Dynamic transitions in a two dimensional associating lattice gas model

Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a two dimensional lattice gas where particles interact through a soft core potential and orientational degrees of freedom. The competition between soft core potential and directional attractive forces results in a high density liquid phase, a low density liquid phase, and a gas phase. Besides anomalies in the behavior of the density with the temperature at constant pressure and of the diffusion coefficient with density at constant temperature are also found. The two liquid phases are separated by a coexistence line that ends in a bicritical point. The low density liquid phase is separated from the gas phase by a coexistence line that ends in tricritical point. The bicritical and tricritical points are linked by a critical lambda-line. The high density liquid phase and the fluid phases are separated by a second critical tau-line. We then investigate how the diffusion coefficient behaves on different regions of the chemical potential-temperature phase diagram. We find that diffusivity undergoes two types of dynamic transitions: a fragile-to-strong transition when the critical lambda-line is crossed by decreasing the temperature at a constant chemical potential; and a strong-to-strong transition when the critical tau-line is crossed by decreasing the temperature at a constant chemical potential.

Unusual magneto-optical phenomenon reveals low energy spin dispersion in the spin-1 anisotropic Heisenberg antiferromagnetic chain system NiCl(2)-4SC(NH(2))(2)

Electron paramagnetic resonance measurements of NiCl(2)-4SC(NH(2))(2) reveal the low-energy spin dispersion, including a magnetic-field interval in which the two-magnon continuum is within k(B)T of the ground state, allowing a continuum of excitations over a range of k states, rather than only the k=0 single-magnon excitations. This produces a novel Y shape in the frequency-field EPR spectrum measured at T >= 1.5 K. Since the interchain coupling J(perpendicular to)< k(B)T, this shape can be reproduced by a single S=1 antiferromagnetic Heisenberg chain with a strong easy-plane single-ion anisotropy. Importantly, the combination of experiment and modeling we report herein demonstrates a powerful approach to probing spin dispersion in a wide range of interacting magnetic systems without the stringent sample requirements and complications associated with inelastic scattering experiments.

Structure of (46)Ti at low excitation energy

The nucleus (46)Ti has been studied with the reaction (42)Ca((7)Li,p2n)(46)Ti at a bombarding energy of 31 MeV. Thin target foils backed with a thick Au layer were used. Five new levels of negative parity were observed. Several lifetimes have been determined with the Doppler shift attenuation method. Low-lying experimental negative-parity levels are assigned to three bands with K(pi) = 3, 0, and 4, which are interpreted in terms of the large-scale shell model, considering particle-hole excitations from d(3/2) and s(1/2) orbitals. Shell model calculations were performed using a few effective interactions. However, good agreement was not achieved in the description of either negative- or positive-parity low-lying levels.

Experimental study of (6)He + (9)Be elastic scattering at low energies

New data for the (6)He + (9)Be reaction at E(1ab) = 16.2 and 21.3 MeV have been taken and analyzed. The effect of the collective couplings to the excited states of the target has been studied by means of coupled-channels calculations, using a double-folding potential for the bare interaction between the colliding nuclei, supplemented with a phenomenological imaginary part of Woods-Saxon type. In addition, three- and four-body continuum-discretized coupled-channels calculations have been performed to investigate the effect of the projectile breakup on the elastic scattering. Both effects, the coupling to target and projectile excited states, are found to affect significantly the elastic scattering. The trivial local polarization potential extracted from the continuum-discretized coupled-channels calculations indicates that continuum couplings produce a repulsive real part and a long-range imaginary part in the projectile-target interaction.

On the influence of non-thermal pressure on the mass determination of galaxy clusters

Aims. Given that in most cases just thermal pressure is taken into account in the hydrostatic equilibrium equation to estimate galaxy cluster mass, the main purpose of this paper is to consider the contribution of all three non-thermal components to total mass measurements. The non-thermal pressure is composed by cosmic rays, turbulence and magnetic pressures. Methods. To estimate the thermal pressure we used public XMM-Newton archival data of five Abell clusters to derive temperature and density profiles. To describe the magnetic pressure, we assume a radial distribution for the magnetic field, B(r) proportional to rho(alpha)(g). To seek generality we assume alpha within the range of 0.5 to 0.9, as indicated by observations and numerical simulations. Turbulent motions and bulk velocities add a turbulent pressure, which is considered using an estimate from numerical simulations. For this component, we assume an isotropic pressure, P(turb) = 1/3 rho(g)(sigma(2)(r) + sigma(2)(t)). We also consider the contribution of cosmic ray pressure, P(cr) proportional to r(-0.5). Thus, besides the gas (thermal) pressure, we include these three non-thermal components in the magnetohydrostatic equilibrium equation and compare the total mass estimates with the values obtained without them. Results. A consistent description for the non-thermal component could yield a variation in mass estimates that extends from 10% to similar to 30%. We verified that in the inner parts of cool core clusters the cosmic ray component is comparable to the magnetic pressure, while in non-cool core clusters the cosmic ray component is dominant. For cool core clusters the magnetic pressure is the dominant component, contributing more than 50% of the total mass variation due to non-thermal pressure components. However, for non-cool core clusters, the major influence comes from the cosmic ray pressure that accounts for more than 80% of the total mass variation due to non-thermal pressure effects. For our sample, the maximum influence of the turbulent component to the total mass variation can be almost 20%. Although all of the assumptions agree with previous works, it is important to notice that our results rely on the specific parametrization adopted in this work. We show that this analysis can be regarded as a starting point for a more detailed and refined exploration of the influence of non-thermal pressure in the intra-cluster medium (ICM).

Cooperative scattering and radiation pressure force in dense atomic clouds

Atomic clouds prepared in ""timed Dicke"" states, i.e. states where the phase of the oscillating atomic dipole moments linearly varies along one direction of space, are efficient sources of superradiant light emission [Scully et al., Phys. Rev. Lett. 96, 010501 (2006)]. Here, we show that, in contrast to previous assertions, timed Dicke states are not the states automatically generated by incident laser light. In reality, the atoms act back on the driving field because of the finite refraction of the cloud. This leads to nonuniform phase shifts, which, at higher optical densities, dramatically alter the cooperative scattering properties, as we show by explicit calculation of macroscopic observables, such as the radiation pressure force.

Entanglement of Low-Energy Excitations in Conformal Field Theory

In a quantum critical chain, the scaling regime of the energy and momentum of the ground state and low-lying excitations are described by conformal field theory (CFT). The same holds true for the von Neumann and Renyi entropies of the ground state, which display a universal logarithmic behavior depending on the central charge. In this Letter we generalize this result to those excited states of the chain that correspond to primary fields in CFT. It is shown that the nth Renyi entropy is related to a 2n-point correlator of primary fields. We verify this statement for the critical XX and XXZ chains. This result uncovers a new link between quantum information theory and CFT.

Low-bias negative differential resistance in graphene nanoribbon superlattices

We theoretically investigate negative differential resistance (NDR) for ballistic transport in semiconducting armchair graphene nanoribbon (aGNR) superlattices (5 to 20 barriers) at low bias voltages V(SD) < 500 mV. We combine the graphene Dirac Hamiltonian with the Landauer-Buttiker formalism to calculate the current I(SD) through the system. We find three distinct transport regimes in which NDR occurs: (i) a ""classical"" regime for wide layers, through which the transport across band gaps is strongly suppressed, leading to alternating regions of nearly unity and zero transmission probabilities as a function of V(SD) due to crossing of band gaps from different layers; (ii) a quantum regime dominated by superlattice miniband conduction, with current suppression arising from the misalignment of miniband states with increasing V(SD); and (iii) a Wannier-Stark ladder regime with current peaks occurring at the crossings of Wannier-Stark rungs from distinct ladders. We observe NDR at voltage biases as low as 10 mV with a high current density, making the aGNR superlattices attractive for device applications.

Low-temperature study of a new nevirapine pseudopolymorph

The title compound (systematic name: 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b: 2',3'-e][1,4] diazepin-6-one butanol 0.3-solvate), C15H14N4O center dot 0.3C(4)H(9)OH, was crystallized in a new triclinic pseudopolymorphic form, a butanol solvate, and the crystal structure determined at 150 K. The molecular conformation of this new form differs from that reported previously, although the main intermolecular hydrogen-bond pattern remains the same. N-H center dot center dot center dot O hydrogen bonds [N center dot center dot center dot O = 2.957 (3) angstrom] form centrosymmetric dimers and the crystal packing of this new pseudopolymorph generates infinite channels along the b axis.

Adenosine binding to low-molecular-weight purine nucleoside phosphorylase: the structural basis for recognition based on its complex with the enzyme from Schistosoma mansoni

Schistosomes are unable to synthesize purines de novo and depend exclusively on the salvage pathway for their purine requirements. It has been suggested that blockage of this pathway could lead to parasite death. The enzyme purine nucleoside phosphorylase (PNP) is one of its key components and molecules designed to inhibit the low-molecular-weight (LMW) PNPs, which include both the human and schistosome enzymes, are typically analogues of the natural substrates inosine and guanosine. Here, it is shown that adenosine both binds to Schistosoma mansoni PNP and behaves as a weak micromolar inhibitor of inosine phosphorolysis. Furthermore, the first crystal structures of complexes of an LMW PNP with adenosine and adenine are reported, together with those with inosine and hypoxanthine. These are used to propose a structural explanation for the selective binding of adenosine to some LMW PNPs but not to others. The results indicate that transition-state analogues based on adenosine or other 6-amino nucleosides should not be discounted as potential starting points for alternative inhibitors.

Prevalence of fibromyalgia in a low socioeconomic status population

Background: The aim of this study was to estimate the prevalence of fibromyalgia, as well as to assess the major symptoms of this syndrome in an adult, low socioeconomic status population assisted by the primary health care system in a city in Brazil. Methods: We cross-sectionally sampled individuals assisted by the public primary health care system (n = 768, 35-60 years old). Participants were interviewed by phone and screened about pain. They were then invited to be clinically assessed (304 accepted). Pain was estimated using a Visual Analogue Scale (VAS). Fibromyalgia was assessed using the Fibromyalgia Impact Questionnaire (FIQ), as well as screening for tender points using dolorimetry. Statistical analyses included Bayesian Statistics and the Kruskal-Wallis Anova test (significance level = 5%). Results: From the phone-interview screening, we divided participants (n = 768) in three groups: No Pain (NP) (n = 185); Regional Pain (RP) (n = 388) and Widespread Pain (WP) (n = 106). Among those participating in the clinical assessments, (304 subjects), the prevalence of fibromyalgia was 4.4% (95% confidence interval [2.6%; 6.3%]). Symptoms of pain (VAS and FIQ), feeling well, job ability, fatigue, morning tiredness, stiffness, anxiety and depression were statically different among the groups. In multivariate analyses we found that individuals with FM and WP had significantly higher impairment than those with RP and NP. FM and WP were similarly disabling. Similarly, RP was no significantly different than NP. Conclusion: Fibromyalgia is prevalent in the low socioeconomic status population assisted by the public primary health care system. Prevalence was similar to other studies (4.4%) in a more diverse socioeconomic population. Individuals with FM and WP have significant impact in their well being.

Low-frequency Raman spectra and fragility of imidazolium ionic liquids

Raman spectra within the 5-200 cm(-1) range have been recorded as a function of temperature for different ionic liquids based on imidazolium cations. A correlation has been found between fragility and the temperature dependence of the strength of fast relaxational motions. Understanding quasielastic scattering as the relaxational contribution to ionic mean-squared displacement elucidates some effects on ionic liquids' fragility resulting from modifications in the chemical structure. (C) 2010 American Institute of Physics. [doi:10.1063/1.3462962]

Spectroscopic, structural, and functional characterization of the alternative low-spin state of horse heart cytochrome c

The alternative low-spin states of Fe3+ and Fe2+ cytochrome c induced by SDS or AOT/hexane reverse micelles exhibited the heme group in a less rhombic symmetry and were characterized by electron paramagnetic resonance, UV-visible, CD, magnetic CD, fluorescence, and Raman resonance. Consistent with the replacement of Met 80 by another strong field ligand at the sixth heme iron coordination position, Fe3+ ALSScytc exhibited 1-nm Soret band blue shift and e enhancement accompanied by disappearance of the 695-nm charge transfer band. The Raman resonance, CD, and magnetic CD spectra of Fe3+ and Fe2+ ALSScytc exhibited significant changes suggestive of alterations in the heme iron microenvironment and conformation and should not be assigned to unfold because the Trp(59) fluorescence remained quenched by the neighboring heme group. ALSScytc was obtained with His(33) and His(26) carboxyethoxylated horse cytochrome c and with tuna cytochrome c (His(33) replaced by Asn) pointing out Lys(79) as the probable heme iron ligand. Fe3+ ALSScytc retained the capacity to cleave tert-butylhydroperoxide and to be reduced by dithiothreitol and diphenylacetaldehyde but not by ascorbate. Compatible with a more open heme crevice, ALSScytc exhibited a redox potential similar to 200 mV lower than the wild-type protein (1220 mV) and was more susceptible to the attack of free radicals.

Intermolecular vibrations and fast relaxations in supercooled ionic liquids

Short-time dynamics of ionic liquids has been investigated by low-frequency Raman spectroscopy (4 < omega < 100 cm(-1)) within the supercooled liquid range. Raman spectra are reported for ionic liquids with the same anion, bis(trifluoromethylsulfonyl)imide, and different cations: 1-butyl-3-methylimidazolium, 1-hexyl-3-methylimidazolium, 1-butyl-1-methylpiperidinium, trimethylbutylammonium, and tributylmethylammonium. It is shown that low-frequency Raman spectroscopy provides similar results as optical Kerr effect (OKE) spectroscopy, which has been used to study intermolecular vibrations in ionic liquids. The comparison of ionic liquids containing aromatic and non-aromatic cations identifies the characteristic feature in Raman spectra usually assigned to librational motion of the imidazolium ring. The strength of the fast relaxations (quasi-elastic scattering, QES) and the intermolecular vibrational contribution (boson peak) of ionic liquids with non-aromatic cations are significantly lower than imidazolium ionic liquids. A correlation length assigned to the boson peak vibrations was estimated from the frequency of the maximum of the boson peak and experimental data of sound velocity. The correlation length related to the boson peak (similar to 19 angstrom) does not change with the length of the alkyl chain in imidazolium cations, in contrast to the position of the first-sharp diffraction peak observed in neutron and X-ray scattering measurements of ionic liquids. The rate of change of the QES intensity in the supercooled liquid range is compared with data of excess entropy, free volume, and mean-squared displacement recently reported for ionic liquids. The temperature dependence of the QES intensity in ionic liquids illustrates relationships between short-time dynamics and long-time structural relaxation that have been proposed for glass-forming liquids. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3604533]

Abundance of sedentary consumers and sessile organisms along the wave exposure gradient of subtropical rocky shores of the south-west Atlantic

Sedentary consumers play an important role on populations of prey and, hence, their patterns of abundance, distribution and coexistence on shores are important to evaluate their potential influence on ecosystem dynamics. Here, we aimed to describe their spatio-temporal distribution and abundance in relation to wave exposure in the intertidal rocky shores of the south-west Atlantic to provide a basis for further understanding of ecological processes in this system. The abundance and composition of the functional groups of sessile organisms and sedentary consumers were taken by sampling the intertidal of sheltered and moderately exposed shores during a period of one year. The sublittoral fringe of sheltered areas was dominated by macroalgae, while the low midlittoral was dominated by bare rock and barnacles. In contrast, filter-feeding animals prevailed at exposed shores, probably explaining the higher abundance of the predator Stramonita haemastoma at these locations. Limpets were more abundant at the midlittoral zone of all shores while sea urchins were exclusively found at the sublittoral fringe of moderately exposed shores, therefore, adding grazing pressure on these areas. The results showed patterns of coexistence, distribution and abundance of those organisms in this subtropical area, presumably as a result of wave action, competition and prey availability. It also brought insights on the influence of top-down and bottom-up processes in this area.