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At least 1,153 records · Page 64

Modelling climate analogue regions for a central European city

In this study, we describe a methodology to derive climate analogue cities for spatially highly resolved future climate scenarios. For the computation, a reduced and in hindsight bias-adjusted EURO-CORDEX EUR-11 dataset is used based on two climate scenarios (RCP4.5 and RCP8.5). A total of 389 European cities are processed by the algorithm, which uses five statistical climate variables (2-m air temperature average and amplitude, precipitation sum and amplitude, correlation between 2-m air temperature average and precipitation sum). Additionally, extreme weather events (hot days, summer days, tropical nights, extreme precipitation events) are calculated for further comparison and validation. Finding an appropriate analogue permits a more accurate derivation and depiction of necessary climate adaptation efforts and therefore assist decision-making in city planning. As an example of our method, we searched for plausible climate twins for the mid-sized city of Aachen (Germany) at the end of the twenty-first century. Our results show that the French city of Dijon is highly likely to become Aachen’s climate twin by the end of the century for RCP4.5. As for the scenario RCP8.5, no clear European analogue city could be determined, indicating that the city might enter a novel climate. The nearest match suggests the cities of Florence and Prato in Tuscany. However, considering climate indices, the encompassing region of the French–Spanish city triangle Bordeaux–Toulouse–Bilbao is a better fit. The developed algorithm can be applied to any of the cities included in the dataset.

54 ENVIRONMENTAL SCIENCES↗

Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases

Sequence-specific targeting of double-stranded DNA and non-coding RNA via triple-helix-forming peptide nucleic acids (PNAs) has attracted considerable attention in therapeutic, diagnostic and nanotechnological fields. An E-base (3-oxo-2,3-dihydropyridazine), attached to the polyamide backbone of a PNA Hoogsteen strand by a side-chain linker molecule, is typically used in the hydrogen bond recognition of the 4-oxo group of thymine and uracil nucleic acid bases in the major groove. We report on the application of quantum chemical computational methods, in conjunction with spatial constraints derived from the experimental structure of a homopyrimidine PNA·DNA-PNA hetero-triplex, to investigate the influence of linker flexibility on binding interactions of the E-base with thymine and uracil bases in geometry-optimised model systems. Hydrogen bond formation between the N2 E-base atom and target pyrimidine base 4-oxo groups in model systems containing a β-alanine linker (J Am Chem Soc 119:11116, 1997) was found to incur significant internal strain energy and the potential disruption of intra-stand aromatic base stacking interactions in an oligomeric context. Additionally, in geometry-optimised model systems containing a 3-trans olefin linker (Bioorg Med Chem Lett 14:1551, 2004) the E-base swung out away from the target pyrimidine bases into the solvent. These findings are in qualitative agreement with calorimetric measurements in hybridisation experiments at T–A and U–A inversion sites. In contrast, calculations on a novel 2-cis olefin linker design indicate that it could permit simultaneous E-base hydrogen bonding with the thymine 4-oxo group, circumvention and solvent screening of the thymine 5-methyl group, and maintenance of triplex intra-stand base stacking interactions.

59 BASIC BIOLOGICAL SCIENCES↗

Performance of a low-parasitic frequency-domain multiplexing readout

Frequency-domain multiplexing is a readout technique for transition-edge sensor bolometer arrays used on modern cosmic microwave background experiments, including the SPT-3G receiver. Here, we present design details and performance measurements for a low-parasitic frequency-domain multiplexing readout. Reducing the parasitic impedance of the connections between cryogenic components provides a path to improve both the crosstalk and noise performance of the readout. Reduced crosstalk will in turn allow higher-multiplexing factors. We have demonstrated a factor of two improvement in parasitic resistance compared to SPT-3G hardware. Reduced parasitics also permits operation of lower-resistance bolometers optimized for improved readout noise performance. We demonstrate that a module in the prototype system has comparable readout noise performance to an SPT-3G module when operated with dark TES bolometers in the laboratory.

frequency-domain multiplexing↗

New loading method for high precision Sm isotope analysis of nuclear materials using thermal ionization mass spectrometry

This work demonstrates an analytical protocol for high precision Sm isotope analysis by thermal ionization mass spectrometry (TIMS) using a Pt activator. Here, the method permits precise measurements of small aliquots (1–20 ng) of Sm on single Re filament using a modified static-total evaporation technique. This study represents the first attempt to use such protocols for Sm isotope analyses while reducing the loading size of Sm for TIMS. The method could potentially be deployed to study geological, meteorites and lunar samples containing low Sm concentrations, to monitor neutron irradiation exposure based on 149,150 Sm, or to measure Sm isotopic composition in other types of nuclear samples.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Capabilities of multivariate Bayesian inference toward seismic hazard assessment

Multivariate Bayesian analysis can bring significant benefits to seismic hazard analysis: Its multivariate feature enables computing scalar and vector hazard without making any approximations; Correlations between intensity measures are implicitly modeled, permitting direct simulation of ground motion selection tools such as the conditional mean spectrum and the generalized conditioning intensity measure; and Its updating feature enables a seamless integration of new ground motion data into the hazard results. Here, we first develop a multivariate Bayesian ground motion model through the NGA-West2 database. The model functional form considers fault-type, magnitude, and distance dependencies, and also the linear and the rock intensity dependent site response. We use a hybrid Markov Chain Monte Carlo sampling to perform Bayesian inference consisting of Gibbs step and a multilevel Metropolis-Hastings step. We then perform several checks on the model and note that its performance is satisfactory. Finally, we illustrate the merits of this multivariate Bayesian analysis, which include: ground motion model updating with ground motion data recorded in the last four years not part of the NGA-West2 database; computation of scalar and vector seismic hazard using the un-updated and updated ground motion models for Los Angeles, CA; and simulation of the conditional mean spectrum under scalar and vector IM conditioning while accounting for different sources of aleatoric and epistemic uncertainties.

58 GEOSCIENCES↗

Parametric reduced-order modeling for component-oriented treatment and localized nonlinear feature inclusion

Abstract We propose coupling a physics-based reduction framework with a suited response decomposition technique to derive a component-oriented reduction (COR) approach, which is suitable for assembly systems featuring localized nonlinearities. Dependencies on influencing parameters are injected into the reduced-order model (ROM), thus ensuring robustness and validity over a domain of parametric inputs, while capturing nonlinear effects. The implemented approach employs individual component modes to capture localized features while additionally relying on reduced modes of a global nature to approximate the system’s dynamics accurately. The global modes are derived from a linear monolithic system, defined as a result of a coordinate separation scheme, which permits the proposed COR-ROM to naturally couple the response between linear and nonlinear subdomains. The derived low-order representation utilizes a proper orthogonal decomposition projection and is additionally reinforced with the inclusion of a hyper-reduction technique to capture the underlying high-fidelity model response while providing accelerated computations. The resulting approach is exemplified in the synthetic case studies of a four-story shear frame with multiple nonlinear regions driven by hysteresis and a large-scale kingpin connection featuring plasticity.

Vlachas, Konstantinos (ORCID:000000029124219X)↗

Robust vehicle routing under uncertainty via branch-price-and-cut

Here, this paper contemplates how branch-price-and-cut solvers can be employed along with the robust optimization paradigm to address parametric uncertainty in the context of vehicle routing problems. In this setting, given postulated uncertainty sets for customer demands and vehicle travel times, one aims to identify a set of cost-effective routes for vehicles to traverse, such that the vehicle capacities and customer time window constraints are respected under any anticipated demand and travel time realization, respectively. To tackle such problems, we propose a novel approach that combines cutting-plane techniques with an advanced branch-price-and-cut algorithm. Specifically, we use deterministic pricing procedures to generate "partially robust" vehicle routes and then utilize robust versions of rounded capacity inequalities and infeasible path elimination constraints to guarantee complete robust feasibility of routing designs against demand and travel time uncertainty. In contrast to recent approaches that modify the pricing algorithm, our approach is both modular and versatile. It permits the use of advanced branch-price-and-cut technologies without significant modification, while it can admit a variety of uncertainty sets that are commonly used in robust optimization but could not be previously employed in a branch-price-and-cut setting.

42 ENGINEERING↗

Competition Between Growth and Removal in Zirconia Nanocrystal-Derived Tribofilms: The Role of Co-additives

Antiwear additives permit energy-efficient lubrication of gearboxes, bearings, and other tribological interfaces. We study zirconia (ZrO 2 ) nanocrystal additives, which readily form protective tribofilms in tribological contacts. Our prior work demonstrated cooperative antiwear performance between ZrO 2 and the S- and P-based co-additives in fully formulated hydrocarbon gear oils. Here, we extend that work by examining the growth kinetics of the ZrO 2 tribofilms, including the influence of the co-additives. In the boundary lubrication regime for mixed rolling-sliding contacts, the initial phase of ZrO 2 tribofilm growth is soon overtaken by removal processes, phenomena whose importance has gone unnoticed in prior work. Tribofilm removal affects the steady-state thickness and morphology of the tribofilm as well as its growth kinetics. The S- and P-based co-additives are incorporated into the ZrO 2 tribofilm, and alter the competition between the growth and removal processes, increasing initial net growth rates per contact cycle and contributing to a more polished final interface. This work highlights the significance of removal processes in determining tribofilm antiwear performance, and suggests several routes for improving tribofilm growth kinetics using co-additives.

Coadditives↗

Correction to: The Importance of Viscous and Interfacial Forces in the Hydrodynamics of the Top-Submerged-Lance Furnace

The article The Importance of Viscous and Interfacial Forces in the Hydrodynamics of the Top-Submerged-Lance Furnace, written by Obiso et al. was originally published electronically on the publisher’s internet portal on July 3, 2019 without open access. With the author(s)’ decision to opt for Open Choice the copyright of the article changed on October 3, 2019 to © The Author(s) 2019 and the article is forthwith distributed under a Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0/), which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

36 MATERIALS SCIENCE↗

Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design

Recently discovered AlCe alloys have shown promise in a number of applications, but the propensity of Ce to react with Al and other alloying elements can complicate the phase equilibria and design approach. To solve this, the CALPHAD method is used to explore an alloy within the quinary Al-Ce-Cu-Mg-Si system by developing a thermodynamic database with self-consistent parameters. The database includes a description of all 10 binary systems and 8 ternary systems consisting of: (i) 6 Al-containing ternaries (Al-Ce-Cu, Al-Ce-Mg, Al-Ce-Si, Al-Cu-Mg, Al-Cu-Si and Al-Mg-Si); and (ii) 2 additional ternaries that include Mg and Si (i.e., Ce-Mg-Si and Cu-Mg-Si). The thermodynamic description for the Al-Ce-Mg and Al-Mg-Si systems were reassessed to ensure consistency with the binary systems and the Ce-Mg-Si system is presented for the first time and compared to theoretical data from DFT (Density Functional Theory). In addition to the ternary interactions, the quaternary compound Al3Cu2Mg9Si7 and solid solution extending from the ternary Al2CuMg phase (Al,Si)2CuMg are incorporated. The CALPHAD method is employed and leveraged through the use of a Materials Design Simulator (MDS) to accelerate the design of novel aluminum-cerium-based alloys. The combination of a CALPHAD-based framework with experimental efforts and industrial insight permits the development of three new Al-Ce alloys: Al-3.5Ce-0.4Mg-7Si (Ce-modified A356), Al-5Ce-1Cu-0.5Mg-10Si and Al-19Ce-0.9Mg-1.1Si.

36 MATERIALS SCIENCE↗

Adoption of image-driven machine learning for microstructure characterization and materials design: A Perspective

Microstructure characterization enables the development of structure-processing-property relationships critical to several research areas within the broad field of materials science, from alloy design to the assessment of corrosion resistance, and failure analysis. Conventional approaches to material characterization have relied on either qualitative inference by the human ex-pert or software applications that can extract high-level features from images, such as boundary segmentation, average grain diameter, etc. Such approaches rely heavily on subject matter expert user intervention and knowledge of what phases or more generally, what microstructural features, are of interest. The recent surge in the adoption of machine learning techniques to address problems in materials engineering has brought with it an increased interest and application of Image Driven Machine Learning (IDML) approaches. In this work, we review the applications of IDML to the field of materials characterization. A canonical hierarchy of stages is defined, which when put sequentially together completes an IDML study: problem definition, dataset building, model selection and training, model evaluation, and integration with existing instrumentation or simulation workflow. The studies reviewed in this work are analyzed from the perspective of each of these stages. Such a review permits agranular assessment of the field, for example the impact of IDML on materials characterization at the nanoscale, the size of a typical dataset required to train a semantic segmentation model on electron microscopy images, ubiquitousness of transfer learning in the domain, etc. Finally, we discuss the importance of interpretability and explainability in the field of IDML for materials characterization, and provide an overview of two emerging techniques in the field: semantic segmentation and generative adversarial networks.

Baskaran, Arun↗

High-Throughput Statistical Interrogation of Mechanical Properties with Build Plate Location and Powder Reuse in AlSi10Mg

Abstract Additive manufacturing (AM) allows agile, rapid manufacturing of geometrically complex components that would otherwise be impossible through traditional manufacturing methods. With this maturing manufacturing technology comes the need to adopt testing methods that are commensurate with the speed of additive manufacturing and take advantage of its geometric flexibility. High-throughput tensile testing (HTT) is a technique that allows a large number of tensile bars to be tested in a short amount of time. In the present study, HTT is used to evaluate AM AlSi10Mg produced using powder bed fusion with a Renishaw AM250 machine. Three parameters were varied in this study: (1) powder reuse history, (2) location on the build plate, and (3) size of the tensile specimen. For all parameter combinations, at least 22 specimens were tested; in several cases, over 40 were tested. This large dataset, consisting of over 500 tensile tests, permits Weibull statistical analysis and provides sufficient fidelity to isolate subtle trends that would have likely been missed in smaller, traditional datasets. The observed trends are rationalized in terms of the role of porosity and surface crust on mechanical response.

Carroll, Jay D. (ORCID:0000000258184709)↗

On the Prediction of Uniaxial Tensile Behavior Beyond the Yield Point of Wrought and Additively Manufactured Ti-6Al-4V

In this paper, phenomenological relationships are presented that permit the prediction of the plastic regime of stress–strain curves using a limited number of parameters. These relationships were obtained from both conventional (wrought + β annealed) and additively manufactured (i.e., “3D printed”) Ti-6Al-4V. Three different methods of additive manufacturing have been exploited to produce the materials, including large-volume electron beam additive manufacturing, large-volume laser hot wire additive manufacturing, and small-volume selective laser melting. The general fundamental expressions are independent not only of the additive manufacturing process, but also of a wide variety of post-deposition heat treatments, however the coefficients are specific to material states. Thus, this work demonstrates that it is possible to predict not only the ultimate tensile strength, but also the full true stress, true strain curves, if certain parameters of the material are known. In general, the prediction of ultimate tensile strength are within 5% of the experimentally measured values across all additive manufacturing variants and subsequent heat treatments. The absolute values of ultimate tensile strength range from ~ 910 MPa to ~ 1170 MPa for the single alloy Ti-6Al-4V. Data representing 113 explicit samples are included in this work.

36 MATERIALS SCIENCE↗

Spectral Deconvolution of Electron-Bifurcating Flavoproteins

Electron-bifurcating flavoproteins catalyze the tightly coupled reduction of high- and low-potential acceptors using a median-potential electron donor, and are invariably complex systems with multiple redox-active centers in two or more subunits. Methods are described that permit, in favorable cases, the deconvolution of spectral changes associated with reduction of specific centers, making it possible to dissect the overall process of electron bifurcation into individual, discrete steps.

electron bifurcation↗

Calcium fluoride as a dominating matrix for quantitative analysis by laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS): A feasibility study

Here, calcium fluoride formed by the reaction between ammonium bifluoride and calcium chloride was investigated as a dominating matrix for quantitative analysis by laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). Transformation from a solid sample to the calcium fluoride-based matrix permitted quantitative analysis based on calibration standards made from elemental standards. A low abundance stable calcium isotope, i.e. 44 Ca + , was monitored as the internal standard for quantitative analysis by LA-ICP-MS. Correlation coefficient factors for multiple elements were obtained with values over 0.999. The results for multiple elements in a certified reference material of soil (NIST SRM 2710a) agreed with the certified values in the range of expanded uncertainty, indicating the present method was valid for quantitation of elements in solid samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Single molecule characterization of anomalous transport in a thin, anisotropic film

Here, the diffusion of small, charged molecules incorporated in an anisotropic polyelectrolyte multilayers (PEMs) was tracked in three dimensions by combining single-molecule fluorescence localization (to characterize lateral diffusion) with Förster resonance energy transfer (FRET) between diffusing molecules and the supporting surface (to measure diffusion in the surface-normal direction). Analysis of the surface-normal diffusion required model-based statistical analysis to account for the inherently noisy FRET signal. Combining these distinct single-molecule methods, which are inherently sensitive to different length scales, permitted simultaneous characterization of severely anisotropic diffusion, which was more than three orders of magnitude slower in the surface-normal direction. We hypothesize that the anomalously slow surface-normal diffusion was related to the periodic distribution of charge in the PEM, which created electrostatic barriers. The motion was strongly subdiffusive, with anomalous temporal scaling exponents in lateral and normal directions, suggesting a connection to the transient, random fractal conformation of polymer chains in the film’s matrix.

36 MATERIALS SCIENCE↗

Nuclear fusion powered Titan aircraft

This paper discusses a system for Titan exploration enabled by nuclear fusion power. Titan is one of the most interesting locations in the solar system with a thick atmosphere, surface oceans, under-ice oceans and complex terrain. This paper provides a conceptual design of a fusion-powered system to explore many parts of Titan and enable the use of high-power instruments. The design includes a fusion-powered orbital transfer vehicle and an electric Titan science aircraft. A Direct Fusion Drive (DFD) propulsive engine could bring a sizable spacecraft to Titan orbit in less than two years. A second fusion reactor, configured as a closed-loop power generator, would be used for an electric Titan science aircraft. Both reactors are based on the Princeton Field-Reversed Configuration (PFRC) concept which combines an FRC with a magnetic mirror. PFRC uses a novel radio-frequency plasma heating system and deuterium-helium-3 fuel. A lower temperature plasma flows around the closed-field FRC region removing the fusion products. In the DFD propulsive configuration, this secondary flow permits direct and variable thrust and exhaust velocity. The science aircraft would do a powered entry to Titan and then have the capability to fly anywhere on the moon at subsonic speeds. The DFD-powered transfer vehicle would allow the in-orbit transfer stage to change inclination as needed to cover different areas of the surface.

33 ADVANCED PROPULSION SYSTEMS↗

Interface velocity dependent solute trapping and phase selection during rapid solidification of laser melted hypo-eutectic Al-11at.%Cu alloy

Microstructure formation of a hypo-eutectic Al-11Cu (atom percent) alloy during solidification after laser melting has been studied by transmission electron microscopy (TEM). The evolution of the solid-liquid-interface velocity, V SL , during the solidification process has been determined from direct observation by in-situ TEM. This enabled correlating V SL with development of four distinct microstructure zones. Crystal growth mode transitions from planar to cellular, cellular to dendritic, dendritic to cellular, and cellular to planar, have been observed for the accelerating solid-liquid-interface. The transition from coupled two-phase growth to the single-phase growth occurred for V SL = V a = (0.80±0.05) m/s, where V a is the velocity of absolute stability, at the onset of banded morphology grain formation. The in-situ and post-mortem TEM uniquely permitted determination of the non-equilibrium solidus for the rapidly solidifying Al-11Cu alloy. Experimental evidence for solute clustering and chemical ordering tendencies at length scales on the order of ≤ 5nm has been detected in the single-phase regions of the banded grains. The structural features of the single-phase bands have been interpreted as signatures of ‘frozen in’ configurations present in the liquid boundary layer adjacent to the growing crystal, which has a width of about 3nm. Finally, the nano-scale spatiotemporal resolution experimental TEM studies performed here provided quantitative metrics, e.g. the solidification interface velocity dependent solute concentration of the α-Al phase and the near-atomic scale structure in the single-phase bands, that are uniquely suitable for comparison with theory and model predictions for solidification microstructure development in multicomponent alloys after laser melting.

36 MATERIALS SCIENCE↗