Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

The reactivity of sp² carbon materials is studied using the adsorption and dissociation of O₂ on graphene and graphene oxide as model systems. The reactions on the basal plane, zigzag and armchair edges of graphene and graphene oxide with different oxygen-containing groups are calculated using first principles calculations. Two Brønsted-Evans- Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp² carbon materials.

Hui and Walter's latent-class model extended to estimate diagnostic test properties from surveillance data: a latent model for latent data

Diagnostic test sensitivity and specificity are probabilistic estimates with far reaching implications for disease control, management and genetic studies. In the absence of 'gold standard' tests, traditional Bayesian latent class models may be used to assess diagnostic test accuracies through the comparison of two or more tests performed on the same groups of individuals. The aim of this study was to extend such models to estimate diagnostic test parameters and true cohort-specific prevalence, using disease surveillance data. The traditional Hui-Walter latent class methodology was extended to allow for features seen in such data, including (i) unrecorded data (i.e. data for a second test available only on a subset of the sampled population) and (ii) cohort-specific sensitivities and specificities. The model was applied with and without the modelling of conditional dependence between tests. The utility of the extended model was demonstrated through application to bovine tuberculosis surveillance data from Northern and the Republic of Ireland. Simulation coupled with re-sampling techniques, demonstrated that the extended model has good predictive power to estimate the diagnostic parameters and true herd-level prevalence from surveillance data. Our methodology can aid in the interpretation of disease surveillance data, and the results can potentially refine disease control strategies.

A 1-D Vaneless Diffuser Model Accounting for the Effects of Spanwise Flow Stratification

The radial vaneless diffuser, though comparatively simple in terms of geometry, poses a significant challenge in obtaining an accurate 1-D based performance prediction due to the swirling, unsteady and distorted nature of the flow field. Turbocharger compressors specifically, with the ever increasing focus on achieving a wide operating range, have been recognised to operate with significant regions of spanwise separated flow, particularly at off design conditions.
Using a combination of single passage Computational Fluid Dynamics (CFD) simulations and extensive gas stand test data for three geometries, the current study aims to evaluate the onset and impact of spanwise flow stratification in radial vaneless diffusers, and how the extent of the aerodynamic blockage presented to the flow throughout the diffuser varies with both geometry and operating condition. Having analysed the governing performance parameters and flow phenomena, a novel 1-D modelling method is presented and compared to an existing baseline method as well as test data to quantify the improvement in prediction accuracy achieved.

A 1-D radial vaneless diffuser model accounting for the effects of aerodynamic blockage

The radial vaneless diffuser, though comparatively simple in terms of geometry, poses a significant challenge in obtaining an accurate 1-D based performance prediction due to the swirling, unsteady and distorted nature of the flow field. Turbocharger compressors specifically, with the ever increasing focus on achieving a wide operating range, have been recognised to operate with significant regions of spanwise separated flow, particularly at off-design conditions.

Using a combination of single passage Computational Fluid Dynamics (CFD) simulations and extensive gas stand test data for three geometries, the current study aims to evaluate the onset and impact of spanwise aerodynamic blockage in radial vaneless diffusers, and how the extent of the blocked region throughout the diffuser varies with both geometry and operating condition. Having analysed the governing performance parameters and flow phenomena, a novel 1-D modelling method is presented and compared to an existing baseline method as well as test data to quantify the improvement in prediction accuracy achieved.

Concrete damage plasticity model for modeling FRP-to-concrete bond behavior

The technique of externally bonding fiber-reinforced polymer (FRP) composites has become very popular worldwide for retrofitting existing reinforced concrete (RC) structures. Debonding of FRP from the concrete substrate is a typical failure mode in such strengthened structures. The bond behavior between FRP and concrete thus plays a crucial role in these structures. The FRP-to-concrete bond behavior has been extensively investigated experimentally, commonly using a single or double shear test of the FRP-to-concrete bonded joint. Comparatively, much less research has been concerned with numerical simulation, chiefly due to difficulties in the accurate modeling of the complex behavior of concrete. This paper presents a simple but robust finite-element (FE) model for simulating the bond behavior in the entire debonding process for the single shear test. A concrete damage plasticity model is proposed to capture the concrete-to-FRP bond behavior. Numerical results are in close agreement with test data, validating the model. In addition to accuracy, the model has two further advantages: it only requires the basic material parameters (i.e., no arbitrary user-defined parameter such as the shear retention factor is required) and it can be directly implemented in the FE software ABAQUS.

Electron-impact single ionization of Mg and Al+

Theory and experiment are compared for the electron-impact single ionization of Mg and Al+. Nonpertur- bative R matrix with pseudostates RMPS and time-dependent close-coupling TDCC calculations have been carried out that exhibit large reductions from perturbative distorted-wave results of 38% for Mg and 20% for Al+. Experimental single-ionization data available for Mg and Al+ are in reasonable accord with distorted-wave data and lie substantially above the new theoretical results. Rate coefficients, necessary for the collisional- radiative modeling of Mg and Al plasmas were generated from the RMPS ionization cross sections. In the collisional-ionization region near the ionization threshold, the resulting rates were found to be up to two times lower for Mg and three times lower for Al+ than the rates generated from experimental data.