CONTRA: Improving the performance of dynamic investigations in natural abundance organic solids by mirror-symmetric constant-time CODEX

We present a minor but essential modification to the CODEX 1D-MAS exchange experiment. The new CONTRA method, which requires minor changes of the original sequence only, has advantages over the previously introduced S-CODEX, since it is less sensitive to artefacts caused by finite pulse lengths. The performance of this variant, including the finite pulse effect, was confirmed by SIMPSON calculations and demonstrated on a number of dynamic systems. (C) 2007 Elsevier Inc. All rights reserved.

Intermediate motions as studied by solid-state separated local field NMR experiments

In this report, the application of a class of separated local field NMR experiments named dipolar chemical shift correlation (DIPSHIFT) for probing motions in the intermediate regime is discussed. Simple analytical procedures based on the Anderson-Weiss (AW) approximation are presented. In order to establish limits of validity of the AW based formulas, a comparison with spin dynamics simulations based on the solution of the stochastic Liouville-von-Neumann equation is presented. It is shown that at short evolution times (less than 30% of the rotor period), the AW based formulas are suitable for fitting the DIPSHIFT curves and extracting kinetic parameters even in the case of jumplike motions. However, full spin dynamics simulations provide a more reliable treatment and extend the frequency range of the molecular motions accessible by DIPSHIFT experiments. As an experimental test, molecular jumps of imidazol methyl sulfonate and trimethylsulfoxonium iodide, as well as the side-chain motions in the photoluminescent polymer poly[2-methoxy-5-(2(')-ethylhexyloxy)-1,4-phenylenevinylene], were characterized. Possible extensions are also discussed. (c) 2008 American Institute of Physics.

Determination of chemical shielding tensor of an indole carbon and application of tryptophan orientation of a membrane peptide

Using tryptophan C-13-enriched at the C-4 (C epsilon(3)) of the indole, the orientation of the C epsilon(3) chemical shift tensor relative to the C epsilon(3)-H dipolar axis was determined from the C-13 chemical shift/C-13-H-1 dipolar 2D NMR powder pattern. The principal values obtained were 208, 137 and 15 ppm with sigma(33) perpendicular to the indole plane, and sigma(11) (least shielded direction) 5 degrees off the C epsilon(3)-H bond toward C xi(3). The side off the C epsilon(3)-H bond was determined by comparing the reduced chemical shift anisotropies obtained by solid-state NMR and from molecular dynamics calculations of [4-C-13] tryptophans in gramicidin A aligned in phospholipid membranes. (C) 1999 Elsevier Science B.V. All rights reserved.

Axial mixing in rotating drums using magnetic resonance imaging using bran as a model for solid state fermentations

Magnetic resonance imaging (MRI) is an easily automated, reliable technique to investigate axial mixing within rotating drums. Moist bran can be clearly differentiated from dry bran using MRI allowing a non-segregating tracer for axial mixing. For a 20-cm diameter drum, the axial dispersion coefficient in the particle bed was 0.51 cm s(-2). Axial dispersion is scale-dependent.

Mathematical Modelling of the Dynamics of Granular Materials in a Rotating Cylinder

The current study is aimed at the development of a theoretical simulation tool based on Discrete Element Method (DEM) to 'interpret granular dynamics of solid bed in the cross section of the horizontal rotating cylinder at the microscopic level and subsequently apply this model to establish the transition behaviour, mixing and segregation.The simulation of the granular motion developed in this work is based on solving Newton's equation of motion for each particle in the granular bed subjected to the collisional forces, external forces and boundary forces. At every instant of time, the forces are tracked and the positions velocities and accelarations of each partcle is The software code for this simulation is written in VISUAL FORTRAN 90 After checking the validity of the code with special tests, it is used to investigate the transition behaviour of granular solids motion in the cross section of a rotating cylinder for various rotational speeds and fill fraction.This work is hence directed towards a theoretical investigation based on Discrete Element Method (DEM) of the motion of granular solids in the radial direction of the horizontal cylinder to elucidate the relationship between the operating parameters of the rotating cylinder geometry and physical properties ofthe granular solid.The operating parameters of the rotating cylinder include the various rotational velocities of the cylinder and volumetric fill. The physical properties of the granular solids include particle sizes, densities, stiffness coefficients, and coefficient of friction Further the work highlights the fundamental basis for the important phenomena of the system namely; (i) the different modes of solids motion observed in a transverse crosssection of the rotating cylinder for various rotational speeds, (ii) the radial mixing of the granular solid in terms of active layer depth (iii) rate coefficient of mixing as well as the transition behaviour in terms of the bed turnover time and rotational speed and (iv) the segregation mechanisms resulting from differences in the size and density of particles.The transition behaviour involving its six different modes of motion of the granular solid bed is quantified in terms of Froude number and the results obtained are validated with experimental and theoretical results reported in the literature The transition from slumping to rolling mode is quantified using the bed turnover time and a linear relationship is established between the bed turn over time and the inverse of the rotational speed of the cylinder as predicted by Davidson et al. [2000]. The effect of the rotational speed, fill fraction and coefficient of friction on the dynamic angle of repose are presented and discussed. The variation of active layer depth with respect to fill fraction and rotational speed have been investigated. The results obtained through simulation are compared with the experimental results reported by Van Puyvelde et. at. [2000] and Ding et at. [2002].The theoretical model has been further extended, to study the rmxmg and segregation in the transverse direction for different particle sizes and their size ratios. The effect of fill fraction and rotational speed on the transverse mixing behaviour is presented in the form of a mixing index and mixing kinetics curve. The segregation pattern obtained by the simulation of the granular solid bed with respect to the rotational speed of the cylinder is presented both in graphical and numerical forms. The segregation behaviour of the granular solid bed with respect to particle size, density and volume fraction of particle size has been investigated. Several important macro parameters characterising segregation such as mixing index, percolation index and segregation index have been derived from the simulation tool based on first principles developed in this work.

Slicing of soft, flexible solids with industrial applications

Thin slices of soft flexible solids have negligible bending resistance and hence store negligible elastic strain energy; furthermore such offcuts are rarely permanently deformed after slicing. Cutting forces thus depend only on work of separation (toughness work) and friction. These simplifying assumptions are not as restrictive as it might seem, and the mechanics are found to apply to a wide variety of foodstuffs and biological materials. The fracture toughness of such materials may be determined from cutting experiments: the use of scissors instrumented for load and displacement is a popular method where toughness is obtained from the work areas beneath load–displacement plots. Surprisingly, there is no analysis for the variation of forces with scissor blade opening and this paper provides the theory. Comparison is made with experimental results in cutting with scissors. The analysis is generalised to cutting with blades of variable curvature and applied to a commercial food cutting device having a rotating spiral plan form blade. The strong influence of the ‘slice/push ratio’ (blade tangential speed to blade edge normal speed) on the cutting forces is revealed. Small cutting forces are important in food cutting machinery as damage to slices is minimised. How high slice/push ratios may be achieved by choice of blade profile is discussed.

Advances towards a pressurised rotating fluidised bed combustor

Rotating fluidised Beds offer the potential for high intensity combustion, large turndown and extended range of fluidising velocity due to the imposition of an artificial gravitational field. Low thermal capacity should also allow rapid response to load changes. This thesis describes investigations of the validity of these potential virtues. Experiments, at atmospheric pressure, were conducted in flow visualisation rigs and a combustor designed to accommodate a distributor 200mm diameter and 80mm axial length. Ancillary experiments were conducted in a 6" diameter conventional fluidised bed. The investigations encompassed assessment of; fluidisation and elutriation, coal feed requirements, start-up and steady-state combustion using premixed propane and air, transition from propane to coal combustion and mechanical design. Assessments were made of an elutriation model and some effects of particle size on the combustion of premixed fuel gas and air. The findings were: a) more reliable start-up and control methods must be developed. Combustion of premixed propane and air led to severe mechanical and operating problems. Manual control of coal combustion was inadequate. b) Design criteria must encompass pressure loss, mechanical strength and high temperature resistance. The flow characteristics of ancillaries and the distributor must be matcheo. c) Fluidisation of a range of particle sizes was investigated. New correlations for minimum fluidisation and fully supported velocities are proposed. Some effects on elutriation of particle size and the distance between the bed surface and exhaust port have been identified. A conic distributor did not aid initial bed distribution. Furthermore, airflow instability was encountered with this distributor shape. Future use of conic distributors is not recommended. Axial solids mixing was found to be poor. A coal feeder was developed which produced uniform fuel distribution throughout the bed. The report concludes that small scale inhibits development of mechanical design and exploration of performance. future research requires larger combustors and automatic control.

Multifilter rotating shadowband radiometer calibration for spectral aerosol optical depth retrievals over Sao Paulo City, Brazil

Multifilter rotating shadowband radiometer (MFRSR) calibration values for aerosol optical depth (AOD) retrievals were determined by means of the general method formulated by Forgan [Appl. Opt. 33, 4841 (1994)] at a polluted urban site. The obtained precision is comparable with the classical method, the Langley plot, applied on clean mountaintops distant of pollution sources. The AOD retrieved over Sao Paulo City with both calibration procedures is compared with the Aerosol Robotic Network data. The observed results are similar, and, except for the shortest wavelength (415 nm), the MFRSR`s AOD is systematically overestimated by similar to 0.03. (c) 2008 Optical Society of America.

Transiting exoplanets from the CoRoT space mission XIV. CoRoT-11b: a transiting massive ""hot-Jupiter"" in a prograde orbit around a rapidly rotating F-type star

The CoRoT exoplanet science team announces the discovery of CoRoT-11b, a fairly massive hot-Jupiter transiting a V = 12.9 mag F6 dwarf star (M(*) = 1.27 +/- 0.05 M(circle dot), R(*) = 1.37 +/- 0.03 R(circle dot), T(eff) = 6440 +/- 120 K), with an orbital period of P = 2.994329 +/- 0.000011 days and semi-major axis a = 0.0436 +/- 0.005 AU. The detection of part of the radial velocity anomaly caused by the Rossiter-McLaughlin effect shows that the transit-like events detected by CoRoT are caused by a planet-sized transiting object in a prograde orbit. The relatively high projected rotational velocity of the star (upsilon sin i(star) = 40 +/- 5 km s(-1)) places CoRoT-11 among the most rapidly rotating planet host stars discovered so far. With a planetary mass of M(p) = 2.33 +/- 0.34 M(Jup) and radius R(p) = 1.43 +/- 0.03 R(Jup), the resulting mean density of CoRoT-11b (rho(p) = 0.99 +/- 0.15 g/cm(3)) can be explained with a model for an inflated hydrogen-planet with a solar composition and a high level of energy dissipation in its interior.

Alfveacuten continuum deformation by kinetic geodesic effect in rotating tokamak plasmas

Using a quasitoroidal set of coordinates with coaxial circular magnetic surfaces, Vlasov equation is solved for collisionless plasmas in drift approach and a perpendicular dielectric tensor is found for large aspect ratio tokamaks in a low frequency band. Taking into account plasma rotation and charge separation parallel electric field, it is found that an ion geodesic effect deform Alfveacuten wave continuum producing continuum minimum at the rational magnetic surfaces, which depends on the plasma rotation and poloidal mode numbers. In kinetic approach, the ion thermal motion defines the geodesic effect but the mode frequency also depends on electron temperature. A geodesic ion Alfveacuten mode predicted below the continuum minimum has a small Landau damping in plasmas with Maxwell distribution but the plasma rotation may drive instability.

Dust-induced instability in a rotating plasma

The effect of immobile dust on stability of a magnetized rotating plasma is analyzed. In the presence of dust, a term containing an electric field appears in the one-fluid equation of plasma motion. This electric field leads to an instability of the magnetized rotating plasma called the dust-induced rotational instability (DRI). The DRI is related to the charge imbalance between plasma ions and electrons introduced by the presence of charged dust. In contrast to the well-known magnetorotational instability requiring the decreasing radial profile of the plasma rotation frequency, the DRI can appear for an increasing rotation frequency profile. (c) 2008 American Institute of Physics.

Systematic investigation of a family of gradient-dependent functionals for solids

Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation (GGA), as well as variations of PBE GGA, such as PBEsol and similar functionals, PBE-type functionals employing a tighter Lieb-Oxford bound, and combinations thereof. On a test set of 60 solids, we perform a system-by-system analysis for selected functionals and a full statistical analysis for all of them. The impact of restoring the gradient expansion and of tightening the Lieb-Oxford bound is discussed, and confronted with previous results obtained from other codes, functionals or test sets. No functional is uniformly good for all investigated systems, but surprisingly, and pleasingly, the simplest possible modifications to PBE turn out to have the most beneficial effect on its performance. The atomization energy of molecules was also considered and on a testing set of six molecules, we found that the PBE functional is clearly the best, the others leading to strong overbinding.

Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids

One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory [Perdew-Burke-Ernzerhof (PBE) GGA] and a recently proposed modification designed specifically for solids (PBEsol) are identified as particular members of a family of functionals taking their parameters from different properties of homogeneous or inhomogeneous electron liquids. Three further members of this family are constructed and tested, together with the original PBE and PBEsol, for atoms, molecules, and solids. We find that PBE, in spite of its popularity in solid-state physics and quantum chemistry, is not always the best performing member of the family and that PBEsol, in spite of having been constructed specifically for solids, is not the best for solids. The performance of GGAs for finite systems is found to sensitively depend on the choice of constraints stemming from infinite systems. Guidelines both for users and for developers of density functionals emerge from this work.

Gravitational stability of simply rotating Myers-Perry black holes: Tensorial perturbations

We study the stability of D >= 7 asymptotically flat black holes rotating in a single two-plane against tensor-type gravitational perturbations. The extensive search of quasinormal modes for these black holes did not indicate any presence of growing modes, implying the stability of simply rotating Myers-Perry black holes against tensor-type perturbations.

Graviton emission in the bulk by a simply rotating black hole

In this work, we study the emission of tensor-type gravitational degrees of freedom from a higher-dimensional, simply rotating black hole in the bulk. The decoupled radial part of the corresponding field equation is first solved analytically in the limit of low-energy emitted particles and low-angular momentum of the black hole in order to derive the absorption probability. Both the angular and radial equations are then solved numerically, and the comparison of the analytical and numerical results shows a very good agreement in the low and intermediate energy regimes. By using our exact, numerical results we compute the energy and angular-momentum emission rates and their dependence on the spacetime parameters such as the number of additional spacelike dimensions and the angular momentum of the black hole. Particular care is given to the convergence of our results in terms of the number of modes taken into account in the calculation and the multiplicity of graviton tensor modes that correspond to the same angular-momentum numbers.