Properties of high-strength concrete mixes containing PFA and ggbs

The effects of incorporating pulverized fuel ash (PFA) and ground granulated blastfurnace slag (ggbs) on the workability (slump), adiabatic temperature rise during hydration and long-term (up to 570 days) strength of high-strength concretes have been measured. Binary (PFA/ggbs and Portland cement) and ternary (PFA/ggbs plus microsilica and Portland cement) blends at water-binder ratios from 0.38 to 0.20 have been tested. The results show broadly similar effects to those in lower strength concrete, although of differing magnitude in some cases. Some potential advantages of ternary blends for optimization of properties have been demonstrated.

Strong-field photodetachment of H- by few-cycle laser pulses

The recent adiabatic saddle-point method of Shearer et al. [ Phys. Rev. A 84 033409 (2011)] is applied to study strong-field photodetachment of H- by few-cycle linearly polarized laser pulses of frequencies near the two-photon detachment threshold. The behavior of the saddle points in the complex-time plane for a range of laser parameters is explored. A detailed analysis of the influence of laser intensities [(2×1011)–(6.5 × 1011) W/cm2], midinfrared laser wavelengths (1800–2700 nm), and various values of the carrier envelope phase (CEP) on (i) three-dimensional probability detachment distributions, (ii) photoangular distributions (PADs), (iii) energy spectra, and (iv) momentum distributions are presented. Examination of the probability distributions and PADs reveal main lobes and jetlike structures. Bifurcation phenomena in the probability distributions and PADs are also observed as the wavelength and intensity increase. Our simulations show that the (i) probability distributions, (ii) PADs, and (iii) energy spectra are extremely sensitive to the CEP and thus measuring such distributions provides a useful tool for determining this phase. The symmetrical properties of the electron momentum distributions are also found to be strongly correlated with the CEP and this provides an additional robust method for measuring the CEP of a laser pulse. Our calculations further show that for a three-cycle pulse inclusion of all eight saddle points is required in the evaluation of the transition amplitude to yield an accurate description of the photodetachment process. This is in contrast to recent results for a five-cycle pulse.

Structure and interactions of ultracold Yb ions and Rb atoms

In order to study ultracold charge-transfer processes in hybrid atom-ion traps, we have mapped out the potential-energy curves and molecular parameters for several low-lying states of the Rb, Yb+ system. We employ both a multireference configuration interaction and a full configuration interaction (FCI) approach. Turning points, crossing points, potential minima, and spectroscopic molecular constants are obtained for the lowest five molecular states. Long-range parameters, including the dispersion coefficients, are estimated from our ab initio data. The separated-atom ionization potentials and atomic polarizability of the ytterbium atom (ad=128.4 atomic units) are in good agreement with experiment and previous calculations. We present some dynamical calculations for (adiabatic) scattering lengths for the two lowest (Yb, Rb+) channels that were carried out in our work. However, we find that the pseudopotential approximation is rather limited in validity and only applies to nK temperatures. The adiabatic scattering lengths for both the triplet and singlet channels indicate that both are large and negative in the FCI approximation.

Nonadiabatic forces in ion-solid interactions:The initial stages of radiation damage

The Born-Oppenheimer approximation is the keystone for molecular dynamics simulations of radiation damage processes; however, actual materials response involves nonadiabatic energy exchange between nuclei and electrons. In this work, time dependent density functional theory is used to calculate the electronic excitations produced by energetic protons in Al. We study the influence of these electronic excitations on the interatomic forces and find that they differ substantially from the adiabatic case, revealing a nontrivial connection between electronic and nuclear stopping that is absent in the adiabatic case. These results unveil new effects in the early stages of radiation damage cascades.

An ignition key for atomic-scale engines

A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational atomic motion with a large gain in kinetic energy. The activation exploits sharp features in the electronic structure, and constitutes, in effect, an ignition key for atomic-scale motors. A controlling factor for the effect is the non-equilibrium dynamical response matrix for small-amplitude atomic motion under current. This matrix can be found from the steady-state electronic structure by a simpler static calculation, providing a way to detect the likely appearance, or otherwise, of non-conservative dynamics, in advance of real-time modelling.

Detached-Eddy Simulation of a Louver-Cooling Scheme for Turbine Blades

The performance of a louver-cooling scheme on a flat plate was analyzed using a detached-eddy-simulation turbulence model. It was assumed that the louver-cooling scheme was tested in a wind tunnel with the mainstream flow velocity of 20 m/s, equivalent to a Reynolds number of 16,200, based on the jet diameter. Turbulence closure was achieved by a realizable k-e-based detached-eddy-simulation turbulence model. Solutions of two blowing ratios of 0.5 and 1 were successfully obtained by running parallel on 16 nodes on a computer cluster. The flowfields were found to be highly unsteady and oscillatory in nature, with the maximum fluctuation of the adiabatic effectiveness as high as 15% of the time-averaged value. It is shown that the fluctuations in the adiabatic effectiveness are mainly caused by the spanwise fluctuation of the coolant jet and the unsteady vortical structures created by the interaction of the jet and the mainstream.

Numerically Investigating the Effects of Cross-Links in Scaled Microchannel Heat Sinks

Thermal management as a method of heightening performance in miniaturized electronic devices using microchannel heat sinks has recently become of interest to researchers and the industry. One of the current challenges is to design heat sinks with uniform flow distribution. A number of experimental studies have been conducted to seek appropriate designs for microchannel heat sinks. However, pursuing this goal experimentally can be an expensive endeavor. The present work investigates the effect of cross-links on adiabatic two-phase flow in an array of parallel channels. It is carried out using the three dimensional mixture model from the computational fluid dynamics software, FLUENT 6.3. A straight channel and two cross-linked channel models were simulated. The cross-links were located at 1/3 and 2/3 of the channel length, and their widths were one and two times larger than the channel width. All test models had 45 parallel rectangular channels, with a hydraulic diameter of 1.59 mm. The results showed that the trend of flow distribution agrees with experimental results. A new design, with cross-links incorporated, was proposed and the results showed a significant improvement of up to 55% on flow distribution compared with the standard straight channel configuration without a penalty in the pressure drop. Further discussion about the effect of cross-links on flow distribution, flow structure, and pressure drop was also documented.

yambo: An ab initio tool for excited state calculations

yambo is an ab initio code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle energies are calculated within the GW approximation for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local density approximation. yambo is a plane-wave code that, although particularly suited for calculations of periodic bulk systems, has been applied to a large variety of physical systems. yambo relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large number of degrees of freedom. The code has a user-friendly command-line based interface, flexible 110 procedures and is interfaced to several publicly available density functional ground-state codes.

MFM imaging of micron-sized permalloy ellipses

The magnetic domain structure of micron-sized elliptic permalloy elements has been studied by magnetic force microscope (MFM) measurements, and has been compared to results from micromagnetic simulations. The elements all have the same aspect ratio, whereas the inter-elemental distance has been varied. Both the zero-field states and in field domain configurations have been studied. In zero-applied field, two different stable flux-closure states were found in both the MFM measurements and in the simulations. The different stable domain states occur as a result of minute differences in the local magnetic environment occurring during the demagnetization process. (C) 2004 Elsevier B.V. All rights reserved.

Tip leakage flow and heat transfer on turbine blade tip and casing, Part 1: Effect of tip clearance height and rotation speed

Steady simulations were performed to investigate tip leakage flow and heat transfer characteristics on the rotor blade tip and casing in a single-stage gas turbine engine. A typical high-pressure gas turbine stage was modeled with a pressure ratio of 3.2. The predicted isentropic Mach number and adiabatic wall temperature on the casing showed good agreement with available experimental data under similar operating condition. The present numerical study focuses extensively on the effects of tip clearance heights and rotor rotational speeds on the blade tip and casing heat transfer characteristics. It was observed that the tip leakage flow structure is highly dependent on the height of the tip gap and the speed of the rotor. In all cases, the tip leakage flow was seen to separate and recirculate just around the corner of the pressure side of the blade tip. This region of re-circulating flow enlarges with increasing clearance heights. The separated leakage flow reattaches afterwards on the tip surface. Leakage flow reattachment was shown to enhance surface heat transfer at the tip. The interaction between tip leakage flow and secondary flows that is induced by the relative casing motion is found to significantly influence the blade tip and casing heat transfer distribution. A region of critical heat transfer exists on the casing near the blade tip leading edge and along the pressure-side edge for all the clearance heights that were investigated. At high rotation speed, the region of critical heat transfer tends to move towards the trailing edge due to the change in inflow angle.

Gapped Two-Body Hamiltonian for Continuous-Variable Quantum Computation

We introduce a family of Hamiltonian systems for measurement-based quantum computation with continuous variables. The Hamiltonians (i) are quadratic, and therefore two body, (ii) are of short range, (iii) are frustration-free, and (iv) possess a constant energy gap proportional to the squared inverse of the squeezing. Their ground states are the celebrated Gaussian graph states, which are universal resources for quantum computation in the limit of infinite squeezing. These Hamiltonians constitute the basic ingredient for the adiabatic preparation of graph states and thus open new venues for the physical realization of continuous-variable quantum computing beyond the standard optical approaches. We characterize the correlations in these systems at thermal equilibrium. In particular, we prove that the correlations across any multipartition are contained exactly in its boundary, automatically yielding a correlation area law. © 2011 American Physical Society.

The Role of Arg228 in the phosphorylation of galactokinase: The mechanism of GHMP kinases by QM/MM studies

GHMP kinases are a group of structurally-related small molecule kinases. They have been found in all kingdoms of life and are mostly responsible for catalysing the ATP-dependent phosphorylation of intermediary metabolites. Although the GHMP kinases are of clinical, pharmaceutical and biotechnological importance, the mechanism of GHMP-kinases is controversial. A catalytic base mechanism was suggested for mevalonate kinase that has a structural feature of the ?-phosphate of ATP close to an aspartate residue; however, for one GHMP member, homoserine kinase, where the residue acting as general base is absent, a direct phosphorylation mechanism was suggested. Furthermore, it has been proposed by some authors that all the GHMP kinases function via the direct phosphorylation mechanism. This controversy in mechanism has limited our ability to exploit these enzymes as drug targets and in biotechnology. Here the phosphorylation reaction mechanism of the human galactokinase, a member of GHMP kinase was investigated using molecular dynamics simulations and density functional theory-based QM/MM calculations (B3LYP-D/AMBER99). The reaction coordinates were localized by potential energy scan using adiabatic mapping method. Our results indicate that a highly conserved Glu174 captures Arg105 to the proximity of the a-phosphate of ATP forming a H-bond network, therefore the mobility of ATP in the large oxyanion hole is restricted. Arg228 functions to stabilize the negative charge developed at the ß,?-bridging oxygen of the ATP during bond cleavage. The reaction occurs via direct phosphorylation mechanism and the Asp186 in proximity of ATP does not directly participate in the reaction pathway. Since Arg228 is not conserved among GHMP kinases, reagents which form interactions with Arg228, and therefore can interrupt its function in phosphorylation may be developed into potential selective inhibitors for galactokinase.

Conjugate heat transfer and film cooling of a multi-stage cooling scheme

Cooling techniques play a key role in improving efficiency and power output of modern gas turbines. The conjugate technique of film and impingement cooling schemes is considered in this study. The Multi-Stage Cooling Scheme (MSCS) involves coolant passing from inside to outside turbine blade through two stages. The first stage; the coolant passes through first hole to internal gap where the impinging jet cools the external layer of the blade. Finally, the coolant passes through the internal gap to the second hole which has specific designed geometry for external film cooling. The effect of design parameters, such as, offset distance between two-stage holes, gap height, and inclination angle of the first hole, on upstream conjugate heat transfer rate and downstream film cooling effectiveness performance are investigated computationally. An Inconel 617 alloy with variable properties is selected for the solid material. The conjugate heat transfer and film cooling characteristics of MSCS are analyzed across blowing ratios of Br = 1 and 2 for density ratio, 2. This study presents upstream wall temperature distributions due to conjugate heat transfer for different gap design parameters. The maximum film cooling effectiveness with upstream conjugate heat transfer is less than adiabatic film cooling effectiveness by 24–34%. However, the full coverage of cooling effectiveness in spanwise direction can be obtained using internal cooling with conjugate heat transfer, whereas adiabatic film cooling effectiveness has narrow distribution.

Unsteady heat transfer analysis of a film cooling flow

Unsteady heat transfer in a turbine blade film cooling flow is studied using detached eddy simulation (DES). Detailed computation of a single row of 35 degree round holes on a flat plate has been obtained for a blowing ratio of 1.0 and a density ratio of 2.0. The instantaneous flow fields and heat transfer distributions are found to be highly unsteady and oscillatory in nature. The fluctuation of the adiabatic effectiveness and heat transfer coefficient, for example, can be as high as 15 and 50 percent of the time-averaged value, respectively. The correlation between the coherent vortical structures and the unsteady heat transfer is carefully examined. It is shown that the fluctuations in the adiabatic effectiveness and heat transfer coefficient are mainly caused by the spanwise fluctuation of the coolant jet and the thermal turbulent boundary layer accompanying the unsteady flow structures.

Direct Photodetachment of F‾ by mid-infrared few-cycle femtosecond laser pulses

The recent adiabatic saddle-point approach of Shearer et al. [ Phys. Rev. A 84 033409 (2011)] is extended to multiphoton detachment of negative ions with outer p-state electrons. This theory is applied to investigate the strong-field photodetachment dynamics of F- ions exposed to few-cycle femtosecond laser pulses, without taking into account the rescattering mechanism. Numerical calculations are considered for mid-infrared laser wavelengths of 1300 and 1800 nm at laser intensities of 7.7 × 1012, 1.1 × 1013, and 1.3 × 1013 W/cm2. Two-dimensional momenta saddle-point spectra exhibit a distinct distribution in the shape of a “smile” in the complex-time plane. Electron momentum distribution maps of direct electrons are investigated. These produce a distinct pattern of above-threshold detachment (ATD) concentric rings due to constructive and destructive quantum interference of electrons detached from their parent ions. Probability detachment distributions presented, capturing the influence of saturation effects that are found to become more significant with increasing laser intensity at a fixed wavelength. ATD photoangular distributions as functions of laser intensity and wavelength near channel closings are also investigated and found to be sensitive to initial-state symmetry. Nonmonotonic structures observed in the ejected photoelectron energy spectra are attributed to interference effects from coherent electronic wave packets. Additionally the profiles of all the photoelectron emission spectra show strong dependence on the carrier-envelope phase, indicating that it is a reliable parameter for characterizing the wave form of the pulse.