Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition

A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The solute polarization is included using electrostatic embedded calculations at the MP2/aug-cc-pVDZ level giving a dipole moment of 2.25 D, corresponding to an increase of 76% compared to the calculated gas-phase value. Using statistically uncorrelated configurations sampled from the MC simulation,first-principle size-extensive calculations are performed to obtain the solvatochromic shift. Analysis is then made of the origin of the blue shift. Results both at the optimized geometry and in room-temperature liquid water show that hydrogen bonds of water with phenol promote a red shift when phenol is the proton-donor and a blue shift when phenol is the proton-acceptor. In the case of the optimized clusters the calculated shifts are in very good agreement with results obtained from mass-selected free jet expansion experiments. In the liquid case the contribution of the solute-solvent hydrogen bonds partially cancels and the total shift obtained is dominated by the contribution of the outer solvent water molecules. Our best result, including both inner and outer water molecules, is 570 +/- 35 cm(-1), in very good agreement with the small experimental shift of 460 cm(-1) for the absorption maximum.

Quantum fields with noncommutative target spaces

Quantum field theories (QFT's) on noncommutative spacetimes are currently under intensive study. Usually such theories have world sheet noncommutativity. In the present work, instead, we study QFT's with commutative world sheet and noncommutative target space. Such noncommutativity can be interpreted in terms of twisted statistics and is related to earlier work of Oeckl [R. Oeckl, Commun. Math. Phys. 217, 451 (2001)], and others [A. P. Balachandran, G. Mangano, A. Pinzul, and S. Vaidya, Int. J. Mod. Phys. A 21, 3111 (2006); A. P. Balachandran, A. Pinzul, and B. A. Qureshi, Phys. Lett. B 634,434 (2006); A.P. Balachandran, A. Pinzul, B.A. Qureshi, and S. Vaidya, arXiv:hep-th/0608138; A.P. Balachandran, T. R. Govindarajan, G. Mangano, A. Pinzul, B.A. Qureshi, and S. Vaidya, Phys. Rev. D 75, 045009 (2007); A. Pinzul, Int. J. Mod. Phys. A 20, 6268 (2005); G. Fiore and J. Wess, Phys. Rev. D 75, 105022 (2007); Y. Sasai and N. Sasakura, Prog. Theor. Phys. 118, 785 (2007)]. The twisted spectra of their free Hamiltonians has been found earlier by Carmona et al. [J. M. Carmona, J. L. Cortes, J. Gamboa, and F. Mendez, Phys. Lett. B 565, 222 (2003); J. M. Carmona, J. L. Cortes, J. Gamboa, and F. Mendez, J. High Energy Phys. 03 (2003) 058]. We review their derivation and then compute the partition function of one such typical theory. It leads to a deformed blackbody spectrum, which is analyzed in detail. The difference between the usual and the deformed blackbody spectrum appears in the region of high frequencies. Therefore we expect that the deformed blackbody radiation may potentially be used to compute a Greisen-Zatsepin-Kuzmin cutoff which will depend on the noncommutative parameter theta.

Magnetic properties of Fe(3)O(4) nanoparticles coated with oleic and dodecanoic acids

Magnetic nanoparticles (NP) of magnetite (Fe(3)O(4)) coated with oleic acid (OA) and dodecanoic acid (DA) were synthesized and investigated through transmission electron microscopy (TEM), magnetization M, and ac magnetic susceptibility measurements. The OA coated samples were produced with different magnetic concentrations (78%, 76%, and 65%) and the DA sample with 63% of Fe(3)O(4). Images from TEM indicate that the NP have a nearly spherical geometry and mean diameter similar to 5.5 nm. Magnetization measurements, performed in zero-field cooled (ZFC) and field cooled processes under different external magnetic fields H, exhibited a maximum at a given temperature T(B) in the ZFC curves, which depends on the NP coating (OA or DA), magnetite concentration, and H. The temperature T(B) decreases monotonically with increasing H and, for a given H, the increase in the magnetite concentration results in an increase in T(B). The observed behavior is related to the dipolar interaction between NP, which seems to be an important mechanism in all samples studied. This is supported by the results of the ac magnetic susceptibility chi(ac) measurements, where the temperature in which chi' peaks for different frequencies follows the Vogel-Fulcher model, a feature commonly found in systems with dipolar interactions. Curves of H versus T(B)/T(B) (H=0) for samples with different coatings and magnetite concentrations collapse into a universal curve, indicating that the qualitative magnetic behavior of the samples may be described by the NP themselves, instead of the coating or the strength of the dipolar interaction. Below T(B), M versus H curves show a coercive field (H(C)) that increases monotonically with decreasing temperature. The saturation magnetization (M(S)) follows the Bloch's law and values of M(S) at room temperature as high as 78 emu/g were estimated, a result corresponding to similar to 80% of the bulk value. The overlap of M/M(S) versus H/T curves for a given sample and the low H(C) at high temperatures suggest superparamagnetic behavior in all samples studied. The overlap of M/M(S) versus H curves at constant temperature for different samples indicates that the NP magnetization behavior is preserved, independently of the coating and magnetite concentration. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3311611]

Crossover between distinct mechanisms of microwave photoresistance in bilayer systems

We report on temperature-dependent magnetoresistance measurements in balanced double quantum wells exposed to microwave irradiation for various frequencies. We have found that the resistance oscillations are described by the microwave-induced modification of electron distribution function limited by inelastic scattering (inelastic mechanism), up to a temperature of T*similar or equal to 4 K. With increasing temperature, a strong deviation of the oscillation amplitudes from the behavior predicted by this mechanism is observed, presumably indicating a crossover to another mechanism of microwave photoresistance, with similar frequency dependence. Our analysis shows that this deviation cannot be fully understood in terms of contribution from the mechanisms discussed in theory.

High-order fractional microwave-induced resistance oscillations in two-dimensional systems

We report on the observation of microwave-induced resistance oscillations associated with the fractional ratio n/m of the microwave irradiation frequency to the cyclotron frequency for m up to 8 in a two-dimensional electron system with high electron density. The features are quenched at high microwave frequencies independent of the fractional order m. We analyze temperature, power, and frequency dependencies of the magnetoresistance oscillations and discuss them in connection with existing theories.

Absorption of planar waves in a draining bathtub

We present an analysis of the absorption of acoustic waves by a black hole analogue in (2 + 1) dimensions generated by a fluid flow in a draining bathtub. We show that the low-frequency absorption length is equal to the acoustic hole circumference and that the high-frequency absorption length is 4 times the ergoregion radius. For intermediate values of the wave frequency, we compute the absorption length numerically and show that our results are in excellent agreement with the low-and high-frequency limits. We analyze the occurrence of superradiance, manifested as negative partial absorption lengths for corotating modes at low frequencies.

Electromagnetic absorption cross section of Reissner-Nordstroumlm black holes revisited

The absorption cross section of Reissner-Nordstroumlm black holes for the electromagnetic field is computed numerically for arbitrary frequencies, taking into account the coupling of the electromagnetic and gravitational perturbations. We also compute the conversion coefficients of electromagnetic to gravitational waves by scattering from a Reissner-Nordstroumlm black hole.

Electromagnetic absorption cross section of Reissner-Nordstrom black holes

The absorption cross section of Reissner-Nordstrom black holes for the electromagnetic field is computed numerically for arbitrary frequencies. The numerical results are in excellent agreement with the low- and high-frequency limits, which are obtained with analytical methods. Special emphasis is given to the extreme Reissner-Nordstrom black hole case.

Instability of the time dependent Horava-Witten model

We consider scalar perturbations in the time dependent Horava-Witten model in order to probe its stability. We show that during the nonsingular epoque the model evolves without instabilities until it encounters the curvature singularity where a big crunch is supposed to occur. We compute the frequencies of the scalar field oscillation during the stable period and show how the oscillations can be used to prove the presence of such a singularity.

Evolution of perturbations of squashed Kaluza-Klein black holes: Escape from instability

The squashed Kaluza-Klien (KK) black holes differ from the Schwarzschild black holes with asymptotic flatness or the black strings even at energies for which the KK modes are not excited yet, so that squashed KK black holes open a window in higher dimensions. Another important feature is that the squashed KK black holes are apparently stable and, thereby, let us avoid the Gregory-Laflamme instability. In the present paper, the evolution of scalar and gravitational perturbations in time and frequency domains is considered for these squashed KK black holes. The scalar field perturbations are analyzed for general rotating squashed KK black holes. Gravitational perturbations for the so-called zero mode are shown to be decayed for nonrotating black holes, in concordance with the stability of the squashed KK black holes. The correlation of quasinormal frequencies with the size of extra dimension is discussed.

Mechanism of point-defect diffusion in a two-dimensional colloidal crystal

The dynamics and mechanism of migration of a vacancy point defect in a two-dimensional (2D) colloidal crystal are studied using numerical simulations. We find that the migration of a vacancy is always realized by topology switching between its different configurations. From the temperature dependence of the topology switch frequencies, we obtain the activation energies for possible topology transitions associated with the vacancy diffusion in the 2D crystal. (C) 2011 American Institute of Physics. [doi:10.1063/1.3615287]

Effect of long cyclic exchanges on the magnetic properties of bcc (3)He

Using path-integral Monte Carlo calculations, we have calculated ring exchange frequencies in the bcc phase of solid (3)He for densities from melting to the highest stable density. We evaluate 42 different exchange frequencies from two atoms up to eight atoms and find their Gruneisen exponents. Using a fit to these frequencies, we calculate the contribution to the Curie-Weiss temperature, Theta(CW), and upper critical magnetic field, B(c2), for even longer exchanges using a lattice Monte Carlo procedure. We find that contributions from seven-and eight-particle exchanges make a significant contribution to Theta(CW) and B(c2) at melting density. Comparison with experimental data is given.

Internal Strain Distribution in Freestanding Porous Silicon

Elastic properties of freestanding porous silicon layers fabricated by electrochemical anodization were studied by Raman scattering. Different anodization currents provided different degrees of porosity in the nanometer scale. Raman lines corresponding to the longitudinal optical phonons of crystalline and amorphous phases were observed. The amorphous volume fraction increased and the phonon frequencies for both phases decreased with increasing porosity. A strain distribution model is proposed whose fit to the experimental results indicates that the increasing nanoscale porosity causes strain relaxation in the amorphous domains and strain buildup in the crystalline ones. The present analysis has significant implications on the estimation of the crystalline Si domain's characteristic size from Raman scattering data. (C) 2009 The Electrochemical Society. [DOI: 10.1149/1.3225832] All rights reserved.

State protection under collective damping and diffusion

In this paper we provide a recipe for state protection in a network of oscillators under collective damping and diffusion. Our strategy is to manipulate the network topology, i.e., the way the oscillators are coupled together, the strength of their couplings, and their natural frequencies, in order to create a relaxation-diffusion-free channel. This protected channel defines a decoherence-free subspace (DFS) for nonzero-temperature reservoirs. Our development also furnishes an alternative approach to build up DFSs that offers two advantages over the conventional method: it enables the derivation of all the network-protected states at once, and also reveals, through the network normal modes, the mechanism behind the emergence of these protected domains.

Psychogenetics of Turner syndrome: an investigation of 28 subjects and respective controls using the Bender test and Piagetian scales

Piagetian scales and the Bender visual motor gestalt test (BT) were applied to 28 subjects with universal 45, X Turner syndrome (TS), and their respective controls, in order to investigate their cognitive performance. Dermatoglyphics were also analyzed to obtain clues concerning embryological changes that may have appeared during development of the nervous system and could be associated with cognitive performance of TS patients. Dermatoglyphic pattern distribution was similar to that reported in previous studies of TS individuals: ulnar loops in the digital patterns and finger ridge, a-b, and A'-d counts were more frequent, while arch and whorl patterns were less frequent compared to controls. However, we did not find higher frequencies of hypothenar pattern, maximum atd angle, and ulnarity index in our TS subjects, unlike other investigations. Furthermore, we found significant differences between TS and control T line index values. The BT scores were also lower in probands, as has been previously reported, revealing a neurocognitive deficit of visual motor perception in TS individuals, which could be due to an absence of, or deficiency in, cerebral hemispheric lateralization. However, TS subjects seemed to improve their performance on BT with age. Cognitive performance of the TS subjects was not significantly different from that of controls, confirming a previous study in which TS performance was found to be similar to that of the normal Brazilian population. There were significant correlations between BT scores and Piagetian scale levels with dermatoglyphic parameters. This association could be explained by changes in the common ectodermal origin of the epidermis and the central nervous system. TS subjects seem to succeed in compensating their spatial impairments in adapting their cognitive and social contacts. We concluded that genetic counseling should consider cognitive and psychosocial difficulties presented by TS subjects, providing appropriate treatment and orientation for them and their families.