Thermodynamical studies of irreversible sorption of CO2 by Wyodak coal

Differential scanning calorimetry (DSC), temperature programmed desorption mass spectrometry (TPD-MS) and small angle neutron scattering (SANS) were used to investigate CO2 uptake by the Wyodak coal. The adsorption of carbon dioxide on Wyodak coal was studied by DSC. The exotherms evident at low temperatures are associated with the uptake of CO2 suggesting that carbon dioxide interacts strongly with the coal surface. The reduction in the value of the exotherms between the first and second runs for the Wyodak coal suggests that some CO2 is irreversibly bound to the structure even after heating to 200 °C DSC results also showed that adsorption of CO2 on the coal surface is an activated process and presumably at the temperature of the exotherms there is enough thermal energy to overcome the activation energy for adsorption. The adsorption process is instantly pursued by much slower diffusion of the gas molecules into the coal matrix (absorption). Structural rearrangement in coal by CO2 is examined by change in the glass transition temperature of coal after CO2 uptake at different pressures. The amount of gas dissolved in the coal increases with increasing CO2 pressure. TPD-MS showed that CO2 desorption from the Wyodak coal follows a first order kinetic model. Increase in the activation energy for desorption with pre-adsorbed CO2 pressure suggests that higher pressures facilitate the transport of CO2 molecules through the barriers therefore the amount of CO2 uptake by the coal is greater at higher pressures and more attempts are required to desorb CO2 molecules sorbed at elevated pressures. These conclusions were further confirmed by examining the Wyodak coal structure in high pressure CO 2 by SANS.

Global Quantum Correlation in the Ising model

We study quantum correlations in an isotropic Ising ring under the effects of a transverse magnetic field. After characterizing the behavior of two-spin quantum correlations, we extend our analysis to global properties of the ring, using a figure of merit for quantum correlations that shows enough sensitivity to reveal the drastic changes in the properties of the system at criticality. This opens up the possibility to relate statistical properties of quantum many-body systems to suitably tailored measures of quantum correlations that capture features going far beyond standard quantum entanglement.

Progress, challenges and perspectives in positron physics:Report on the XIIth international positron workshop

A report is presented of the XIIth International Workshop on Positron and Positronium Physics (Sandbjerg, Denmark, 19-21 July 2003). This workshop covered positron and positronium interactions with atoms, molecules and condensed matter systems. One key development reported was the first creation in the laboratory of low-energy antihydrogen atoms. Facets of positron-electron many-body systems were also considered, including the positronium molecule and BEC gases of positronium atoms. Aspects of the future of the field were discussed, including the development of new theoretical and experimental capabilities.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states

The solution of the time-dependent Schrodinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600397]

Global quantum correlations in finite-size spin chains

We perform an extensive study of the properties of global quantum correlations in finite-size one-dimensional quantum spin models at finite temperature. By adopting a recently proposed measure for global quantum correlations (Rulli and Sarandy 2011 Phys. Rev. A 84 042109), called global discord, we show that critical points can be neatly detected even for many-body systems that are not in their ground state. We consider the transverse Ising model, the cluster-Ising model where three-body couplings compete with an Ising-like interaction, and the nearest-neighbor XX Hamiltonian in transverse magnetic field. These models embody our canonical examples showing the sensitivity of global quantum discord close to criticality. For the Ising model, we find a universal scaling of global discord with the critical exponents pertaining to the Ising universality class.

Scaling of the entanglement spectrum near quantum phase transitions

The entanglement spectrum describing quantum correlations in many-body systems has been recently recognized as a key tool to characterize different quantum phases, including topological ones. Here we derive its analytically scaling properties in the vicinity of some integrable quantum phase transitions and extend our studies also to nonintegrable quantum phase transitions in one-dimensional spin models numerically. Our analysis shows that, in all studied cases, the scaling of the difference between the two largest nondegenerate Schmidt eigenvalues yields with good accuracy critical points and mass scaling exponents.

Fluid Shear Induces Conformation Change in Human Blood Protein von Willebrand Factor in Solution

Many of the physiological functions of von Willebrand Factor (VWF), including its binding interaction with blood platelets, are regulated by the magnitude of applied fluid/hydrodynamic stress. We applied two complementary strategies to study the effect of fluid forces on the solution structure of VWF. First, small-angle neutron scattering was used to measure protein conformation changes in response to laminar shear rates (G) up to 3000/s. Here, purified VWF was sheared in a quartz Couette cell and protein conformation was measured in real time over length scales from 2-140 nm. Second, changes in VWF structure up to 9600/s were quantified by measuring the binding of a fluorescent probe 1,1'-bis(anilino)-4-,4'-bis(naphtalene)-8,8'-disulfonate (bis-ANS) to hydrophobic pockets exposed in the sheared protein. Small angle neutron scattering studies, coupled with quantitative modeling, showed that VWF undergoes structural changes at G < 3000/s. These changes were most prominent at length scales <10 nm (scattering vector (q) range >0.6/nm). A mathematical model attributes these changes to the rearrangement of domain level features within the globular section of the protein. Studies with bis-ANS demonstrated marked increase in bis-ANS binding at G > 2300/s. Together, the data suggest that local rearrangements at the domain level may precede changes at larger-length scales that accompany exposure of protein hydrophobic pockets. Changes in VWF conformation reported here likely regulate protein function in response to fluid shear.

Area laws and entanglement distillability of thermal states

We study the entanglement distillability properties of thermal states of many-body systems Following the ideas presented in [6, A Ferraro et al., Phys. Rev Lett 100, 080502 (2008)], we first discuss the appearance of bound entanglement in those systems satisfying an entanglement area law Then, we extend these results to other topologies, not necessarily satisfying an entanglement area law We also study whether bound entanglement survives in the macroscopic limit of an infinite number of particles.

Reconstructing the quantum state of oscillator networks with a single qubit

We introduce a scheme to reconstruct arbitrary states of networks composed of quantum oscillators-e. g., the motionalstate of trapped ions or the radiation state of coupled cavities. The scheme involves minimal resources and minimal access, in the sense that it (i) requires only the interaction between a one-qubit probe and a single node of the network; (ii) provides the Weyl characteristic function of the network directly from the data, avoiding any tomographic transformation; (iii) involves the tuning of only one coupling parameter. In addition, we show that a number of quantum properties can be extracted without full reconstruction of the state. The scheme can be used for probing quantum simulations of anharmonic many-body systems and quantum computations with continuous variables. Experimental implementation with trapped ions is also discussed and shown to be within reach of current technology.

The solution structure of 1:2 phenol/N-methylpyridinium bis{(trifluoromethyl)sulfonyl}imide liquid mixtures

Neutron diffraction has been used to investigate the liquid structure of a 1:2 solution of phenol in the ionic liquid N-methylpyridinium bis{(trifluoromethyl)sulfonyl}imide at 60 ◦C, using the empirical potential structure refinement (EPSR) process to model the data obtained from the SANDALS diffractometer at ISIS. Addition of phenol results in suppression of the melting point of the pyridinium salt and formation of a room temperature solution with aromatic phenol–cation and phenol-OH to anion hydrogen-bonding interactions.

Presentation of lacrimo-auriculodento- digital (LADD) syndrome in a young female patient

BACKGROUND: Lacrimo-auriculo-dento-digital (LADD) syndrome (OMIM #149730) is an autosomal-dominant congenital disorder that can be caused by heterozygous mutations in the tyrosine kinase domains of the genes encoding fibroblast growth factor receptors 2 (FGFR2) and 3 (FGFR3), and has been found in association with a mutation in the FGF10 gene, which encodes an Fgfr ligand. Clinical signs vary, but the condition is characterised by involvement of the lacrimal and salivary systems, cup-shaped ears, hearing loss and dental abnormalities. Additional features may include involvement of the hands and feet with other body systems particularly the kidneys.

CASE REPORT: Previous literature on the subject has been reviewed and this case is the first presentation of LADD syndrome in the Republic of Ireland, as a sporadic case in a 12-year-old girl who exhibited a range of dental and digital anomalies.

TREATMENT: Her general medical practitioner managed her medical care whilst her oral care necessitated a multidisciplinary approach involving restorative and orthodontic elements.

FOLLOW-UP: The initial restorative phase of treatment has successfully improved the appearance of the patient's anterior teeth using direct resin composite build-ups.

Local order and frustration in the geometrically frustrated spinels Cd1-xZnxV2O4

Orbitally degenerate frustrated spinels, Cd1-xZnxV2O4, with 0 <= x <= 1 were investigated using elastic and inelastic neutron scattering techniques. In the end members with x=0 and 1, a tetragonal distortion (c < a) has been observed upon cooling mediated by a Jahn-Teller distortion that gives rise to orbital ordering. This leads to the formation of spin chains in the ab-plane that upon further cooling, Neel ordering is established due to interchain coupling. In the doped compositions, however, the bulk susceptibility, chi, shows that the macroscopic transitions to cooperative orbital ordering and long-range antiferromagnetic ordering are suppressed. However, the inelastic neutron scattering measurements suggest that the dynamic spin correlations at low temperatures have similar one-dimensional characteristics as those observed in the pure samples. The pair density function analysis of neutron diffraction data shows that the local atomic structure does not become random with doping but rather consists of two distinct environments corresponding to ZnV2O4 and CdV2O4. This indicates that short-range orbital ordering is present which leads to the one-dimensional character of the spin correlations even in the low temperature cubic phase of the doped compositions.

Electron-phonon thermalization in a scalable method for real-time quantum dynamics

We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe time scales from attoseconds to hundreds of picoseconds. Contrary to Ehrenfest dynamics, it can thermalize starting from a variety of initial conditions, including electronic population inversion. While an electronic temperature can be defined in terms of a nonequilibrium entropy, a Fermi-Dirac distribution in general emerges only after thermalization. These results can be used to construct a kinetic model of electron-phonon equilibration based on the explicit quantum dynamics.

The time-dependent close-coupling method for atomic and molecular collision processes

We review the development of the time-dependent close-coupling method to study atomic and molecular few body dynamics. Applications include electron and photon collisions with atoms, molecules, and their ions.