Search results for "Normal mode"
showing 10 items of 75 documents
Structural and vibrational study of the tautomerism of histamine free-base in solution.
2003
Infrared and Raman spectroscopy in H(2)O and D(2)O and quantum Density Functional calculations were used to determine the structure of histamine free-base in aqueous solution. A quantum mechanical study of the tautomeric equilibrium of histamine free-base in solution was performed at the 6-311G level. Electronic correlation energies were included by using the hybrid functional B3LYP. The solvent was simulated as a continuum characterized by a dielectric constant, and the quantum system (solute) was placed in an ellipsoidal cavity. Solute-solvent electrostatic interaction was calculated by means a multipolar moment expansion introduced in the Hamiltonian. Four relevant histamine conformation…
Coherent Control of Stimulated Emission inside one dimensional Photonic Crystals:Strong Coupling regime
2006
The present paper discusses the stimulated emission, in strong coupling regime, of an atom embedded inside a one dimensional (1D) Photonic Band Gap (PBG) cavity which is pumped by two counter-propagating laser beams. Quantum electrodynamics is applied to model the atom-field interaction, by considering the atom as a two level system, the e.m. field as a superposition of normal modes, the coupling in dipole approximation, and the equations of motion in Wigner-Weisskopf and rotating wave approximations. In addition, the Quasi Normal Mode (QNM) approach for an open cavity is adopted, interpreting the local density of states (LDOS) as the local density of probability to excite one QNM of the ca…
Effect of a finite external heat transfer coefficient on the Darcy-Bénard instability in a vertical porous cylinder
2013
Publised version of an article from the journal: Physics of Fluids. Copyright (2013) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. Article appears in Volume 25 issue 4 of the journal: http://dx.doi.org/10.1063/1.4799253 The onset of thermal convection in a vertical porous cylinder is studied by considering the heating from below and the cooling from above as caused by external forced convection processes. These processes are parametrised through a finite Biot number, and hence through third-kind, or Robin, temperature conditions imposed on the lower and upper b…
Local thermal non-equilibrium effects in the Darcy–Bénard instability of a porous layer heated from below by a uniform flux
2013
Abstract The influence of the lack of thermal equilibrium between the solid phase and the fluid phase on the convective instability in a porous medium is studied. A horizontal layer with parallel and impermeable bounding walls is considered. The lower wall is assumed to be isoflux, and the upper wall isothermal. The basic motionless state is perturbed with small-amplitude disturbances, so that a linear analysis of the instability is carried out with a streamfunction-temperature formulation of the local balance equations. Then, the governing equations are solved for the normal modes, leading to an eigenvalue problem for the neutral stability. This eigenvalue problem is solved analytically, t…
Oligothienoacenes versus oligothiophenes: Impact of ring fusion on the optical properties
2010
The impact of backbone rigidity on the optical properties of thiophene-based compounds is studied by analyzing in detail the geometrical, electronic, optical and vibronic features of a family of oligothienoacenes (nnTAs) in comparison to non-fused α-oligothiophenes (nnTs) by means of quantum-chemical calculations. Ring fusion in nnTAs provokes a greater conjugation in the ground state. However, the change in the bond length alternation upon electronic excitation is very similar in both systems, which is also reflected in a similar evolution of the first optical transition energy with increasing oligomer size. Larger transition energies in nnTAsvs.nnTs arise from an electronic effect rather …
A Weyl's law for black holes
2023
We discuss a Weyl's law for the quasi-normal modes of black holes that recovers the structural features of the standard Weyl's law for the eigenvalues of the Laplacian in compact regions. Specifically, the asymptotics of the counting function $N(\omega)$ of quasi-normal modes of $(d+1)$-dimensional black holes follows a power-law $N(\omega)\sim \mathrm{Vol}_d^{\mathrm{eff}}\omega^d$, with $\mathrm{Vol}_d^{\mathrm{eff}}$ an effective volume determined by the light-trapping and decay properties of the black hole geometry. Closed forms are presented for the Schwarzschild black hole and a quasi-normal mode Weyl's law is proposed for generic black holes. As an application, such Weyl's law could …
Pseudospectrum and Black Hole Quasinormal Mode Instability
2020
We study the stability of quasinormal modes (QNM) in asymptotically flat black hole spacetimes by means of a pseudospectrum analysis. The construction of the Schwarzschild QNM pseudospectrum reveals the following: (i) the stability of the slowest-decaying QNM under perturbations respecting the asymptotic structure, reassessing the instability of the fundamental QNM discussed by Nollert [H. P. Nollert, About the Significance of Quasinormal Modes of Black Holes, Phys. Rev. D 53, 4397 (1996)] as an "infrared" effect; (ii) the instability of all overtones under small-scale ("ultraviolet") perturbations of sufficiently high frequency, which migrate towards universal QNM branches along pseudospec…
Anharmonicity modeling in hydrogen bonded solvent dimers
2021
Abstract Harmonic and anharmonic frequencies of dimers and mixed dimers of water, methanol and benzene were computed and the results were critically analysed to investigate the anharmonicity of the normal mode vibrations within density functional theory (DFT) with empirically included Grimme correction for dispersion (D3). From several options, the B3LYP-D3/6-31++G* level of theory was selected as a good compromise between accuracy and calculation speed, suitable for future modeling of larger solvent clusters. The obtained raw harmonic and anharmonic second-order perturbation theory of vibrational frequencies (VPT2) were additionally scaled using a two-range procedure (below and above 2000 …
Myoglobin on Silica: A Case Study of the Impact of Adsorption on Protein Structure and Dynamics
2013
International audience; If protein structure and function changes upon adsorption are well documented, modification of adsorbed protein dynamics remains a blind spot, despite its importance in biological processes. The adsorption of metmyoglobin on a silica surface was studied by isotherm measurements, microcalorimetry, circular dichroïsm, and UV-visible spectroscopy to determine the thermodynamic parameters of protein adsorption and consequent structure modifications. The mean square displacement and the vibrational densities of states of the adsorbed protein were measured by elastic and inelastic neutron scattering experiments. A decrease of protein flexibility and depletion in low freque…
Introducing coherent time control to cavity magnon-polariton modes
2020
By connecting light to magnetism, cavity-magnon-polaritons (CMPs) can build links from quantum computation to spintronics. As a consequence, CMP-based information processing devices have thrived over the last five years, but almost exclusively been investigated with single-tone spectroscopy. However, universal computing applications will require a dynamic control of the CMP on demand and within nanoseconds. In this work, we perform fast manipulations of the different CMP modes with independent but coherent pulses to the cavity and magnon system. We change the state of the CMP from the energy exchanging beat mode to its normal modes and further demonstrate two fundamental examples of coheren…