Search results for " vibration"
showing 10 items of 296 documents
Hexacarbonyls of Mo, W, and Sg: Metal–CO Bonding Revisited
2017
Calculations of the first bond dissociation energies (FBDEs) and other molecular properties of M(CO)6, where M = Mo, W, and Sg, have been performed using a variety of nonrelativistic and relativistic methods, such as ZORA-DFT, X2c+AMFI-CCSD(T), and Dirac–Coulomb density functional theory. The aim of the study is to assist experiments on the measurements of the FBDE of Sg(CO)6. We have found that, different from the results published earlier, the metal–CO bond in Sg(CO)6 should be weaker than that in W(CO)6. A comparison of the relativistic and nonrelativistic FBDE values, as well as molecular orbital and vibrational frequency analyses within both the nonrelativistic and relativistic approac…
Effect of molecular Stokes shift on polariton dynamics
2021
When the enhanced electromagnetic field of a confined light mode interacts with photoactive molecules, the system can be driven into the regime of strong coupling, where new hybrid light-matter states, polaritons, are formed. Polaritons, manifested by the Rabi split in the dispersion, have shown potential for controlling the chemistry of the coupled molecules. Here, we show by angle-resolved steady-state experiments accompanied by multi-scale molecular dynamics simulations that the molecular Stokes shift plays a significant role in the relaxation of polaritons formed by organic molecules embedded in a polymer matrix within metallic Fabry-Pérot cavities. Our results suggest that in the case …
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
2003
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-lin…
Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron
2019
In this article, we propose a vibronic pseudo Jahn–Teller model for partially delocalized mixed-valence molecules aimed to describe the magnetic coupling between the localized spins mediated by the delocalized electron. The simplest partially delocalized system that retains the main studied features is assumed to consist of a one-electron mixed-valence dimer, which is connected to the two terminal magnetic ions. The model involves the following key interactions: electron transfer in the spin-delocalized subsystem of a mixed-valence molecule, which is mimicked by a dimeric unit, coupling of the itinerant electrons with the molecular vibrations, and isotropic magnetic exchange between the loc…
Enhancing tracking performance in a smartphone-based navigation system for visually impaired people
2016
In this paper we show how to enhance the tracking performance of Arianna, a low-cost augmented reality system designed to meet the needs of people with problems of orientation, people with sight impairment and blind people. For augmented reality system we mean the design of: i) a set of paths and tags to be deployed in the environment, realized in various ways depending on the context (decorative elements easily identifiable, colorful stripes, QR code, RFID, etc.); ii) an instrument of mediation between the reality and the user (typically a smartphone) to access the information disseminated in the environment by means of a camera and provide a vibration feedback signal to the users for foll…
Vibration control strategy for large-scale structures with incomplete multi-actuator system and neighbouring state information
2016
The synthesis of optimal controllers for vibrational protection of large-scale structures with multiple actuation devices and partial state information is a challenging problem. In this study, the authors present a design strategy that allows computing this kind of controllers by using standard linear matrix inequality optimisation tools. To illustrate the main elements of the new approach, a five-story structure equipped with two interstory actuation devices and subjected to a seismic disturbance is considered. For this control setup, three different controllers are designed: an ideal state-feedback H 8 controller with full access to the complete state information and two static output-fee…
Damage identification of a jacket support structure for offshore wind turbines
2020
Offshore jacket structures are regarded as a suitable type of support structure for offshore wind turbines in immediate water depths. Because of the welded tubular members used and environmental conditions, offshore jackets are often subjected to fatigue damages during their service life. Underwater sensors can provide measurements of the structural vibration signals and provide an efficient way to detect damages at early stages. In this work, simplified forms of the damages are assumed, random damages are imposed on the jacket structure, and damaged indicators are established from combination of modal shapes. Then, a response surface is constructed mapping the damage indicators and damages…
MTA apical barrier: In vitro study of the use of ultrasonic vibration
2016
Background: The apexification is the first alternative treatment on a permanent tooth when, after a tooth trauma and in the presence of immature apex trauma, pulp necrosis occurs. Many studies have demonstrated the efficacy of mineral trioxide aggregate (MTA) as apical sealing material of choice in these cases, but has a degree of filtration as all other materials. The objective of this study was to analyze the seal ability of MTA on the duct walls in immature teeth unirradicular apexes, using indirect vibration. Material and Methods: The study was conducted on 45 teeth divided into 3 groups: Group A or control group in which no vibration for placing the MTA was used, Group B and C or group…
Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds
2016
We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used P…
A FEM model of rail track-ground system to calculate the ground borne vibrations: A case of rail track with wooden sleepers and k-fastenings at Caste…
2007
The prediction of ground borne vibrations is an important issue that needs a multidisciplinary research approach. The principal topics concern both the interaction between train and rail and the interaction between rail track and ground.