Dynamic treatment of vibrational energy relaxation in a heterogeneous and fluctuating environment

A computational approach to describe the energy relaxation of a high-frequency vibrational mode in a fluctuating heterogeneous environment is outlined. Extending previous work [H. Fujisaki, Y. Zhang, and J.E. Straub, J. Chem. Phys. {\bf 124}, 144910 (2006)], second-order time-dependent perturbation theory is employed which includes the fluctuations of the parameters in the Hamiltonian within the vibrational adiabatic approximation. This means that the time-dependent vibrational frequencies along an MD trajectory are obtained via a partial geometry optimization of the solute with fixed solvent and a subsequent normal mode calculation. Adopting the amide I mode of N-methylacetamide in heavy water as a test problem, it is shown that the inclusion of dynamic fluctuations may significantly change the vibrational energy relaxation. In particular, it is found that relaxation occurs in two phases, because for short times ($\lesssim$ 200 fs) the spectral density appears continuous due to the frequency-time uncertainty relation, while at longer times the discrete nature of the bath becomes apparent. Considering the excellent agreement between theory and experiment, it is speculated if this behavior can explain the experimentally obtained biphasic relaxation the amide I mode of N-methylacetamide.Comment: 24 pages, 7 figures, submitted to J. Chem. Phy

Budding and vesiculation induced by conical membrane inclusions

Conical inclusions in a lipid bilayer generate an overall spontaneous curvature of the membrane that depends on concentration and geometry of the inclusions. Examples are integral and attached membrane proteins, viruses, and lipid domains. We propose an analytical model to study budding and vesiculation of the lipid bilayer membrane, which is based on the membrane bending energy and the translational entropy of the inclusions. If the inclusions are placed on a membrane with similar curvature radius, their repulsive membrane-mediated interaction is screened. Therefore, for high inclusion density the inclusions aggregate, induce bud formation, and finally vesiculation. Already with the bending energy alone our model allows the prediction of bud radii. However, in case the inclusions induce a single large vesicle to split into two smaller vesicles, bending energy alone predicts that the smaller vesicles have different sizes whereas the translational entropy favors the formation of equal-sized vesicles. Our results agree well with those of recent computer simulations.Comment: 11 pages, 12 figure

Asymmetry in shape causing absolute negative mobility

We propose a simple classical concept of nanodevices working in an absolute negative mobility (ANM) regime: The minimal spatial asymmetry required for ANM to occur is embedded in the geometry of the transported particle, rather than in the channel design. This allows for a tremendous simplification of device engineering, thus paving the way towards practical implementations of ANM. Operating conditions and performance of our model device are investigated, both numerically and analytically.Comment: 6 pages; accepted for publication in PR

The Evolution of Cuspy Triaxial Galaxies Harboring Central Black Holes

We use numerical simulations to study the evolution of triaxial elliptical galaxies with central black holes. In contrast to earlier numerical studies which used galaxy models with central density ``cores,'' our galaxies have steep central cusps, like those observed in real ellipticals. As a black hole grows in these cuspy triaxial galaxies, the inner regions become rounder owing to chaos induced in the orbit families which populate the model. At larger radii, however, the models maintain their triaxiality, and orbital analyses show that centrophilic orbits there resist stochasticity over many dynamical times. While black hole induced evolution is strong in the inner regions of these galaxies, and reaches out beyond the nominal ``sphere of influence'' of a black hole, our simulations do not show evidence for a rapid {\it global} transformation of the host. The triaxiality of observed elliptical galaxies is therefore not inconsistent with the presence of supermassive black holes at their centers.Comment: 15 pages, 7 figures (1 color). Accepted for publication in Ap

From algebra to logic: there and back again -- the story of a hierarchy

This is an extended survey of the results concerning a hierarchy of languages that is tightly connected with the quantifier alternation hierarchy within the two-variable fragment of first order logic of the linear order.Comment: Developments in Language Theory 2014, Ekaterinburg : Russian Federation (2014

Intercalation effect on hyperfine parameters of Fe in FeSe superconductor with Tc = 42 K

57Fe-Mossbauer spectra of superconducting beta-FeSe, the Li/NH3 intercalate product and a subsequent sample of this intercalate treated with moist He gas have been measured in temperature range 4.7 - 290 K. A correlation is established between hyperfine parameters and critical temperature Tc in these phases. A strong increase of isomer shift upon intercalation is explained by a charge transfer from the Li/NH3 intercalate to the FeSe layers resulting in an increase of Tc up to 42 K. A significant decrease of the quadrupole splitting above 240 K has been attributed to diffusive motion of Li+ ions within the interlamellar space.Comment: 6 pages, 5 figures, 1 tabl

Phase behaviour of a symmetrical binary fluid mixture

We have investigated the phase behaviour of a symmetrical binary fluid mixture for the situation where the chemical potentials $\mu_1$ and $\mu_2$ of the two species differ. Attention is focused on the set of interparticle interaction strengths for which, when $\mu_1=\mu_2$, the phase diagram exhibits both a liquid-vapor critical point and a tricritical point. The corresponding phase behaviour for the case $\mu_1\ne\mu_2$ is investigated via integral-equation theory calculations within the mean spherical approximation (MSA), and grand canonical Monte Carlo (GCMC) simulations. We find that two possible subtypes of phase behaviour can occur, these being distinguished by the relationship between the critical lines in the full phase diagram in the space of temperature, density, and concentration. We present the detailed form of the phase diagram for both subtypes and compare with the results from GCMC simulations, finding good overall agreement. The scenario via which one subtype evolves into the other, is also studied, revealing interesting features.Comment: 22 pages, 13 figure

Stellar kinematics for the central spheroid in the Polar Disk Galaxy NGC4650A

We have obtained high angular resolution, high signal-to-noise spectra of the Calcium triplet absorption lines on the photometric axes of the stellar spheroid in the polar disk galaxy NGC4650A. Along the major axis, the observed rotation and velocity dispersion measurements show the presence of a kinematically decoupled nucleus, and a flat velocity dispersion profile. The minor axis kinematics is determined for the first time: along this direction some rotation is measured, and the velocity dispersion is nearly constant and slightly increases at larger distances from the center. The new high resolution kinematic data suggest that the stellar component in NGC4650A resembles a nearly-exponential oblate spheroid supported by rotation. The main implications of these results on the previous mass models for NGC4650A are discussed. Moreover, the new kinematic data set constraints on current models for the formation scenarios of Polar Ring Galaxies (PRGs), supporting a slow accretion rather then a secondary strong dissipative event.Comment: 25 pages, 8 figures, accepted for publication in the Astrophysical Journa

Electron correlations in Co2_2Mn1−x_{1-x}Fex_xSi Heusler compounds

This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. The analysis has been performed by means of first-principles band-structure calculations based on the local approximation to spin-density functional theory (LSDA). Correlation effects are treated in terms of the Dynamical Mean-Field Theory (DMFT) and the LSDA+U approach. The formalism is implemented within the Korringa-Kohn-Rostoker (KKR) Green's function method. In good agreement with the available experimental data the magnetic and spectroscopic properties of the compound are explained in terms of strong electronic correlations. In addition the correlation effects have been analysed separately with respect to their static or dynamical origin. To achieve a quantitative description of the electronic structure of Co$_2$Mn$_{1-x}$Fe$_x$Si both static and dynamic correlations must be treated on equal footing.Comment: 12 pages, 5 figure