Quantum molecular dynamics and ab initio studies of the crystal structure of hydrogen and deuterium

Hydrogen isotopes play a critical role both in inertial and magnetic confinemen Nuclear Fusion. Since the preferent fuel needed for this technology is a mixture of deuterium and tritium. The study of these isotopes particularly at very low temperatures carries a technological interest in other applications. The present line promotes a deep study on the structural configuration that hydrogen and deuterium adopt at cryogenic temperatures and at high pressures. Typical conditions occurring in present Inertial Fusion target designs. Our approach is aims to determine the crystal structure characteristics, phase transitions and other parameters strongly correlated to variations of temperature and pressure.

Simulación Ab Initio de los Isótopos de Hidrógeno en Altas Presiones

Tenemos una Metodología Multiescala por medio de la cual es posible estudiar las propiedades mecanicas de los isótopos de Hidrógeno. Observamos transiciones de Fase acorde con las reportadas por estudios experimentales. Existen discontinuidades en la variación de la velocidad del sonido que deben ser mejor estudiadas. Proponemos nuevas estructuras cristalinas para el Hidrógeno en Altas Presiones P mayor que 200 Gpa.

Ab initio Methodology for Calculating Elastic Constant and Sound Velocity for Hydrogen and Deuterium in Molecular Solid Phase

Hydrogen isotopes play a critical role both in inertial and magnetic confinement Nuclear Fusion. Since the preferent fuel needed for this technology is a mixture of deuterium and tritium. The study of these isotopes particularly at very low temperatures carries a technological interest in other applications. The present line promotes a deep study on the structural configuration that hydrogen and deuterium adopt at cryogenic temperatures and at high pressures. Typical conditions occurring in present Inertial Fusion target designs. Our approach is aims to determine the crystal structure characteristics, phase transitions and other parameters strongly correlated to variations of temperature and pressure. With this results is possible calculated the elastic constant and sound velocity for hydrogen and deuterium in molecular solid phase.

Ab initio calculations of Ca III Stark broadening parameters,transition probabilities and radiative lifetimes

We have determined matrix elements for all experimental configurations of Ca III, including the 3s3p63d configuration. These values have been obtained using intermediate coupling (IC). For these IC calculations, we have used the standard method of least-squares fitting from the experimental energy levels, using the computer code developed by Robert Cowan. In this paper, using these matrix elements, we report the calculated values of the Ca III Stark widths and shifts for 148 spectral lines, of 56 Ca III spectral line transition probabilities and of eight radiative lifetimes of Ca III levels. The Stark widths and shifts, calculated using the Griem semi-empirical approach, correspond to the spectral lines of Ca III and are presented for an electron density of 1017 cm?3 and temperatures T = 1.0?10.0 (×104 K). The theoretical trends of the Stark broadening parameter versus the temperature are presented for transitions that are of astrophysical interest. There is good agreement between our calculations, for transition probabilities and radiative lifetimes, and the experimental values presented in the literature. We have not been able to find any values for the Stark parameters in the references.

Ab-Initio calculations including Van der Waals interactions: the SnS2 layered material

Tin disulfide SnS2 was recently proposed as a high efficiency solar cell precursor [1]. The aim of this work is a deep study of the structural disposition of the most important polytipes of this layered material, not only describing the electronic correlation but also the interatomic Van der Waals interactions that is present between the layers. The two recent implementations to take Van der Waals interactions into account in the VASP code are the self-consistent Dion et al. [2] functional optimized for solids by Michaelides et al [3] and the Grimme [4] dispersion correction that is applied after each autoconsistent PBE electronic calculation. In this work these two methods are compared with DFT PBE functional. The results we will presented at this Conference, demonstrates the enhancement of the geometric parameters by the use of the Van der Waals interactions in agreement with the experimental values.

Highly correlated ab initio study of the far infrared spectra of methyl acetate

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3, and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm−1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm−1 (C–CH3) and 413.1 cm−1 (O–CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm−1 (C–CH3), 136.1 cm−1 (O–CH3), and 175.8 cm−1 (C–O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data.

Global Linear Instability at the Dawn of its 4th Decade: A List of Challenges (A Practical Guide on how to Contain the Euphoria and Avoid the Oversell)

Global linear instability theory is concerned with the temporal or spatial development of small-amplitude perturbations superposed upon laminar steady or time-periodic threedimensional flows, which are inhomogeneous in two (and periodic in one) or all three spatial directions.1 The theory addresses flows developing in complex geometries, in which the parallel or weakly nonparallel basic flow approximation invoked by classic linear stability theory does not hold. As such, global linear theory is called to fill the gap in research into stability and transition in flows over or through complex geometries. Historically, global linear instability has been (and still is) concerned with solution of multi-dimensional eigenvalue problems; the maturing of non-modal linear instability ideas in simple parallel flows during the last decade of last century2–4 has given rise to investigation of transient growth scenarios in an ever increasing variety of complex flows. After a brief exposition of the theory, connections are sought with established approaches for structure identification in flows, such as the proper orthogonal decomposition and topology theory in the laminar regime and the open areas for future research, mainly concerning turbulent and three-dimensional flows, are highlighted. Recent results obtained in our group are reported in both the time-stepping and the matrix-forming approaches to global linear theory. In the first context, progress has been made in implementing a Jacobian-Free Newton Krylov method into a standard finite-volume aerodynamic code, such that global linear instability results may now be obtained in compressible flows of aeronautical interest. In the second context a new stable very high-order finite difference method is implemented for the spatial discretization of the operators describing the spatial BiGlobal EVP, PSE-3D and the TriGlobal EVP; combined with sparse matrix treatment, all these problems may now be solved on standard desktop computers.

Hydrodynamic stability theory of double ablation front structures in inertial confinement fusion.

The aim of inertial confinement fusion is the production of energy by the fusion of thermonuclear fuel (deuterium-tritium) enclosed in a spherical target due to its implosion. In the direct-drive approach, the energy needed to spark fusion reactions is delivered by the irradiation of laser beams that leads to the ablation of the outer shell of the target (the so-called ablator). As a reaction to this ablation process, the target is accelerated inwards, and, provided that this implosion is sufficiently strong a symmetric, the requirements of temperature and pressure in the center of the target are achieved leading to the ignition of the target (fusion). One of the obstacles capable to prevent appropriate target implosions takes place in the ablation region where any perturbation can grow even causing the ablator shell break, due to the ablative Rayleigh-Taylor instability. The ablative Rayleigh-Taylor instability has been extensively studied throughout the last 40 years in the case where the density/temperature profiles in the ablation region present a single front (the ablation front). Single ablation fronts appear when the ablator material has a low atomic number (deuterium/tritium ice, plastic). In this case, the main mechanism of energy transport from the laser energy absorption region (low density plasma) to the ablation region is the electron thermal conduction. However, recently, the use of materials with a moderate atomic number (silica, doped plastic) as ablators, with the aim of reducing the target pre-heating caused by suprathermal electrons generated by the laser-plasma interaction, has demonstrated an ablation region composed of two ablation fronts. This fact appears due to increasing importance of radiative effects in the energy transport. The linear theory describing the Rayleigh-Taylor instability for single ablation fronts cannot be applied for the stability analysis of double ablation front structures. Therefore, the aim of this thesis is to develop, for the first time, a linear stability theory for this type of hydrodynamic structures.

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.

Four Decades of Studying Global Linear Instability: Progress and Challenges

Global linear instability theory is concerned with the temporal or spatial development of small-amplitude perturbations superposed upon laminar steady or time-periodic three-dimensional flows, which are inhomogeneous in two(and periodic in one)or all three spatial directions.After a brief exposition of the theory,some recent advances are reported. First, results are presented on the implementation of a Jacobian-free Newton–Krylov time-stepping method into a standard finite-volume aerodynamic code to obtain global linear instability results in flows of industrial interest. Second, connections are sought between established and more-modern approaches for structure identification in flows, such as proper orthogonal decomposition and Koopman modes analysis (dynamic mode decomposition), and the possibility to connect solutions of the eigenvalue problem obtained by matrix formation or time-stepping with those delivered by dynamic mode decomposition, residual algorithm, and proper orthogonal decomposition analysis is highlighted in the laminar regime; turbulent and three-dimensional flows are identified as open areas for future research. Finally, a new stable very-high-order finite-difference method is implemented for the spatial discretization of the operators describing the spatial biglobal eigenvalue problem, parabolized stability equation three-dimensional analysis, and the triglobal eigenvalue problem; it is shown that, combined with sparse matrix treatment, all these problems may now be solved on standard desktop computers

Adaptive control system based on lineal control theory for the path-following problem of a car-like mobile robot

The objective of this paper is to design a path following control system for a car-like mobile robot using classical linear control techniques, so that it adapts on-line to varying conditions during the trajectory following task. The main advantages of the proposed control structure is that well known linear control theory can be applied in calculating the PID controllers to full control requirements, while at the same time it is exible to be applied in non-linear changing conditions of the path following task. For this purpose the Frenet frame kinematic model of the robot is linearised at a varying working point that is calculated as a function of the actual velocity, the path curvature and kinematic parameters of the robot, yielding a transfer function that varies during the trajectory. The proposed controller is formed by a combination of an adaptive PID and a feed-forward controller, which varies accordingly with the working conditions and compensates the non-linearity of the system. The good features and exibility of the proposed control structure have been demonstrated through realistic simulations that include both kinematics and dynamics of the car-like robot.

Dynamic analysis of translational shells

In this paper a dynamic analysis of transnational shells is presented. The general linear shell theory is used in conjunction with additional shallow and curved plate approximations. In order to apply some type of extended Levy solution, the shell is assumed to be limited by a rectangular plan form, with two opposite edges simply supported (gable boundary conditions). First, the shells free vibrations are studied in the usual way, obtaining for each Fourier term the natural frequencies as solutions of a transcendental equation. However, solving these equations arises enormous computational difficulties. This paper deals specifically with this problem, trying to reduce its dimension by a discretization procedure. In the shell dynamic characteristics, namely the mass. The shell mass is lumped along a family of coordinate lines. Therefore, the natural frequencies for each harmonic term can be found from the solution of a typical matrix eigenvalues problem and standard numerical techniques can be applied. The shell response to forced vibrations, particularly to earthquake excitation, can be determined by using conventional procedure either in the time or in the frequency domain. Finally, extending the above procedure, any system of translational shells under dynamic loading can be studied. Then, by using matrix methods, a general computer program is written and applied to some illustrative examples. Numerical results has been obtained in two cases: circular cylindrical shell and box girder bridge.

Nonlinear normal modes in mechanical systems: concept and computation with numerical continuation

The purpose of this Project is, first and foremost, to disclose the topic of nonlinear vibrations and oscillations in mechanical systems and, namely, nonlinear normal modes NNMs to a greater audience of researchers and technicians. To do so, first of all, the dynamical behavior and properties of nonlinear mechanical systems is outlined from the analysis of a pair of exemplary models with the harmonic balanced method. The conclusions drawn are contrasted with the Linear Vibration Theory. Then, it is argued how the nonlinear normal modes could, in spite of their limitations, predict the frequency response of a mechanical system. After discussing those introductory concepts, I present a Matlab package called 'NNMcont' developed by a group of researchers from the University of Liege. This package allows the analysis of nonlinear normal modes of vibration in a range of mechanical systems as extensions of the linear modes. This package relies on numerical methods and a 'continuation algorithm' for the computation of the nonlinear normal modes of a conservative mechanical system. In order to prove its functionality, a two degrees of freedom mechanical system with elastic nonlinearities is analized. This model comprises a mass suspended on a foundation by means of a spring-viscous damper mechanism -analogous to a very simplified model of most suspended structures and machines- that has attached a mass damper as a passive vibration control system. The results of the computation are displayed on frequency energy plots showing the NNMs branches along with modal curves and time-series plots for each normal mode. Finally, a critical analysis of the results obtained is carried out with an eye on devising what they can tell the researcher about the dynamical properties of the system.