Resolution of singularities for multi-loop integrals

We report on a program for the numerical evaluation of divergent multi-loop integrals. The program is based on iterated sector decomposition. We improve the original algorithm of Binoth and Heinrich such that the program is guaranteed to terminate. The program can be used to compute numerically the Laurent expansion of divergent multi-loop integrals regulated by dimensional regularisation. The symbolic and the numerical steps of the algorithm are combined into one program.

Program summary

Program title: sector_decompositionCatalogue identifier: AEAG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAG_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 47 506No. of bytes in distributed program, including test data, etc.: 328 485Distribution format: tar.gzProgramming language: C++Computer: allOperating system: UnixRAM: Depending on the complexity of the problemClassification: 4.4External routines: GiNaC, available from http://www.ginac.de, GNU scientific library, available from http://www.gnu.org/software/gslNature of problem: Computation of divergent multi-loop integrals.Solution method: Sector decomposition.Restrictions: Only limited by the available memory and CPU time.Running time: Depending on the complexity of the problem.     

Functionally essential, invariant glutamate near the C-terminus of strand {beta}5 in various ({alpha}/{beta})8-barrel enzymes as a possible indicator of their evolutionary relatedness

Twelve different (/ß)₈-barrel enzymes belonging tothree structurally distinct families were found to contain,near the C-terminus of their strand ß5, a conservedinvariant glutamic acid residue that plays an important functionalrole in each of these enzymes. The search was based on the ideathat a conserved sequence region of an (/ß)₈-barrelenzyme should be more or less conserved also in the equivalentpart of the structure of the other enzymes with this foldingmotif owing to their mutual evolutionary relatedness. For thispurpose, the sequence region around the well conserved fifthß-strand of a-amylase containing catalytic glutamate(Glu230, Aspergillus oryzae -amylase numbering), was used asthe sequence-structural template. The isolated sequence stretchesof the 12 (/ß)₈-barrels are discussed from both thesequence-structural and the evolutionary point of view, theinvariant glutamate residue being proposed to be a joining featureof the studied group of enzymes remaining from their ancestral(/ß)₈-barrel     

Characterization of laser hardened steels by laser induced ultrasonic surface waves

Ultrasonic surface waves are suitable for the characterization of surface hardened materials. This is shown on laser hardened turbine blades. The martensitic microstructure within the surface layer of surface hardened steels has a lower surface wave propagation velocity than the annealed or normalized substrate material. Because the propagation velocity depends on the ratio of layer thickness to wavelengthd/, its measurement allows the determination of the hardening depth. If the surface wave frequency is high enough, the surface wave propagates mainly within the hardened layer. A correlation of the surface wave velocity to the surface hardness has been found. Because the variation of the surface velocity in hardened steels is small, a high measurement accuracy is necessary to obtain the interesting hardening parameters with sufficient certainty. Therefore, a measuring arrangement has been developed where laser pulses, guided by optical fibers to the surface hardened structure, generate simultaneously surface wave pulses at two different positions. The two ultrasonic pulses are received by a piezoelectric transducer. The surface wave velocity is obtained from the time delay between these pulses which is determined by the cross-correlation method. To evaluate simultaneously surface waves with different penetration depths from the same signal acquisition, digital filtering has been used in connection with the cross-correlation.     

Mitigating Detrimental Effect of Self-Doping Near the Anode in Highly Efficient Organic Solar Cells

Poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) has been one of the most established hole transport layers (HTL) in organic solar cells (OSCs) for several decades. However, the presence of PSS⁻ ions is known to deteriorate device performance via a number of mechanisms including diffusion to the HTL-active layer interface and unwanted local chemical reactions. In this study, it is shown that PSS⁻ ions can also result in local p-doping in the high efficiency donor:non-fullerene acceptor blends – resulting in photocurrent loss. To address these issues, a facile and effective approach is reported to improve the OSC performance through a two-component hole transport layer (HTL) consisting of a self-assembled monolayer of 2PACz ([2-(9H-Carbazol-9-yl)ethyl]phosphonic acid) and PEDOT:PSS. The power conversion efficiency (PCE) of 17.1% using devices with PEDOT:PSS HTL improved to 17.7% when the PEDOT:PSS/2PACz two-component HTL is used. The improved performance is attributed to the overlaid 2PACz layer preventing the formation of an intermixed p-doped PSS⁻ ion rich region (≈5–10 nm) at the bulk heterojunction-HTL contact interface, resulting in decreased recombination losses and improved stability. Moreover, the 2PACz monolayer is also found to reduce electrical shunts that ultimately yield improved performance in large area devices with PCE enhanced from 12.3% to 13.3% in 1 cm² cells.     

A graph-based framework for model-driven optimization facilitating impact analysis of mutation operator properties

Optimization problems in software engineering typically deal with structures as they occur in the design and maintenance of software systems. In model-driven optimization (MDO), domain-specific models are used to represent these structures while evolutionary algorithms are often used to solve optimization problems. However, designing appropriate models and evolutionary algorithms to represent and evolve structures is not always straightforward. Domain experts often need deep knowledge of how to configure an evolutionary algorithm. This makes the use of model-driven meta-heuristic search difficult and expensive. We present a graph-based framework for MDO that identifies and clarifies core concepts and relies on mutation operators to specify evolutionary change. This framework is intended to help domain experts develop and study evolutionary algorithms based on domain-specific models and operators. In addition, it can help in clarifying the critical factors for conducting reproducible experiments in MDO. Based on the framework, we are able to take a first step toward identifying and studying important properties of evolutionary operators in the context of MDO. As a showcase, we investigate the impact of soundness and completeness at the level of mutation operator sets on the effectiveness and efficiency of evolutionary algorithms.

     

Iron working at Zambana el Vato (TN), Italy

ABSTRACT

The workshop of Zambana el Vato (region Trentino, Northern Italy), is dated to the period between the 7th-6th and the 5th century BC. Iron working activities are clearly recognizable from the various finds. Among them there are working slag, heated clay, fragments of hearth or forge, hammerscale and more residues that can be referred to iron technology. A number of selected specimens were sectioned and mounted for photomicroscopy to identify the structure and some of the mounted samples were also examined by scanning electron microscopy (SEM) using both a back scattered electron detector and energy dispersive (EDS) x-ray analysis. This paper presents the results of these studies. The hearths were regularly repaired, as their fragments were found mixed with working slag. The hammerscale samples indicate that there were three iron-working areas. The fragments of forge with traces of tuyeres indicate that bellows were employed. Refining slag was identified among the debris. This is particularly significant as for the moment no iron refining centers are known in this area.     

Powell–Sabin B‐splines and unstructured standard T‐splines for the solution of the Kirchhoff–Love plate theory exploiting Bézier extraction

The equations that govern Kirchhoff–Love plate theory are solved using quadratic Powell–Sabin B‐splines and unstructured standard T‐splines. Bézier extraction is exploited to make the formulation computationally efficient. Because quadratic Powell–Sabin B‐splines result in ‐continuous shape functions, they are of sufficiently high continuity to capture Kirchhoff–Love plate theory when cast in a weak form. Unlike non‐uniform rational B‐splines (NURBS), which are commonly used in isogeometric analysis, Powell–Sabin B‐splines do not necessarily capture the geometry exactly. However, the fact that they are defined on triangles instead of on quadrilaterals increases their flexibility in meshing and can make them competitive with respect to NURBS, as no bending strip method for joined NURBS patches is needed. This paper further illustrates how unstructured T‐splines can be modified such that they are ‐continuous around extraordinary points, and that the blending functions fulfil the partition of unity property. The performance of quadratic NURBS, unstructured T‐splines, Powell–Sabin B‐splines and NURBS‐to‐NURPS (non‐uniform rational Powell–Sabin B‐splines, which are obtained by a transformation from a NURBS patch) is compared in a study of a circular plate. Copyright © 2015 John Wiley & Sons, Ltd.     

An approach for robust PDE-constrained optimization with application to shape optimization of electrical engines and of dynamic elastic structures under uncertainty

We present a robust optimization framework that is applicable to general nonlinear programs (NLP) with uncertain parameters. We focus on design problems with partial differential equations (PDE), which involve high computational cost. Our framework addresses the uncertainty with a deterministic worst-case approach. Since the resulting min–max problem is computationally intractable, we propose an approximate robust formulation that employs quadratic models of the involved functions that can be handled efficiently with standard NLP solvers. We outline numerical methods to build the quadratic models, compute their derivatives, and deal with high-dimensional uncertainties. We apply the presented approach to the parametrized shape optimization of systems that are governed by different kinds of PDE and present numerical results.