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.

Transient behavior of a system composed of conductive thin wire structures excited by harmonic and lightning type signals

The transient response of a system of independent electrodes buried in a semi-infinite conducting medium is studied. Using a simple and versatile numerical scheme written by the authors and based on the Electric Field Integral Equation (EFIE), the effect caused by harmonic signals ranging on frequency from Hz to hundred of MHz, and also by lightning type driving signal striking at a remote point far from the conductors, is extensively studied. The value of the scalar potential appearing on the electrodes as a function of the frequency of the applied signal is one of the variables investigated. Other features such as the input impedance at the injection point of the signal and the Ground Potential Rise (GPR) over the electrode system are also discussed

Comparison of vibration and rolling noise emission of resilient and solid monobloc railway wheels in underground lines

Flat or worn wheels rolling on rough or corrugated tracks can provoke airborne noise and ground-borne vibration, which can be a serious concern for nearby neighbours of urban rail transit lines. Among the various treatments used to reduce vibration and noise, resilient wheels play an important role. In conventional resilient wheels, a slightly prestressed V­shaped rubber ring is mounted between the steel wheel centre and tyre. The elastic layer enhances rolling noise and vibration suppression, as well as impact reduction on the track. In this paper the effectiveness of resilient wheels in underground lines, in comparison to monobloc ones, is assessed. The analysed resilient wheel is able to carry greater loads than standard resilient wheels used for light vehicles. It also presents a greater radial resiliency and a higher axial stiffness than conventional V­wheels. The finite element method was used in this study. A quarter car model was defined, in which the wheelset was modelled as an elastic body. Several simulations were performed in order to assess the vibrational behaviour of elastic wheels, including modal, harmonic and random vibration analysis, the latter allowing the introduction of realistic vertical track irregularities, as well as the influence of the running speed. Due to numerical problems some simplifications were needed. Parametric variations were also performed, in which the sensitivity of the whole system to variations of rubber prestress and Poisson’s ratio of the elastic material was assessed.Results are presented in the frequency domain, showing a better performance of the resilient wheels for frequencies over 200 Hz. This result reveals the ability of the analyzed design to mitigate rolling noise, but not structural vibrations, which are primarily found in the lower frequency range.

Bloche-Maxwell treatment of amplification of high harmonic seed in soft x-ray laser amplifiers in both direct and chirped amplifications

Seeding plasma-based softx-raylaser (SXRL) demonstrated diffraction-limited, fully coherent in space and in time beam but with energy not exceeding 1 μJ per pulse. Quasi-steady-state (QSS) plasmas demonstrated to be able to store high amount of energy and then amplify incoherent SXRL up to several mJ. Using 1D time-dependant Bloch–Maxwell model including amplification of noise, we demonstrated that femtosecond HHG cannot be efficiently amplified in QSS plasmas. However, using Chirped Pulse Amplification concept on HHG seed allows to extract most of the stored energy, reaching up to 5 mJ in fully coherent pulses that can be compressed down to 130 fs.

Comparison of natural and forced amplification regimes in plasma-based soft-x-ray lasers seeded by high-order harmonic

The amplification of high-order harmonics (HOH) in a plasma-based amplifier is a multiscale, temporal phenomenon that couples plasma hydrodynamics, atomic processes, and HOH electromagnetic fields. We use a one-dimensional, time-dependent Maxwell-Bloch code to compare the natural amplification regime and another regime where plasma polarization is constantly forced by the HOH. In this regime, a 10-MW (i.e., 100 times higher than current seeded soft x-ray laser power), 1.5-μJ, 140-fs pulse free from the parasitic temporal structures appearing on the natural amplification regime can be obtained.

Transpose return relation method for designing low noise oscillators

In this paper, a new linear method for optimizing compact low noise oscillators for RF/MW applications will be presented. The first part of this paper makes an overview of Leeson's model. It is pointed out, and it is demonstrates that the phase noise is always the same inside the oscillator loop. It is presented a general phase noise optimization method for reference plane oscillators. The new method uses Transpose Return Relations (RRT) as true loop gain functions for obtaining the optimum values of the elements of the oscillator, whatever scheme it has. With this method, oscillator topologies that have been designed and optimized using negative resistance, negative conductance or reflection coefficient methods, until now, can be studied like a loop gain method. Subsequently, the main disadvantage of Leeson's model is overcome, and now it is not only valid for loop gain methods, but it is valid for any oscillator topology. The last section of this paper lists the steps to be performed to use this method for proper phase noise optimization during the linear design process and before the final non-linear optimization. The power of the proposed RRT method is shown with its use for optimizing a common oscillator, which is later simulated using Harmonic Balance (HB) and manufactured. Then, the comparison of the linear, HB and measurements of the phase noise are compared.

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

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

Thermodynamical Phase Noise in Oscillators Based on L-C Resonators

Using a new Admittance-based model for electrical noise able to handle Fluctuations and Dissipations of electrical energy, we explain the phase noise of oscillators that use feedback around L-C resonators. We show that Fluctuations produce the Line Broadening of their output spectrum around its mean frequency f0 and that the Pedestal of phase noise far from f0 comes from Dissipations modified by the feedback electronics. The charge noise power 4FkT/R C2/s that disturbs the otherwise periodic fluctuation of charge these oscillators aim to sustain in their L-C-R resonator, is what creates their phase noise proportional to Leeson’s noise figure F and to the charge noise power 4kT/R C2/s of their capacitance C that today’s modelling would consider as the current noise density in A2/Hz of their resistance R. Linked with this (A2/Hz?C2/s) equivalence, R becomes a random series in time of discrete chances to Dissipate energy in Thermal Equilibrium (TE) giving a similar series of discrete Conversions of electrical energy into heat when the resonator is out of TE due to the Signal power it handles. Therefore, phase noise reflects the way oscillators sense thermal exchanges of energy with their environment.

Thermodynamical Phase Noise in Oscillators Based on L-C Resonators (Foundations)

Using a new Admittance-based model for electrical noise able to handle Fluctuations and Dissipations of electrical energy, we explain the phase noise of oscillators that use feedback around L-C resonators. We show that Fluctuations produce the Line Broadening of their output spectrum around its mean frequency f0 and that the Pedestal of phase noise far from f0 comes from Dissipations modified by the feedback electronics. The charge noise power 4FkT/R C2/s that disturbs the otherwise periodic fluctuation of charge these oscillators aim to sustain in their L-C-R resonator, is what creates their phase noise proportional to Leeson’s noise figure F and to the charge noise power 4kT/R C2/s of their capacitance C that today’s modelling would consider as the current noise density in A2/Hz of their resistance R. Linked with this (A2/Hz?C2/s) equivalence, R becomes a random series in time of discrete chances to Dissipate energy in Thermal Equilibrium (TE) giving a similar series of discrete Conversions of electrical energy into heat when the resonator is out of TE due to the Signal power it handles. Therefore, phase noise reflects the way oscillators sense thermal exchanges of energy with their environment

Comparison of experimental and numerical sloshing loads in partially filled tanks

Sloshing describes the movement of liquids inside partially filled tanks, generating dynamic loads on the tank structure. The resulting impact pressures are of great importance in assessing structural strength, and their correct evaluation still represents a challenge for the designer due to the high level of nonlinearities involved, with complex free surface deformations, violent impact phenomena and influence of air trapping. In the present paper, a set of two-dimensional cases, for which experimental results are available, is considered to assess the merits and shortcomings of different numerical methods for sloshing evaluation, namely two commercial RANS solvers (FLOW-3D and LS-DYNA), and two academic software (Smoothed Particle Hydrodynamics and RANS). Impact pressures at various critical locations and global moment induced by water motion in a partially filled rectangular tank, subject to a simple harmonic rolling motion, are evaluated and predictions are compared with experimental measurements. 2012 Copyright Taylor and Francis Group, LLC.

Performance Comparison Between Serrated Edge and Rolled Edge Reflectors Inside CATR Facilities

CATR facilities are attractive antenna measurement facilities. Main reasons which contribute to this fact lie on its inherent reduced volume, on-the-fly measurements and the extension of both to a wide range of frequencies. However, these features rely on the assumption that the field collimation scheme is able to generate a plane wave distribution (quiet zone) where the AUT is to be placed and operated in RX mode. Unfortunately, electromagnetic theory states that this field distribution is not possible to be generated by a finite size scatterer operated as the collimator of a nonzero wavelength time-harmonic propagating field. This is the background of this paper, where two well-known electromagnetic field collimators will be discussed: the serrated edge reflector and the blended rolled edge reflector. To reach this purpose, electromagnetic hybrid analysis techniques developed at Technical University of Madrid will be applied.

Repeatability and Two-Dimensionality of Model Scale Sloshing Impacts

Canonical test cases for sloshing wave impact problems are pre-sented and discussed. In these cases the experimental setup has been simpli?ed seeking the highest feasible repeatability; a rectangular tank subjected to harmonic roll motion has been the tested con?guration. Both lateral and roof impacts have been studied, since both cases are relevant in sloshing assessment and show speci?c dynamics. An analysis of the impact pressure of the ?rst four impact events is provided in all cases. It has been found that not in all cases a Gaussian ?tting of each individual peak is feasible. The tests have been conducted with both water and oil in order to obtain high and moderate Reynolds number data; the latter may be useful as simpler test cases to assess the capabilities of CFD codes in simulating sloshing impacts. The re-peatability of impact pressure values increases dramatically when using oil. In addition, a study of the two-dimensionality of the problem using a tank con?guration that can be adjusted to 4 di?erent thicknesses has been carried out. Though the kinemat-ics of the free surface does not change signi cantly in some of the cases, the impact pressure values of the ?rst impact events changes substantially from the small to the large aspect ratios thus meaning that attention has to be paid to this issue when reference data is used for validation of 2D and 3D CFD codes.

Current Mode with RMS Voltage and Offset Control Loops for a Single-Phase Aircraft Inverter Suitable for Parallel and 3-Phase Operation Modes

Rms voltage regulation may be an attractive possibility for controlling power inverters. Combined with a Hall Effect sensor for current control, it keeps its parallel operation capability while increasing its noise immunity, which may lead to a reduction of the Total Harmonic Distortion (THD). Besides, as voltage regulation is designed in DC, a simple PI regulator can provide accurate voltage tracking. Nevertheless, this approach does not lack drawbacks. Its narrow voltage bandwidth makes transients last longer and it increases the voltage THD when feeding non-linear loads, such as rectifying stages. On the other hand, the implementation can fall into offset voltage error. Furthermore, the information of the output voltage phase is hidden for the control as well, making the synchronization of a 3-phase setup not trivial. This paper explains the concept, design and implementation of the whole control scheme, in an on board inverter able to run in parallel and within a 3-phase setup. Special attention is paid to solve the problems foreseen at implementation level: a third analog loop accounts for the offset level is added and a digital algorithm guarantees 3-phase voltage synchronization.

Oscillatory genetic circuits: new designs and mathematical models

Introduction and motivation: A wide variety of organisms have developed in-ternal biomolecular clocks in order to adapt to cyclic changes of the environment. Clock operation involves genetic networks. These genetic networks have to be mod¬eled in order to understand the underlying mechanism of oscillations and to design new synthetic cellular clocks. This doctoral thesis has resulted in two contributions to the fields of genetic clocks and systems and synthetic biology, generally. The first contribution is a new genetic circuit model that exhibits an oscillatory behav¬ior through catalytic RNA molecules. The second and major contribution is a new genetic circuit model demonstrating that a repressor molecule acting on the positive feedback of a self-activating gene produces reliable oscillations. First contribution: A new model of a synthetic genetic oscillator based on a typical two-gene motif with one positive and one negative feedback loop is pre¬sented. The originality is that the repressor is a catalytic RNA molecule rather than a protein or a non-catalytic RNA molecule. This catalytic RNA is a ribozyme that acts post-transcriptionally by binding to and cleaving target mRNA molecules. This genetic clock involves just two genes, a mRNA and an activator protein, apart from the ribozyme. Parameter values that produce a circadian period in both determin¬istic and stochastic simulations have been chosen as an example of clock operation. The effects of the stochastic fluctuations are quantified by a period histogram and autocorrelation function. The conclusion is that catalytic RNA molecules can act as repressor proteins and simplify the design of genetic oscillators. Second and major contribution: It is demonstrated that a self-activating gene in conjunction with a simple negative interaction can easily produce robust matically validated. This model is comprised of two clearly distinct parts. The first is a positive feedback created by a protein that binds to the promoter of its own gene and activates the transcription. The second is a negative interaction in which a repressor molecule prevents this protein from binding to its promoter. A stochastic study shows that the system is robust to noise. A deterministic study identifies that the oscillator dynamics are mainly driven by two types of biomolecules: the protein, and the complex formed by the repressor and this protein. The main conclusion of this study is that a simple and usual negative interaction, such as degradation, se¬questration or inhibition, acting on the positive transcriptional feedback of a single gene is a sufficient condition to produce reliable oscillations. One gene is enough and the positive transcriptional feedback signal does not need to activate a second repressor gene. At the genetic level, this means that an explicit negative feedback loop is not necessary. Unlike many genetic oscillators, this model needs neither cooperative binding reactions nor the formation of protein multimers. Applications and future research directions: Recently, RNA molecules have been found to play many new catalytic roles. The first oscillatory genetic model proposed in this thesis uses ribozymes as repressor molecules. This could provide new synthetic biology design principles and a better understanding of cel¬lular clocks regulated by RNA molecules. The second genetic model proposed here involves only a repression acting on a self-activating gene and produces robust oscil¬lations. Unlike current two-gene oscillators, this model surprisingly does not require a second repressor gene. This result could help to clarify the design principles of cellular clocks and constitute a new efficient tool for engineering synthetic genetic oscillators. Possible follow-on research directions are: validate models in vivo and in vitro, research the potential of second model as a genetic memory, investigate new genetic oscillators regulated by non-coding RNAs and design a biosensor of positive feedbacks in genetic networks based on the operation of the second model Resumen Introduccion y motivacion: Una amplia variedad de organismos han desarro-llado relojes biomoleculares internos con el fin de adaptarse a los cambios ciclicos del entorno. El funcionamiento de estos relojes involucra redes geneticas. El mo delado de estas redes geneticas es esencial tanto para entender los mecanismos que producen las oscilaciones como para diseiiar nuevos circuitos sinteticos en celulas. Esta tesis doctoral ha dado lugar a dos contribuciones dentro de los campos de los circuitos geneticos en particular, y biologia de sistemas y sintetica en general. La primera contribucion es un nuevo modelo de circuito genetico que muestra un comportamiento oscilatorio usando moleculas de ARN cataliticas. La segunda y principal contribucion es un nuevo modelo de circuito genetico que demuestra que una molecula represora actuando sobre el lazo de un gen auto-activado produce oscilaciones robustas. Primera contribucion: Es un nuevo modelo de oscilador genetico sintetico basado en una tipica red genetica compuesta por dos genes con dos lazos de retroa-limentacion, uno positivo y otro negativo. La novedad de este modelo es que el represor es una molecula de ARN catalftica, en lugar de una protefna o una molecula de ARN no-catalitica. Este ARN catalitico es una ribozima que actua despues de la transcription genetica uniendose y cortando moleculas de ARN mensajero (ARNm). Este reloj genetico involucra solo dos genes, un ARNm y una proteina activadora, aparte de la ribozima. Como ejemplo de funcionamiento, se han escogido valores de los parametros que producen oscilaciones con periodo circadiano (24 horas) tanto en simulaciones deterministas como estocasticas. El efecto de las fluctuaciones es-tocasticas ha sido cuantificado mediante un histograma del periodo y la función de auto-correlacion. La conclusion es que las moleculas de ARN con propiedades cataliticas pueden jugar el misnio papel que las protemas represoras, y por lo tanto, simplificar el diseno de los osciladores geneticos. Segunda y principal contribucion: Es un nuevo modelo de oscilador genetico que demuestra que un gen auto-activado junto con una simple interaction negativa puede producir oscilaciones robustas. Este modelo ha sido estudiado y validado matematicamente. El modelo esta compuesto de dos partes bien diferenciadas. La primera parte es un lazo de retroalimentacion positiva creado por una proteina que se une al promotor de su propio gen activando la transcription. La segunda parte es una interaction negativa en la que una molecula represora evita la union de la proteina con el promotor. Un estudio estocastico muestra que el sistema es robusto al ruido. Un estudio determinista muestra que la dinamica del sistema es debida principalmente a dos tipos de biomoleculas: la proteina, y el complejo formado por el represor y esta proteina. La conclusion principal de este estudio es que una simple y usual interaction negativa, tal como una degradation, un secuestro o una inhibition, actuando sobre el lazo de retroalimentacion positiva de un solo gen es una condition suficiente para producir oscilaciones robustas. Un gen es suficiente y el lazo de retroalimentacion positiva no necesita activar a un segundo gen represor, tal y como ocurre en los relojes actuales con dos genes. Esto significa que a nivel genetico un lazo de retroalimentacion negativa no es necesario de forma explicita. Ademas, este modelo no necesita reacciones cooperativas ni la formation de multimeros proteicos, al contrario que en muchos osciladores geneticos. Aplicaciones y futuras lineas de investigacion: En los liltimos anos, se han descubierto muchas moleculas de ARN con capacidad catalitica. El primer modelo de oscilador genetico propuesto en esta tesis usa ribozimas como moleculas repre¬soras. Esto podria proporcionar nuevos principios de diseno en biologia sintetica y una mejor comprension de los relojes celulares regulados por moleculas de ARN. El segundo modelo de oscilador genetico propuesto aqui involucra solo una represion actuando sobre un gen auto-activado y produce oscilaciones robustas. Sorprendente-mente, un segundo gen represor no es necesario al contrario que en los bien conocidos osciladores con dos genes. Este resultado podria ayudar a clarificar los principios de diseno de los relojes celulares naturales y constituir una nueva y eficiente he-rramienta para crear osciladores geneticos sinteticos. Algunas de las futuras lineas de investigation abiertas tras esta tesis son: (1) la validation in vivo e in vitro de ambos modelos, (2) el estudio del potential del segundo modelo como circuito base para la construction de una memoria genetica, (3) el estudio de nuevos osciladores geneticos regulados por ARN no codificante y, por ultimo, (4) el rediseno del se¬gundo modelo de oscilador genetico para su uso como biosensor capaz de detectar genes auto-activados en redes geneticas.

Topological measure locating the effective crossover between segregation and integration in a modular network

We introduce an easily computable topological measure which locates the effective crossover between segregation and integration in a modular network. Segregation corresponds to the degree of network modularity, while integration is expressed in terms of the algebraic connectivity of an associated hypergraph. The rigorous treatment of the simplified case of cliques of equal size that are gradually rewired until they become completely merged, allows us to show that this topological crossover can be made to coincide with a dynamical crossover from cluster to global synchronization of a system of coupled phase oscillators. The dynamical crossover is signaled by a peak in the product of the measures of intracluster and global synchronization, which we propose as a dynamical measure of complexity. This quantity is much easier to compute than the entropy (of the average frequencies of the oscillators), and displays a behavior which closely mimics that of the dynamical complexity index based on the latter. The proposed topological measure simultaneously provides information on the dynamical behavior, sheds light on the interplay between modularity and total integration, and shows how this affects the capability of the network to perform both local and distributed dynamical tasks.