic, approximate solutions of the nonlinear Schr¨odinger equation (NLSE) with gain in the semi-classical (largeamplitude/small-dispersion) limit. By analogy with the well-known stable dynamics of solitary waves - solitons, these SS parabolic pulses have come to be known as similaritons. In practical fiber systems, inherent third-order dispersion (TOD) in the fiber always introduces a certain degree of asymmetry in the structure of the propagating pulse, eventually leading to pulse break-up. To date, there is no analytic theory of parabolic pulses under the action of TOD. Here, we develop aWKB perturbation analysis that describes the effect of weak TOD on the parabolic pulse solution of the NLSE in a fiber gain medium. The induced perturbation in phase and amplitude can be found to any order. The theoretical model predicts with sufficient accuracy the pulse structural changes induced by TOD, which are observed through direct numerical NLSE simulations.