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At least 1,765 records · Page 98

Subcell limiting strategies for discontinuous Galerkin spectral element methods

Here, we present a general family of subcell limiting strategies to construct robust high-order accurate nodal discontinuous Galerkin (DG) schemes. The main strategy is to construct compatible low order finite volume (FV) type discretizations that allow for convex blending with the high-order variant with the goal of guaranteeing additional properties, such as bounds on physical quantities and/or guaranteed entropy dissipation. For an implementation of this main strategy, four main ingredients are identified that may be combined in a flexible manner: (i) a nodal high-order DG method on Legendre–Gauss–Lobatto nodes, (ii) a compatible robust subcell FV scheme, (iii) a convex combination strategy for the two schemes, which can be element-wise or subcell-wise, and (iv) a strategy to compute the convex blending factors, which can be either based on heuristic troubled-cell indicators, or using ideas from flux-corrected transport methods. By carefully designing the metric terms of the subcell FV method, the resulting methods can be used on unstructured curvilinear meshes, are locally conservative, can handle strong shocks efficiently while directly guaranteeing physical bounds on quantities such as density, pressure or entropy. We further show that it is possible to choose the four ingredients to recover existing methods such as a provably entropy dissipative subcell shock-capturing approach or a sparse invariant domain preserving approach. We test the versatility of the presented strategies and mix and match the four ingredients to solve challenging simulation setups, such as the KPP problem (a hyperbolic conservation law with non-convex flux function), turbulent and hypersonic Euler simulations, and MHD problems featuring shocks and turbulence.

97 MATHEMATICS AND COMPUTING↗

Roadmap to an electron beam or X-ray center for industrial applications

Here, this paper introduces the topics that need consideration to allow an effective feasibility analysis of electron beams and/or X-rays technologies prior to potential investment and implementation of these technologies for industrial applications. It also highlights considerations for planning, developing and construction of an electron beam or X-ray facility The focus of this paper is on business topics and it provides details of where additional technical information can be found. The paper also describes current applications for electron beam and X-ray technologies to demonstrate their potential.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Versatility of the adenovirus-vectored foot-and-mouth disease vaccine platform across multiple foot-and-mouth disease virus serotypes and topotypes using a vaccine dose representative of the AdtA24 conditionally licensed vaccine

We investigated the serotype- and topotype versatility of a replication-deficient human adenovirus serotype 5 vectored foot-and-mouth disease (FMD) vaccine platform (AdtFMD). Sixteen AdtFMD recombinant subunit monovalent vaccines targeting twelve distinct FMD virus (FMDV) serotype/topotypes in FMD Regional Pools I-VII were constructed. The AdtA24 serotype conditionally licensed vaccine served as the basis for vaccine design and target dose for cattle clinical trials. Several vaccines contained an additional RGD motif genetic insertion in the adenovector fiber knob, and/or a full-length 2B gene insertion in the FMDV P1 gene cassette. In 13 of the 22 efficacy studies conducted, naïve control and AdtFMD vaccinated cattle were challenged intradermolingually at 2 weeks post-vaccination using a FMDV strain homologous to the AdtFMD vaccine strain. Each of the 16 AdtFMD vaccines were immunogenic based on the presence of homologous neutralizing antibodies in the serum of approximately 90% of total vaccinates (n = 375) on the day of challenge. Importantly, for 75% of vaccines tested, the effective dose that conferred 100% protection against clinical FMD was identical to or in some cases lower than, the minimum protective dose for the conditionally licensed AdtA24 vaccine formulated with ENABL® adjuvant. Results also confirmed the capability of the AdtFMD vaccine platform to differentiate infected from vaccinated animals (DIVA) across the five FMDV serotypes evaluated. Collectively, this comprehensive set of FMD cattle vaccine dose ranging studies highlights the serotype- and topotype versatility of the AdtFMD vaccine platform for further development, licensure, and application in FMD outbreak control and disease eradication efforts.

59 BASIC BIOLOGICAL SCIENCES↗

Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts

Ethanol (EtOH) decomposition has been widely studied in recent years. However, the initial dehydrogenation selectivity on catalytic surfaces, which plays a crucial role in EtOH partial oxidation and steam reforming, is not well understood. Here, density functional theory (DFT) was used to calculate the initial dehydrogenation selectivities of EtOH on monometallic and X/Au (X = Pd and Rh) close-packed surfaces. The energy for the initial bond scissions of O–H and α- and β-C–H were calculated on each surface. The binding energy of EtOH is found to be a good reactivity descriptor for the scission of O–H and β-C–H bonds, while the binding energy of CH 3 CHOH is a good reaction descriptor for α-C–H bond scission. The scaling relationships between the activation energy barriers and binding energies on Pd/Au and Rh/Au surface alloys are significantly different from those of monometallic surfaces. Additionally, the specific atomic ensembles on the Pd/Au and Rh/Au surfaces have different initial dehydrogenation selectivities of EtOH. Our calculated scaling relationships were used to construct contour plots that provide predictive trends for the selectivity of the initial EtOH dehydrogenation. We conclude that the presence of specific atomic ensembles on the surface of alloy catalysts can efficiently control the reaction products of EtOH dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanoscale determination of the mass enhancement factor in the lightly doped bulk insulator lead selenide

Bismuth chalcogenides and lead telluride/selenide alloys exhibit exceptional thermoelectric properties that could be harnessed for power generation and device applications. Since phonons play a significant role in achieving these desired properties, quantifying the interaction between phonons and electrons, which is encoded in the Eliashberg function of a material, is of immense importance. However, its precise extraction has in part been limited due to the lack of local experimental probes. Here we construct a method to directly extract the Eliashberg function using Landau level spectroscopy, and demonstrate its applicability to lightly doped thermoelectric bulk insulator PbSe. In addition to its high energy resolution only limited by thermal broadening, this novel experimental method could be used to detect variations in mass enhancement factor at the nanoscale level. Finally, this opens up a new pathway for investigating the local effects of doping and strain on the mass enhancement factor.

36 MATERIALS SCIENCE↗

Agriculture intensifies soil moisture decline in Northern China

Northern China is one of the most densely populated regions in the world. Agricultural activities have intensified since the 1980s to provide food security to the country. However, this intensification has likely contributed to an increasing scarcity in water resources, which may in turn be endangering food security. Based on in-situ measurements of soil moisture collected in agricultural plots during 1983–2012, we find that topsoil (0–50 cm) volumetric water content during the growing season has declined significantly (p<0.01), with a trend of -0.011 to -0.015 m3 m-3 per decade. Observed discharge declines for the three large river basins are consistent with the effects of agricultural intensification, although other factors (e.g. dam constructions) likely have contributed to these trends. Practices like fertilizer application have favoured biomass growth and increased transpiration rates, thus reducing available soil water. In addition, the rapid proliferation of water-expensive crops (e.g., maize) and the expansion of the area dedicated to food production have also contributed to soil drying. Adoption of alternative agricultural practices that can meet the immediate food demand without compromising future water resources seem critical for the sustainability of the food production system.

54 ENVIRONMENTAL SCIENCES↗

An after-market, five-port vertical beam line extension for the PETtrace

Most commercial cyclotrons intended for medical isotope production provide a limited number of beam ports crowded into a minimal vault space. Taking advantage of our new lab construction, we planned and installed a beam-line on port Music-Sharp-Sign 2 of our GEMS PETtrace to bring beam to an additional 5 target positions. These are oriented in the vertical plane, with the downward directed beam well suited for molten target substrates.

43 PARTICLE ACCELERATORS↗

yStreX: yeast stress expression database

Over the past decade genome-wide expression analyses have been often used to study how expression of genes changes in response to various environmental stresses. Many of these studies (such as effects of oxygen concentration, temperature stress, low pH stress, osmotic stress, depletion or limitation of nutrients, addition of different chemical compounds, etc.) have been conducted in the unicellular Eukaryal model, yeast Saccharomyces cerevisiae. However, the lack of a unifying or integrated, bioinformatics platform that would permit efficient and rapid use of all these existing data remain an important issue. To facilitate research by exploiting existing transcription data in the field of yeast physiology, we have developed the yStreX database. It is an online repository of analyzed gene expression data from curated data sets from different studies that capture genome-wide transcriptional changes in response to diverse environmental transitions. The first aim of this online database is to facilitate comparison of cross-platform and cross-laboratory gene expression data. Additionally, we performed different expression analyses, meta-analyses and gene set enrichment analyses; and the results are also deposited in this database. Lastly, we constructed a user-friendly Web interface with interactive visualization to provide intuitive access and to display the queried data for users with no background in bioinformatics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Weyl-link semimetals

A family of topological semimetallic phases where twofold degenerate gapless points form linked rings is introduced here. We refer to this phase as Weyl-link semimetals. A concrete two-band model with two linked nodal lines is constructed. We demonstrate that the Chern-Simons 3-form depends on the linking number of rings in a generic two-band model. In addition, we show the emergence of zero-energy modes in the Landau level spectrum can reveal the location of nodal lines, providing a method of probing their linking number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Automated Metadata Extraction: Challenges and Opportunities

Proper application of the FAIR data principles is what separates a vibrant data ecosystem, in which research data are frequently shared and reused, from a lifeless data graveyard. Automated metadata extraction systems have been proposed as a means of bolstering the findability, interoperability, and reusabil- ity of data repositories with little or no human intervention. These extraction systems mine metadata by crawling a repository and applying lightweight extractors that, for various types of file (e.g., image, CSV file), extract or synthesize relevant attributes. In practice, however, the automated creation of generally useful metadata is fraught with challenges. Data consumers may have different perspectives as to what metadata representations are useful, the standards for recording metadata tend to change over time, and the software model for processing updates can introduce unnecessary human and computational effort. Thus, generalizing extraction for a broad audience of data consumers is a difficult and relatively unsolved problem.In this work, we explore these challenges faced by extraction systems in the context of constructing our own extraction system for science data. We first define the metadata extraction problem and provide context to the issues faced in generalizing metadata. Additionally, we identify potential research directions to help alleviate many of these challenges for all automated extraction systems. Ultimately, this work represents a first step in designing ubiquitous metadata extraction systems that can maximize the value of research data while minimizing the human efforts required in doing so.

Skluzacek, Tyler↗

Development of the DIFFRACALC program for analyzing the phase composition of alloys

The DiffraCalc software package is developed for automatic indexing of electron diffraction patterns. The program can operate with the existing base of X-ray diffraction data, containing information about the crystal structures of more than 100 thousands of materials. This information has been extracted from open sources. A compatibility with standard crystallographic files is implemented. In the indexing mode, the program automatically analyzes an experimental diffraction pattern, implementing a search for an appropriate phase from the list compiled by a user proceeding from the crystallographic database. The indexing mode algorithm is constructed using the method of pair reflections. In the simulation mode, the program calculates the electron diffraction pattern for a specified material, which is an additional way to verify the indexing results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Category of trees in representation theory of quantum algebras

New applications of categorical methods are connected with new additional structures on categories. One of such structures in representation theory of quantum algebras, the category of Kuznetsov-Smorodinsky-Vilenkin-Smirnov (KSVS) trees, is constructed, whose objects are finite rooted KSVS trees and morphisms generated by the transition from a KSVS tree to another one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Classical and quantum discrete dynamical systems

We study deterministic and quantum dynamics from a constructive “finite” point of view, since the introduction of the continuum or other actual infinities in physics poses severe conceptual and technical difficulties, and while all of these concepts are not really needed in physics, which is in fact an empirical science. Particular attention is paid to the symmetry properties of discrete systems. For a consistent description of the symmetries of dynamical systems at different time instants and the symmetries of various parts of such systems, we introduce discrete analogs of gauge connections. These gauge structures are particularly important to describe the quantum behavior. The symmetries govern the fundamental properties of the behavior of dynamical systems. In particular, we can show that the moving soliton-like structures are inevitable in a deterministic (classical) dynamical system, whose symmetry group breaks the set of states into a finite number of orbits of the group. We demonstrate that the quantum behavior is a natural consequence of symmetries of dynamical systems. This behavior is a result of the fundamental inability to trace the identity of indistinguish-able objects during their evolution. Information is only available on invariant statements and values related with such objects. Using general mathematical arguments, any quantum dynamics can be shown to reduce to a sequence of permutations. The quantum interferences occur in the invariant subspaces of permutation representations of the symmetry groups of dynamical systems. The observables can be expressed in terms of permutation invariants. We also show that in order to describe quantum phenomena it is sufficient to use cyclotomic fields—the minimal extensions of natural numbers suitable for quantum mechanics, instead of a non-constructive number system—the field of complex numbers. The finite groups of symmetries play the central role in this review. In physics there is an additional reason for such groups to be of interest. Numerous experiments and observations in particle physics point to the importance of finite groups of relatively low orders in a number of fundamental processes. The origin of these groups has no explanation within presently recognized theories, such as the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Capture and fission with DANCE and NEUANCE

A summary of the current and future experimental program at DANCE is presented. Measurements of neutron capture cross sections are planned for many actinide isotopes with the goal to reduce the present uncertainties in nuclear data libraries. Detailed studies of capture gamma rays in the neutron resonance region will be performed in order to derive correlated data on the de-excitation of the compound nucleus. New approaches on how to remove the DANCE detector response from experimental data and retain the correlations between the cascade gamma rays are presented. Studies on 235 U are focused on quantifying the population of short-lived isomeric states in 236 U after neutron capture. For this purpose, a new neutron detector array NEUANCE is under construction. It will be installed in the central cavity of the DANCE array and enable the highly efficient tagging of fission and capture events. In addition, developments of fission fragment detectors are also underway to expand DANCE capabilities to measurements of fully correlated data on fission observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Pinning down electroweak dipole operators of the top quark

Here, we consider hadronic top quark pair production and pair production in association with a photon or a Z boson to probe electroweak dipole couplings in tb¯W, tt¯γ, and tt¯Z interactions. We demonstrate how measurements of these processes at the 13 TeV LHC can be combined to disentangle and constrain anomalous dipole operators. The construction of cross section ratios allows us to significantly reduce various uncertainties and exploit orthogonal sensitivity between the tt¯γ and tt¯Z couplings. In addition, we show that angular correlations in tt¯ production can be used to constrain the remaining tb¯W dipole operator. Our approach yields excellent sensitivity to the anomalous couplings and can be a further step toward precise and direct measurements of the top quark electroweak interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Kip, Version 1.0

This high-performance ray tracing library provides very fast rendering, compact code, type flexibility via C++ 'generic programming' techniques, and ease of use through an application programming interface (API) that functions independently of any GUI, on-screen display, or other enclosing application. Kip supports constructive solid geometry models based on any of several built-in shapes and operators and allows for new, user-defined shapes and operators. Additional features include basic texturing, input/output of models using a simple human-readable file format with full error checking and detailed diagnostics, and support for shared data parallelism. Kip is written in pure, ANSI Standard C++, is entirely platform independent, and is very easy to use, as it requires no build system, configuration or installation scripts, wizards, special preprocessing, makefiles, or external libraries.

Staley, Martin↗

Method used in Tokunaga, T. et al. 2018 for simulating time- and depth- dependent temperature variations in soil and sediment in Rifle, Colorado, 2013-2016.

This data package contains temperature, moisture content, matric potential, and carbon dioxide (CO2) concentration data from the Rifle, Colorado field site and from a 2 meter tall laboratory soil/sediment column designed to simulate field conditions. In addition, redox potential data from the laboratory column are included. The purpose of the data and paper is to demonstrate how a laboratory column was constructed to reproduce the dynamics of nonisothermal conditions in the field, such that CO2 production above a variable-depth water table can be studied in the laboratory. The data package contains 3 data files corresponding to the figures in the related paper (Tokunaga, T. et al. 2018) and 1 README file with the paper information.

54 ENVIRONMENTAL SCIENCES↗

Machine-assisted discovery of integrable symplectic mappings

Integrable systems possess a hidden symmetry associated with the existence of conserved quantities known as integrals of motion. These systems play an important role in understanding general dynamics in accelerators and have potential for future designs. This work will cover two automated methods for finding integrable symplectic maps of the plane. The first algorithm is based on the observation that the evolution of an integrable system in phase space is confined to a lower-dimensional submanifold of a specific type. The second algorithm relies on an analysis of dynamical variables. Both methods rediscover some of the famous McMillan-Suris integrable mappings and ultra-discrete Painlev\'e equations. Over 100 new integrable families are presented and analyzed, some of which are isolated in the space of parameters, while others are families with one parameter (or the ratio of parameters) being either continuous or discrete. In addition, the newly discovered maps are related to a general 2D symplectic map through the use of discrete perturbation theory. A method is proposed for constructing smooth near-integrable dynamical systems based on mappings with polygon invariants.

43 PARTICLE ACCELERATORS↗