Search results for " mechanics"
showing 10 items of 5066 documents
The vibrational levels of methane obtained from analyses of high-resolution spectra
2006
International audience; Methane and its tetrahedral isotopologues are spherical-top molecules whose high-resolution rovibrational spectra can only be analyzed in detail, thanks to sophisticated symmetry-adapted tensorial models. However, the effective Hamiltonian parameters of such models do not give direct access to the positions of the vibrational sublevels. In this paper, we present a calculation of the vibrational level positions for 12CH4, 13CH4, 12CD4 and 13CD4 performed using the effective Hamiltonian parameters obtained through recent analyses. We also include the results of a re-analysis of the octad system of 12CH4 performed with a higher order of the development which slightly im…
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
2013
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond network in water. Here, we present new insights into the nature of local interactions in water obtained using a novel energy decomposition method. Our simulations reveal that while a water molecule forms, on average, two strong donor and two strong acceptor bonds, there is a significant asymmetry in the energy of these contacts. We demonstrate that this asymmetry is a result of small instantaneous distortions of hydrogen bonds, which appear as fluctuations on …
Complex power distribution analysis in plates covered with passive constrained layer damping patches
2012
International audience; The vibration of a plate partially covered with a passive constrained layer damping (PCLD) patch is studied from an energetic point of view. The damped plate is excited by an acoustic plane wave. The study is done with a numerical two-dimensional multilayer plate model. Results of the present model are compared to those obtained with three-dimensional finite element models. It is shown that the present model gives accurate results, even for the layer's inner behavior. It is less expansive in terms of computational cost; hence, it can simulate efficiently the structure for higher frequencies. Mathematical formulas for complex mechanical power are presented, and the li…
Dynamic stability of plane elastic frames
1982
Abstract The stability of plane elastic frames subjected to a vertical foundation motion of the stationary, ergodic type is investigated. The equations of motion are obtained in modal co-ordinates, with account taken of many modes of vibration. The problem is subsequently reduced to the study of only the first mode of vibration. By considering a particular case, the stability domains are sketched as functions of the variation of the rigidities of the beam-column connecting joints and as functions of the number of stories.
A quantum mechanics/molecular mechanics study of the acylation reaction of TEM1 β-lactamase and penicillanate
2000
The acylation step in β-lactamase catalyzed hydrolysis of β-lactams has been explored by means of a quantum mechanics/molecular mechanics approach (AM1/CHARMM). The TEM1 enzyme, a class A β-lactamase, and the penicillanate constitute the system employed in our study. The entire molecular system is divided into a quantum and a classical region: the quantum part is composed by the substrate, the serine Ser70 and the essential moieties of key active site residues, Lys73, Ser130 and Glu166, as well as a water molecule present in the active site region, while the classical part is formed by the remaining residues and structural waters of the enzyme. In particular, the sequence of steps proposed …
Numerical simulations demonstrate that the double tapering of the spatualae of lizards and insects maximize both detachment resistance and stability
2011
Many biological attachment devices of insects, spiders and geckos consist of arrays of hairs (setae), which are terminated by contact elements of different shapes. However, the most frequently observed shape is a thin plate-like spatula. In spite of a rather wide range of sizes, most spatulae of different animals are not uniform, but rather possess a gradient in thickness and width. Here we show that the spatulae of insects and geckos become gradually thinner and wider approaching the end. This geometrical effect is explained in the present paper, by using a numerical approach for the modelling of the van der Waals adhesion and friction between the contact elements and the substrate. The ap…
Quantum logic gates by adiabatic passage
2006
International audience; We present adiabatic passage techniques for the realisation of one and two-qubit quantum Gates. These methods use evolution along dark-states of the system, avoiding decoherence effects such as spontaneous emission. The advantage of these methods is their robustness: they are insensitive to the fluctuations of the parameters and to partial knowledge of the system.
Semiclassical approximation in the magnetic problem of exchange-coupled mixed valence clusters
1994
Abstract The frameworks of the applicability of the semiclassical adiabatic approach suggested by Borras-Almenar, Coronado and Tsukerblat to the magnetic problem of mixed valence clusters are considered in a model taking into account magnetic exchange, double exchange and vibronic interaction. The results for the quantum-mechanical and semicalssical calculation of the temperature-variable magnetic moments are compared with those within the scope of the semiclassical approximation for the dimeric d 1 —d 2 clusters and trimeric d 1 —d 1 —d 2 systems with partial delocalization over a pair of ions. The semiclassical approach describes with high accuracy the temperature dependencies of the magn…
Adiabatic evolution of quantum-mechanical systems
1991
A description of the adiabatic approximation in terms of the time-evolution operator is presented. Corrections to the approximation are studied, and it is seen that these can be obtained in a simple way in the case of a rapidly oscillating Hamiltonian.
Geometric factors in the adiabatic evolution of classical systems
1992
Abstract The adiabatic evolution of the classical time-dependent generalized harmonic oscillator in one dimension is analyzed in detail. In particular, we define the adiabatic approximation, obtain a new derivation of Hannay's angle requiring no averaging principle and point out the existence of a geometric factor accompanying changes in the adiabatic invariant.