Conservation Properties of the Trapezoidal Rule in Linear Time Domain Analysis of Acoustics and Structures

The trapezoidal rule, which is a special case of the Newmark family of algorithms, is one of the most widely used methods for transient hyperbolic problems. In this work, we show that this rule conserves linear and angular momenta and energy in the case of undamped linear elastodynamics problems, and an ``energy-like measure'' in the case of undamped acoustic problems. These conservation properties, thus, provide a rational basis for using this algorithm. In linear elastodynamics problems, variants of the trapezoidal rule that incorporate ``high-frequency'' dissipation are often used, since the higher frequencies, which are not approximated properly by the standard displacement-based approach, often result in unphysical behavior. Instead of modifying the trapezoidal algorithm, we propose using a hybrid finite element framework for constructing the stiffness matrix. Hybrid finite elements, which are based on a two-field variational formulation involving displacement and stresses, are known to approximate the eigenvalues much more accurately than the standard displacement-based approach, thereby either bypassing or reducing the need for high-frequency dissipation. We show this by means of several examples, where we compare the numerical solutions obtained using the displacement-based and hybrid approaches against analytical solutions.

An interdisciplinary framework to evaluate bioshield plantations: Insights from peninsular India

Bioshields or coastal vegetation structures are currently amongst the most important coastal habitat modification activities in south-east Asia, particularly after the December 2004 tsunami. Coastal plantations have been promoted at a large scale as protection against severe natural disasters despite considerable debate over their efficacy as protection measures. In this paper, we provide an interdisciplinary framework for evaluating and monitoring coastal plantations. We then use this framework in a case study in peninsular India. We conducted a socio-ecological questionnaire-based survey on government and non-government organizations directly involved in coastal plantation efforts in three 2004 Indian Ocean tsunami affected states in mainland India. We found that though coastal protection was stated to be the primary cause, socio-economic factors like providing rural employment were strong drivers of plantation activities. Local communities were engaged primarily as daily wage labour for plantation. rather than in the planning or monitoring phases. Application of ecological criteria has been undermined during the establishment and maintenance of plantations and there was a general lack of awareness about conservation laws relating to coastal forests. While ample flow of international aid has fuelled the plantation of exotics in the study area particularly after the Indian Ocean tsunami in 2004, the long term ecological consequences need further evaluation and rigorous monitoring in the future. (C) 2014 Elsevier Masson SAS. All rights reserved.

A Disulfide Stabilized beta-Sandwich Defines the Structure of a New Cysteine Framework M-Superfamily Conotoxin

The structure of a new cysteine framework (-C-CC-C-C-C) ``M''-superfamily conotoxin, Mo3964, shows it to have a beta-sandwich structure that is stabilized by inter-sheet cross disulfide bonds. Mo3964 decreases outward K+ currents in rat dorsal root ganglion neurons and increases the reversal potential of the Na(V)1.2 channels. The structure of Mo3964 (PDB ID: 2MW7) is constructed from the disulfide connectivity pattern, i.e., 1-3, 2-5, and 4-6, that is hitherto undescribed for the ``M''-superfamily conotoxins. The tertiary structural fold has not been described for any of the known conus peptides. NOE (549), dihedral angle (84), and hydrogen bond (28) restraints, obtained by measurement of (h3)J(NC') scalar couplings, were used as input for structure calculation. The ensemble of structures showed a backbone root mean square deviation of 0.68 +/- 0.18 angstrom, with 87% and 13% of the backbone dihedral (phi, psi) angles lying in the most favored and additional allowed regions of the Ramachandran map. The conotoxin Mo3964 represents a new bioactive peptide fold that is stabilized by disulfide bonds and adds to the existing repertoire of scaffolds that can be used to design stable bioactive peptide molecules.

A noble and single source precursor for the synthesis of metal-rich sulphides embedded in an N-doped carbon framework for highly active OER electrocatalysts

Here, we demonstrate a green and environment-friendly pyrolysis route for the synthesis of metal-rich sulphide embedded in an N-doped carbon (NC) framework in the absence of sulphide ions (S2-). The metal-chelate complex (tris(ethylenediamine) metal(II) sulfate) serves as a new and single source precursor for the synthesis of earth abundant and non-precious hybrid structures such as metal-rich sulphides Co9S8@NC and Ni3S2@ NC when M-II = Co2+ and Ni2+ and counter sulphate (SO42-) ions are the source of S. Both the hybrids show superior OER activity as compared to commercial RuO2.

Dust-Cloud Structures behind a Shock Wave Moving Over a Deposited Layer of Fine Particles

The present paper investigates dispersed-phase flow structures of a dust cloud induced by a normal shock wave moving at a constant speed over a flat surface deposited with fine particles. In the shock-fitted coordinates, the general equations of dusty-gas

The impacts of coastal protection structures in California’s Monterey Bay National Marine Sanctuary

This report outlines the potential impacts of coastal protection structures on the resources of the Monterey Bay National Marine Sanctuary. At least 15 miles of the Sanctuary’s 300-mile shoreline are currently armored with seawalls and riprap revetments. Most of these coastal protection structures are placed above the mean high tide line, the official boundary of the Sanctuary, yet some influences of armoring impinge on the marine realm and on recreational use. In addition, continued sea level rise and accompanying coastal retreat will force many of these structures below the high tide line over time. The Monterey Bay National Marine Sanctuary staff has recognized the significance of coastal armoring, identifying it as a critical issue in the Coastal Armoring Action Plan of the draft Joint Management Plan. This summary is intended to provide general background information for Sanctuary policies on coastal armoring. The impacts discussed include: aesthetic depreciation, beach loss due to placement, access restriction, loss of sand supply from eroding cliffs, passive erosion, and active erosion. In addition, the potential biological impacts are explored. Finally, an appraisal of how differing armor types compare in relation to impacts, expense and engineering is presented. While the literature cited in this report focus predominantly on the California coast, the framework for this discussion could have implications for other actively eroding coastlines. (PDF contains 26 pages.)

Optimal design of building structures using genetic algorithms

A general framework for multi-criteria optimal design is presented which is well-suited for automated design of structural systems. A systematic computer-aided optimal design decision process is developed which allows the designer to rapidly evaluate and improve a proposed design by taking into account the major factors of interest related to different aspects such as design, construction, and operation.

The proposed optimal design process requires the selection of the most promising choice of design parameters taken from a large design space, based on an evaluation using specified criteria. The design parameters specify a particular design, and so they relate to member sizes, structural configuration, etc. The evaluation of the design uses performance parameters which may include structural response parameters, risks due to uncertain loads and modeling errors, construction and operating costs, etc. Preference functions are used to implement the design criteria in a "soft" form. These preference functions give a measure of the degree of satisfaction of each design criterion. The overall evaluation measure for a design is built up from the individual measures for each criterion through a preference combination rule. The goal of the optimal design process is to obtain a design that has the highest overall evaluation measure - an optimization problem.

Genetic algorithms are stochastic optimization methods that are based on evolutionary theory. They provide the exploration power necessary to explore high-dimensional search spaces to seek these optimal solutions. Two special genetic algorithms, hGA and vGA, are presented here for continuous and discrete optimization problems, respectively.

The methodology is demonstrated with several examples involving the design of truss and frame systems. These examples are solved by using the proposed hGA and vGA.

First principles based multiparadigm modeling of electronic structures and dynamics

Electronic structures and dynamics are the key to linking the material composition and structure to functionality and performance.

An essential issue in developing semiconductor devices for photovoltaics is to design materials with optimal band gaps and relative positioning of band levels. Approximate DFT methods have been justified to predict band gaps from KS/GKS eigenvalues, but the accuracy is decisively dependent on the choice of XC functionals. We show here for CuInSe₂ and CuGaSe₂, the parent compounds of the promising CIGS solar cells, conventional LDA and GGA obtain gaps of 0.0-0.01 and 0.02-0.24 eV (versus experimental values of 1.04 and 1.67 eV), while the historically first global hybrid functional, B3PW91, is surprisingly the best, with band gaps of 1.07 and 1.58 eV. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a MAD of only 0.09 eV, which is substantially better than all modern hybrid functionals, including B3LYP (MAD of 0.19 eV) and screened hybrid functional HSE06 (MAD of 0.18 eV).

The laboratory performance of CIGS solar cells (> 20% efficiency) makes them promising candidate photovoltaic devices. However, there remains little understanding of how defects at the CIGS/CdS interface affect the band offsets and interfacial energies, and hence the performance of manufactured devices. To determine these relationships, we use the B3PW91 hybrid functional of DFT with the AEP method that we validate to provide very accurate descriptions of both band gaps and band offsets. This confirms the weak dependence of band offsets on surface orientation observed experimentally. We predict that the CBO of perfect CuInSe₂/CdS interface is large, 0.79 eV, which would dramatically degrade performance. Moreover we show that band gap widening induced by Ga adjusts only the VBO, and we find that Cd impurities do not significantly affect the CBO. Thus we show that Cu vacancies at the interface play the key role in enabling the tunability of CBO. We predict that Na further improves the CBO through electrostatically elevating the valence levels to decrease the CBO, explaining the observed essential role of Na for high performance. Moreover we find that K leads to a dramatic decrease in the CBO to 0.05 eV, much better than Na. We suggest that the efficiency of CIGS devices might be improved substantially by tuning the ratio of Na to K, with the improved phase stability of Na balancing phase instability from K. All these defects reduce interfacial stability slightly, but not significantly.

A number of exotic structures have been formed through high pressure chemistry, but applications have been hindered by difficulties in recovering the high pressure phase to ambient conditions (i.e., one atmosphere and room temperature). Here we use dispersion-corrected DFT (PBE-ulg flavor) to predict that above 60 GPa the most stable form of N₂O (the laughing gas in its molecular form) is a 1D polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03-0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions both polymers relax below 14 GPa to the same stable non-planar trans-polymer, accompanied by possible electronic structure transitions. The predicted phonon spectrum and dissociation kinetics validate the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a new type of conducting polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions.

Modeling non-adiabatic electron dynamics has been a long-standing challenge for computational chemistry and materials science, and the eFF method presents a cost-efficient alternative. However, due to the deficiency of FSG representation, eFF is limited to low-Z elements with electrons of predominant s-character. To overcome this, we introduce a formal set of ECP extensions that enable accurate description of p-block elements. The extensions consist of a model representing the core electrons with the nucleus as a single pseudo particle represented by FSG, interacting with valence electrons through ECPs. We demonstrate and validate the ECP extensions for complex bonding structures, geometries, and energetics of systems with p-block character (C, O, Al, Si) and apply them to study materials under extreme mechanical loading conditions.

Despite its success, the eFF framework has some limitations, originated from both the design of Pauli potentials and the FSG representation. To overcome these, we develop a new framework of two-level hierarchy that is a more rigorous and accurate successor to the eFF method. The fundamental level, GHA-QM, is based on a new set of Pauli potentials that renders exact QM level of accuracy for any FSG represented electron systems. To achieve this, we start with using exactly derived energy expressions for the same spin electron pair, and fitting a simple functional form, inspired by DFT, against open singlet electron pair curves (H₂ systems). Symmetric and asymmetric scaling factors are then introduced at this level to recover the QM total energies of multiple electron pair systems from the sum of local interactions. To complement the imperfect FSG representation, the AMPERE extension is implemented, and aims at embedding the interactions associated with both the cusp condition and explicit nodal structures. The whole GHA-QM+AMPERE framework is tested on H element, and the preliminary results are promising.

A hybrid-parallel framework for the nonlinear seismic analysis of very tall buildings

FRAME3D, a program for the nonlinear seismic analysis of steel structures, has previously been used to study the collapse mechanisms of steel buildings up to 20 stories tall. The present thesis is inspired by the need to conduct similar analysis for much taller structures. It improves FRAME3D in two primary ways.

First, FRAME3D is revised to address specific nonlinear situations involving large displacement/rotation increments, the backup-subdivide algorithm, element failure, and extremely narrow joint hysteresis. The revisions result in superior convergence capabilities when modeling earthquake-induced collapse. The material model of a steel fiber is also modified to allow for post-rupture compressive strength.

Second, a parallel FRAME3D (PFRAME3D) is developed. The serial code is optimized and then parallelized. A distributed-memory divide-and-conquer approach is used for both the global direct solver and element-state updates. The result is an implicit finite-element hybrid-parallel program that takes advantage of the narrow-band nature of very tall buildings and uses nearest-neighbor-only communication patterns.

Using three structures of varied sized, PFRAME3D is shown to compute reproducible results that agree with that of the optimized 1-core version (displacement time-history response root-mean-squared errors are ~〖10〗^(-5) m) with much less wall time (e.g., a dynamic time-history collapse simulation of a 60-story building is computed in 5.69 hrs with 128 cores—a speedup of 14.7 vs. the optimized 1-core version). The maximum speedups attained are shown to increase with building height (as the total number of cores used also increases), and the parallel framework can be expected to be suitable for buildings taller than the ones presented here.

PFRAME3D is used to analyze a hypothetical 60-story steel moment-frame tube building (fundamental period of 6.16 sec) designed according to the 1994 Uniform Building Code. Dynamic pushover and time-history analyses are conducted. Multi-story shear-band collapse mechanisms are observed around mid-height of the building. The use of closely-spaced columns and deep beams is found to contribute to the building's “somewhat brittle” behavior (ductility ratio ~2.0). Overall building strength is observed to be sensitive to whether a model is fracture-capable.

Ghana coastal fisheries governance dialogue: developing options for a legal framework for fisheries co-management in Ghana

The Third National Fisheries Governance Dialogue was a direct follow up on the Second National Fisheries Governance Dialogue held in Elmina in April 2012. It was agreed at the Second dialogue that co-management was the way forward for sustaining Ghana’s fisheries and that its success would depend on a supportive legal framework. The two day dialogue meeting consisted of four key presentations focusing on: the current status of fisheries in Ghana; co-management as a fresh approach to fisheries; outcomes from the regional stakeholder consultations on co-management structure; and outcomes from the research on the legal framework. The presentations were followed by four breakout groups that generated ideas for co-management structures for different species namely pelagic fish or Sardinella, near shore demersal, Volta lake, and lagoons and estuaries. Key elements for co-management structures and elements of a co-management legal framework were later identified during plenary discussions.

Towards the development of an integrated design framework using the Blackboard model

Current research into the process of engineering design is extending the use of computers towards the acquisition, representation and application of design process knowledge in addition to the existing storage and manipulation of product-based models of design objects. This is a difficult task because the design of mechanical systems is a complex, often unpredictable process involving ill-structured problem solving skills and large amounts of knowledge, some which may be of an incomplete and subjective nature. Design problems require the integration of a variety of modes of working such as numerical, graphical, algorithmic or heuristic and demand products through synthesis, analysis and evaluation activities.

This report presents the results of a feasibility study into the blackboard approach and discusses the development of an initial prototype system that will enable an alphanumeric design dialogue between a designer and an expert to be analysed in a formal way, thus providing real-life protocol data on which to base the blackboard message structures.

The interaction of elasticity and rocking in flexible structures allowed to uplift

Numerous structures uplift under the influence of strong ground motion. Although many researchers have investigated the effects of base uplift on very stiff (ideally rigid) structures, the rocking response of flexible structures has received less attention. Related practical analysis methods treat these structures with simplified 'equivalent' oscillators without directly addressing the interaction between elasticity and rocking. This paper addresses the fundamental dynamics of flexible rocking structures. The nonlinear equations of motion, derived using a Lagrangian formulation for large rotations, are presented for an idealized structural model. Particular attention is devoted to the transition between successive phases; a physically consistent classical impact framework is utilized alongside an energy approach. The fundamental dynamic properties of the flexible rocking system are compared with those of similar linear elastic oscillators and rigid rocking structures, revealing the distinct characteristics of flexible rocking structures. In particular, parametric analysis is performed to quantify the effect of elasticity on uplift, overturning instability, and harmonic response, from which an uplifted resonance emerges. The contribution of stability and strength to the collapse of flexible rocking structures is discussed. © 2012 John Wiley & Sons, Ltd.

Local Frustration Determines Molecular and Macroscopic Helix Structures

The effect of displaying cytochromes from an amyloid fibre is modelled as perturbation of -strands in a bilayer of helical -sheets, thereby explaining the spiral morphology of decorated amyloid and the dynamic response of morphology to cytochrome conformation. The morphology of the modelled fibre, which consists of minimal energy assemblies of rigid building blocks containing two anisotropic interacting units, depends primarily on the rigid constraints between units rather than the soft interactions between them. The framework is a discrete version of the bilayered frustration principle that drives morphology in Bauhinia seedpods. We show that self-assembly of frustrated long range structures can occur if the building blocks themselves are internally frustrated, e.g. amyloid morphology is governed by the conformation of the misfolded protein nucleating the fibre. Our model supports the idea that any peptide sequence can form amyloid if bilayers can form first, albeit stabilised by additional material such as chaperones or cytochromes. Analysis of experimentally derived amyloid structures supports our conclusions and suggests a range of frustration effects, which natural amyloid fibres may exploit. From this viewpoint, amyloid appears as a molecular example of a more general universal bilayered frustration principle, which may have profound implications for materials design using fibrous systems. Our model provides quantitative guidance for such applications. The relevance to longer length scales was proved by designing the morphology of a series of macroscopic magnetic stacks. Finally, this work leads to the idea of mixing controlled morphologically defined species to generate higher-order assembly and complex functional behaviour. The systematic kinking of decorated fibres and the nested frustration of the Bauhinia seed pod are two outstanding examples.

The rocking response of large flexible structures to earthquakes

The rocking response of structures subjected to strong ground motions is a problem of 'several scales'. While small structures are sensitive to acceleration pulses acting successively, large structures are more significantly affected by coherent low frequency components of ground motion. As a result, the rocking response of large structures is more stable and orderly, allowing effective isolation from the ground without imminent danger of overturning. This paper aims to characterize and predict the maximum rocking response of large and flexible structures to earthquakes using an idealized structural model. To achieve this, the maximum rocking demand caused by different earthquake records was evaluated using several ground motion intensity measures. Pulse-type records which typically have high peak ground velocity and lower frequency content caused large rocking amplitudes, whereas non-pulse type records caused random rocking motion confined to small rocking amplitudes. Coherent velocity pulses were therefore identified as the primary cause of significant rocking motion. Using a suite of pulse-type ground motions, it was observed that idealized wavelets fitted to velocity pulses can adequately describe the rocking response of large structures. Further, a parametric analysis demonstrates that pulse shape parameters affect the maximum rocking response significantly. Based on these two findings, a probabilistic analysis method is proposed for estimating the maximum rocking demand to pulse-type earthquakes. The dimensionless demand maps, produced using these methods, have predictive power in the near-field provided that pulse period and amplitude can be estimated a priori. Use of this method within a probabilistic seismic demand analysis framework is briefly discussed. © 2013 Springer Science+Business Media Dordrecht.