Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers.

The ground state structure of C(4N+2) rings is believed to exhibit a geometric transition from angle alternation (N < or = 2) to bond alternation (N > 2). All previous density functional theory (DFT) studies on these molecules have failed to reproduce this behavior by predicting either that the transition occurs at too large a ring size, or that the transition leads to a higher symmetry cumulene. Employing the recently proposed perspective of delocalization error within DFT we rationalize this failure of common density functional approximations (DFAs) and present calculations with the rCAM-B3LYP exchange-correlation functional that show an angle-to-bond-alternation transition between C(10) and C(14). The behavior exemplified here manifests itself more generally as the well known tendency of DFAs to bias toward delocalized electron distributions as favored by Huckel aromaticity, of which the C(4N+2) rings provide a quintessential example. Additional examples are the relative energies of the C(20) bowl, cage, and ring isomers; we show that the results from functionals with minimal delocalization error are in good agreement with CCSD(T) results, in contrast to other commonly used DFAs. An unbiased DFT treatment of electron delocalization is a key for reliable prediction of relative stability and hence the structures of complex molecules where many structure stabilization mechanisms exist.

Ventricular conduction and long-term heart failure outcomes and mortality in African Americans: insights from the Jackson Heart Study.

BACKGROUND: QRS prolongation is associated with adverse outcomes in mostly white populations, but its clinical significance is not well established for other groups. We investigated the association between QRS duration and mortality in African Americans. METHODS AND RESULTS: We analyzed data from 5146 African Americans in the Jackson Heart Study stratified by QRS duration on baseline 12-lead ECG. We defined QRS prolongation as QRS≥100 ms. We assessed the association between QRS duration and all-cause mortality using Cox proportional hazards models and reported the cumulative incidence of heart failure hospitalization. We identified factors associated with the development of QRS prolongation in patients with normal baseline QRS. At baseline, 30% (n=1528) of participants had QRS prolongation. The cumulative incidences of mortality and heart failure hospitalization were greater with versus without baseline QRS prolongation: 12.6% (95% confidence interval [CI], 11.0-14.4) versus 7.1% (95% CI, 6.3-8.0) and 8.2% (95% CI, 6.9-9.7) versus 4.4% (95% CI, 3.7-5.1), respectively. After risk adjustment, QRS prolongation was associated with increased mortality (hazard ratio, 1.27; 95% CI, 1.03-1.56; P=0.02). There was a linear relationship between QRS duration and mortality (hazard ratio per 10 ms increase, 1.06; 95% CI, 1.01-1.12). Older age, male sex, prior myocardial infarction, lower ejection fraction, left ventricular hypertrophy, and left ventricular dilatation were associated with the development of QRS prolongation. CONCLUSIONS: QRS prolongation in African Americans was associated with increased mortality and heart failure hospitalization. Factors associated with developing QRS prolongation included age, male sex, prior myocardial infarction, and left ventricular structural abnormalities.

Analysis of the structural characteristics of an intermediate rail vehicle and their effect on vehicle crash performance

In the current paper, the authors present an analysis of the structural characteristics of an intermediate rail vehicle and their effects on crash performance of the vehicle. Theirs is a simulation based analysis involving four stages. First, the crashworthiness of the vehicle is assessed by simulating an impact of the vehicle with a rigid wall. Second, the structural characteristics of the vehicle are analysed based on the structural behaviour during this impact and then the structure is modified. Third, the modified vehicle is tested again in the same impact scenario with a rigid wall. Finally, the modified vehicle is subjected to a modelled head-on impact which mirrors the real-life impact interface between two intermediate vehicles in a train impact. The emphasis of the current study is on the structural characteristics of the intermediate vehicle and the differences compared to an impact of a leading vehicle. The study shows that, similar to a leading vehicle, bending, or jackknifing is a main form of failure in this conventionally designed intermediate vehicle. It has also been found that the location of the door openings creates a major difference in the behaviour of an intermediate vehicle. It causes instability of the vehicle in the door area and leads to high stresses at the joint of the end beam with the solebar and shear stresses at the joint of the inner pillar with the cantrail. Apart from this, the shapes of the vehicle ends and impact interfaces are also different and have an effect on the crash performance of the vehicles. The simulation results allow the identification of the structural characteristics and show the effectiveness of relevant modifications. The conclusions have general relevance for the crashworthiness of rail vehicle design

Uncertainty and Sensitivity Analysis in Aircraft Operating Costs in Structural Design Optimization

The paper focuses on the development of an aircraft design optimization methodology that models uncertainty and sensitivity analysis in the tradeoff between manufacturing cost, structural requirements, andaircraft direct operating cost.Specifically,ratherthanonlylooking atmanufacturingcost, direct operatingcost is also consideredintermsof the impact of weight on fuel burn, in addition to the acquisition cost to be borne by the operator. Ultimately, there is a tradeoff between driving design according to minimal weight and driving it according to reduced manufacturing cost. Theanalysis of cost is facilitated withagenetic-causal cost-modeling methodology,andthe structural analysis is driven by numerical expressions of appropriate failure modes that use ESDU International reference data. However, a key contribution of the paper is to investigate the modeling of uncertainty and to perform a sensitivity analysis to investigate the robustness of the optimization methodology. Stochastic distributions are used to characterize manufacturing cost distributions, andMonteCarlo analysis is performed in modeling the impact of uncertainty on the cost modeling. The results are then used in a sensitivity analysis that incorporates the optimization methodology. In addition to investigating manufacturing cost variance, the sensitivity of the optimization to fuel burn cost and structural loading are also investigated. It is found that the consideration of manufacturing cost does make an impact and results in a different optimal design configuration from that delivered by the minimal-weight method. However, it was shown that at lower applied loads there is a threshold fuel burn cost at which the optimization process needs to reduce weight, and this threshold decreases with increasing load. The new optimal solution results in lower direct operating cost with a predicted savings of 640=m2 of fuselage skin over the life, relating to a rough order-of-magnitude direct operating cost savings of $500,000 for the fuselage alone of a small regional jet. Moreover, it was found through the uncertainty analysis that the principle was not sensitive to cost variance, although the margins do change.

The effect of construction pattern and unit interlock on the structural behaviour of block pavements

The maintenance or even replacement of cracked pavements requires considerable financial resources and puts a large burden on the budgets of local councils. In addition to these costs, local councils also face liability claims arising from uneven or cracked pedestrian pavements. These currently cost the Manchester City Council and Preston City Council around £6 million a year each. Design procedures are empirical. A better understanding of the interaction between paving blocks, bedding sand and subbase was necessary in order to determine the mode of failure of pavements under load. Increasing applied stress was found to mobilise ‘‘rotational interlock’’, providing increased pavement stiffness and thus increased load dissipation resulting in lower transmitted stress on the subgrade. The indications from the literature
review were that pavements are designed to fail by excessive deformation and that paving blocks remained uncracked at failure. This was confirmed with experimental data which was obtained from tests on segments of pavements that were laid/constructed in a purpose built test frame in the laboratory.

Numerical analysis of intralaminar failure mechanisms in composite structures, Part I: FE implementation

This paper presents a three-dimensional continuum damage mechanics-based material model which was implemented in an implicit finite element code to simulate the progressive intralaminar degradation of fibre reinforced laminates. The damage model is based on ply failure mechanisms and uses seven damage variables assigned to tensile, compressive and shear damage at a ply level. Non-linear behaviour and irreversibility were taken into account and modelled. Some issues on the numerical implementation of the damage model are discussed and solutions proposed. Applications of the methodology are presented in Part II

Numerical analysis of intralaminar failure mechanisms in composite structures, Part II: Applications

A three-dimensional continuum damage mechanics-based material model was implemented in an implicit Finite Element code to simulate the progressive intralaminar degradation of fibre reinforced laminates based on ply failure mechanisms. This paper presents some structural applications of the progressive failure model implemented. The focus is on the non-linear response of the shear failure mode and its interaction with other failure modes. Structural applications of the damage model show that the proposed model is able to reproduce failure loads and patterns observed experimentally.

Structural testing and numerical simulation of a 34 m composite wind turbine blade

A full-scale 34 m composite wind turbine blade was tested to failure under flap-wise loading. Local displacement measurement equipment was developed and displacements were recorded throughout the loading history.

Ovalization of the load carrying box girder was measured in the full-scale test and simulated in non-linear FE-calculations. The nonlinear Brazier effect is characterized by a crushing pressure which causes the ovalization. To capture this effect, non-linear FE-analyses at different scales were employed. A global non-linear FE-model of the entire blade was prepared and the boundaries to a more detailed sub-model were extracted. The FE-model was calibrated based on full-scale test measurements.

Local displacement measurements helped identify the location of failure initiation which lead to catastrophic failure. Comparisons between measurements and FE-simulations showed that delamination of the outer skin was the initial failure mechanism followed by delamnination buckling which then led to collapse. 

Failure of thick-skinned stiffener runout sections loaded in uniaxial compression

Recent efforts towards the development of the next generation of large civil and military transport aircraft within the European community have provided new impetus for investigating the potential use of composite material in the primary structure. One concern in this development is the vulnerability of co-cured stiffened structures to through-thickness stresses at the skin-stiffener interfaces particularly in stiffener runout regions. These regions are an inevitable consequence of the requirement to terminate stiffeners at cutouts, rib intersections or other structural features which interrupt the stiffener load path. In this respect, thickerskinned components are more vulnerable than thin-skinned ones. This work presents an experimental and numerical study of the failure of thick-sectioned stiffener runout specimens loaded in uniaxial compression. The experiments revealed that failure was initiated at the edge of the runout and propagated across the skin-stiffener interface. High frictional forces at the edge of the runout were also deduced from a fractographic analysis and it is postulated that these forces may enhance the fracture toughness of the specimens. Finite element analysis using an efficient thick-shell element and the Virtual Crack Closure Technique was able to qualitatively predict the crack growth characteristics for each specimen

Multiple cutout optimization in composite plates using evolutionary structural optimization

The optimization of cutouts in composite plates was investigated by implementing a procedure known as Evolutionary Structural Optimization. Perforations were introduced into a finite element mesh of the plate from which one or more cutouts of a predetermined size were evolved. In the examples presented, plates were rejected from around each evolving cutout based on a predefined rejection criterion. The Limiting ply within each plate element around the cutout was determined based on the Tsai-Hill failure criterion. Finite element plates with values below the product of the average Tsai-Hill number and a rejection criterion were subsequently removed. This process was iterated until a steady state was reached and the rejection criterion was then incremented by an evolutionary rate and the above steps repeated until the desired cutout area was achieved. Various plates with differing lay-up and loading parameters were investigated to demonstrate the generality and robustness of this optimization procedure.

Fatigue Life Assessment and Static Testing of Structural GFRP Tubes Based on Coupon Tests

Fiber-reinforced polymer (FRP) hollow tubes are used in structural applications, such as utility poles and pipelines. Concrete-filled FRP tubes (CFFTs) are also used as piles and bridge piers. Applications such as poles and marine piles are typically governed by cyclic bending. In this paper, the fatigue behavior of glass-FRP filament-wound tubes is studied using coupons cut from the tubes. Several coupon configurations were first examined in 24 tension and five compression monotonic loading tests. Fatigue tests were then conducted on 81 coupons to examine several parameters; namely, loading frequency as well as maximum-to-ultimate (max ult) and minimum-to-maximum (min max) stress ratios, including tension tension and tension compression, to simulate reversed bending. The study demonstrated the sensitivity of test results and failure mode to coupon configuration. The presence of compression loads reduced fatigue life, while increasing load frequency increased fatigue life. Stiffness degradation behavior was also established. To achieve at least one million cycles, it is recommended to limit (max ult) to 0.25. Models were used to simulate stiffness degradation and fatigue life curve of the tube. Fatigue life predictions of large CFFT beams showed good correlation with experimental results. © 2008 ASCE.

Structural reinforcement of microvascular networks using electrostatic layer-by-layer assembly with halloysite nanotubes

We demonstrate a method for tailoring local mechanical properties near channel surfaces of vascular structural polymers in order to achieve high structural performance in microvascular systems. While synthetic vascularized materials have been created by a variety of manufacturing techniques, unreinforced microchannels act as stress concentrators and lead to the initiation of premature failure. Taking inspiration from biological tissues such as dentin and bone, these mechanical deficiencies can be mitigated by complex hierarchical structural features near to channel surfaces. By employing electrostatic layer-by-layer assembly (ELbL) to deposit films containing halloysite nanotubes onto scaffold surfaces followed by matrix infiltration and scaffold removal, we are able to controllably deposit nanoscale reinforcement onto 200 micron diameter channel surface interiors in microvascular networks. High resolution strain measurements on reinforced networks under load verify that the halloysite reduces strain concentrations and improves mechanical performance.