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At least 1,099 records · Page 61

STOMPX

STOMPX is an OpenMPI implementation of selected operational modes of the Subsurface Transport Over Multiple Phases numerical simulator. STOMPX is designed to execute with both shared- and distributed-memory computer architectures. This implementation of the simulator is designed to solve the same problems as the STOMP simulator, but taking advantage of multiple processor execution through the OpenMPI language and libraries. The STOMP simulator is written in Fortran 90 and operates on single processors or shared-memory computer architectures. The STOMPX simulator extends execution to distributed-memory computer architectures, including super computers

White, Mark↗

Probing New Physics with Tau Leptons using the CMS Detector

The Standard Model (SM) of particle physics is a thoroughly well-tested theory of all electroweak scale phenomena to date—the most recent test being the discovery of the long-predicted Higgs boson. However, there is much evidence to suggest that it is incomplete. On the formal side, the mass of the Higgs particle itself is perplexingly small, while the largest theoretical energy scale of the SM is 17 orders of magnitude larger, a puzzle known as the hierarchy problem. On the experimental side, among other things, the SM lacks a candidate for dark matter, which is now known to play an indispensable role in astrophysical large scale structure formation. Many theories that address the fundamental puzzles of the SM predict the existence of multiple Higgs bosons, including a very light boson that couples preferentially to third-generation fermions. Observation of this new light boson, either directly produced or in the decay of the recently discovered SM Higgs, would provide an unmistakable sign of new dynamics in nature. The research supported by this award used data collected by the Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC) to explore boosted di-tau signatures of a new light boson as a tool in the quest to understand the shortcomings of the SM. With a proton-proton collision energy of 13 trillion electron-volts (TeV) and peak instantaneous proton luminosity of over 10^34 collisions per square centimeter per second (cm –2 s –1 ), the LHC is the only facility in the world that could enable this line of research. The research sought to address the hierarchy problem and other shortcomings of the SM through a mixture of LHC data analysis, maintenance of the CMS detector to ensure high quality data, and contributions to the Phase 2 upgrade detector for the upcoming High Luminosity phase of the LHC (HL-LHC).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

International collaboration in disposal research: comparative modeling of coupled processes in the DECOVALEX project

Abstract. This presentation gives an overview of an international research collaboration for advancing the understanding and modeling of coupled thermo-hydro-mechanical-chemical (THMC) processes in geological systems. The creation of the international DECOVALEX project, now running for more than 25 years, was motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. DECOVALEX emphasizes joint analysis and comparative modeling of state-of-the-art field and laboratory experiments, across a range of host rock options and repository designs. Participating research teams are from radioactive waste management organizations, national research institutes, regulatory agencies, universities, and consulting groups, providing a wide range of perspectives and solutions to these complex problems. The presentation provides examples of the research contributions made collectively in past DECOVALEX tasks and also touches on the unique modeling challenges tackled in the ongoing project phase, referred to as DECOVALEX-2023. The current phase comprises 17 partner organizations, about 50 modeling teams, and 7 modeling tasks, which cover a broad portfolio from fundamental studies on gas migration to full-scale in situ heater experiments in different host rocks to performance assessment studies. Together, these examples illustrate that the insight and scientific knowledge gained within the DECOVALEX project would not have been possible if one group had studied these complex THMC modeling challenges alone rather than within a truly collaborative setting.

Birkholzer, Jens T.↗

Modeling of rock scour using coupled 3-D discrete element and Lattice Boltzmann Methods

Copyright © 2018 ARMA, American Rock Mechanics Association. Scour of rock in unlined rock spillway channels is a critical issue facing many of the world’s dams. From a modeling point of view this poses a challenging and interesting problem that combines rock mechanics and hydraulics of turbulent flow. We analyze this interaction between the blocky rock mass and water by directly modeling the solid and fluid phases—the individual polyhedral blocks are modeled using the Discrete Element Method (DEM) while the water is modeled using the Lattice Boltzmann Method (LBM). The LBM mesh is entirely independent of the DEM discretization, making it possible to refine the LBM mesh such that transient and varied fluid pressures acting of the rock surface are directly modeled. This provides the capability to investigate the effect of water pressure inside the fractured rock mass, along potential sliding planes, and can be extended to rock falls and slides into standing bodies of water such as lakes and reservoirs. Herein we present preliminary results to demonstrate the capabilities of the methodology.

Gardner, MH↗

Numerical Study of Vortex Core in Turbulent Swirling Flow

Swirling flow has attracted a great deal of research interest. An application of swirling flow can be found in many engineering areas; such as gas cyclone and heat transfer enhancement. In nuclear engineering, swirling flow is used as heat transfer enhancement in rod bundle by installing grid spacer and mixing vane. Because of its extensive applications, there has been a great number of experimental and numerical investigations of swirling flow. McClusky et al., experimentally studied mapping of the lateral velocity in rod bundle using Laser Doppler Velocimetry (LDV) and Conner et al. predicted the flow field in rod bundle by CFD. To understand the characteristics of swirling flow such as tangential velocity and vortex core swirling flow, some researchers investigated swirling flow in a pipe instead of in rod bundle. This is due to the similarity between swirling flow in a pipe and rod bundle. In recent study, flow mapping of 2D velocity field of single-phase swirling flow had been conducted experimentally by Particle Image Velocimetry (PIV). However, this method needs calibration and complicated. The new measurement technique for flow mapping in swirling flow was done by phased array Ultrasonic Velocity Profiler (PAUVP). Hamdani et al., successfully plotted velocity field and determined the swirling core region (vortex core). This technique is nonintrusive and no need calibration. However, there was a limitation of the measurement because phased array UVP cannot capture 360 deg. velocity field inside the pipe. In addition, tangential velocity in CFD results was not agree well with experiment data due asymmetric problem. To evaluate this limitation of experimental method, the numerical simulations using Computational Fluid Dynamics (CFD) needs to be performed. The objective of this study is to use the commercial CFD code Fluent to model the developing turbulent swirling flow induced by twisted tape inside a straight pipe, and to gain an understanding of such a flow and the turbulence models involved in the simulation. Straight pipe is used instead of rod bundle for a simplification. In this work, the Renormalized Group (RNG) k-{epsilon} turbulence model and Reynolds Stress Model (RSM) turbulence model, are performed to study the phenomena of vortex core in a pipe with twisted tape inserts. Effects of the Reynolds number and asymmetric of twisted tape (inclination, {alpha} = 5 deg. and {alpha} = 20 deg.) on swirling core position are examined using water as the testing fluid. Furthermore, the Navier-Stokes equations will be solved to obtain results that can be validated with the previous experimental results. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng–Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young–Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young–Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young–Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests are carried out to verify the effectiveness of the proposed multi-scale method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Alstom’s Chemical Looping Combustion Technology for CO 2 Capture for New and Retrofit Coal-Fired Power Plants

Cold Flow Modeling (CFM) is a critical tool to understand solid transport, corresponding process stability, and the impact on the performance of the LCL-CTM technology. As such it plays a central role in the development of the LCL-CTM process and deserves a standalone report in the final reporting on Phase II of the collaboration with DOE under award DE FE0009484. The 40-Foot Cold Flow Model (CFM) was constructed before the 3 MWth Prototype. The purpose of the CFM is to: develop design and operational information to design the Prototype help resolve solids transport problems that occur with the Prototype provide Prototype operator training. This report provides a review on the use of the CFM to achieve better understanding, design, and operation of solid transport for the LCL-CTM technology. Significant progress was made by iteratively designing, operating, and testing between the CFM and the Prototype scale. Fundamental understanding of the transport of reactive solids was acquired based on the reported effort. Unfortunately, the technical gaps identified for Phase II of the LCL-CTM technology development could not all be eliminated and the transport of solids under high fuel load remained unstable at the Prototype scale. The nature of the iterative learning going back and forth between CFM and Prototype scale became cost-prohibitive and forced the project to pivot at a relatively late date in the project. The LCL-CTM process switched from a Transport reactor design to a Bubbling Fluidized Bed (BFB) design in order to successfully achieve all process criteria but at the 100-kWth scale to accommodate the residual funding. The CFM remains a very relevant tool for future LCL-CTM process development. While the LCL-CTM technology still must be demonstrated under scale up conditions (and the success of the BFB testing would push to scale up in that configuration), the CFM will remain a preferred tool for troubleshooting and reducing the technical gaps of LCL-CTM.

01 COAL, LIGNITE, AND PEAT↗

The IAEA coordinated research programme on HTGR uncertainty analysis: Phase I status and Ex. I-1 prismatic reference results

The quantification of uncertainties in design and safety analysis of reactors is today not only broadly accepted, but in many cases became the preferred way to replace traditional conservative analysis for safety and licensing analysis. The use of a more fundamental methodology is also consistent with the reliable high fidelity physics models and robust, efficient, and accurate codes available today. To facilitate uncertainty analysis applications a comprehensive approach and methodology must be developed and applied, in contrast to the historical approach where sensitivity analysis were performed and uncertainties then determined by a simplified statistical combination of a few important input parameters. New methodologies are currently under development in the OECD/NEA Light Water Reactor (LWR) Uncertainty Analysis in Best-Estimate Modelling (UAM) benchmark activity. High Temperature Gas-cooled Reactor (HTGR) designs require specific treatment of the double heterogeneous fuel design and large graphite quantities at high temperatures. The IAEA has therefore launched a Coordinated Research Project (CRP) on HTGR Uncertainty Analysis in Modelling (UAM) in 2013 to study uncertainty propagation specifically in the HTGR analysis chain. Two benchmark problems are defined, with the prismatic design represented by the General Atomics (GA) MHTGR-350 and a 250 MW modular pebble bed design similar to the Chinese HTR-PM. Work has started on the first phase and the current CRP status is reported in the paper. A comparison of the Serpent and SCALE/KENO-VI reference Monte Carlo results for Ex. I-1 of the MHTGR-350 design is also included. It was observed that the SCALE/KENO-VI Continuous Energy (CE) k ∞ values were 395 pcm (Ex. I-1a) to 803 pcm (Ex. I-1b) higher than the respective Serpent lattice calculations, and that within the set of the SCALE results, the KENO-VI 238 Multi-Group (MG) k ∞ values were up to 800 pcm lower than the KENO-VI CE values. The use of the latest ENDF-B-VII.1 cross section library in Serpent lead to ~180 pcm lower k ∞ values compared to the older ENDF-B-VII.0 dataset, caused by the modified graphite neutron capture cross section. Furthermore, the fourth beta release of SCALE 6.2 likewise produced lower CE k∞ values when compared to SCALE 6.1, and the improved performance of the new 252-group library available in SCALE 6.2 is especially noteworthy. A SCALE/TSUNAMI uncertainty analysis of the Hot Full Power variant for Ex. I-1a furthermore concluded that the 238 U(n,γ) (capture) and 235 U(View the MathML source) cross-section covariance matrices contributed the most to the total k ∞ uncertainty of 0.58%.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quadratic time dependent Hamiltonians and separation of variables

Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green’s function is obtained and a comparison with the classical Hamilton–Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei–Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü–Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems. - Highlights: • Exact unitary transformation reducing time dependent quadratic quantum Hamiltonian to zero. • New separation of variables method and simultaneous uncoupling of modes. • Explicit examples of transformations for one to four dimensional problems. • New general evolution equation for quadratic form in the action, respectively Green’s function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A stochastic asymptotic-preserving scheme for a kinetic-fluid model for disperse two-phase flows with uncertainty

In this paper we consider a kinetic-fluid model for disperse two-phase flows with uncertainty. We propose a stochastic asymptotic-preserving (s-AP) scheme in the generalized polynomial chaos stochastic Galerkin (gPC-sG) framework, which allows the efficient computation of the problem in both kinetic and hydrodynamic regimes. The s-AP property is proved by deriving the equilibrium of the gPC version of the Fokker–Planck operator. The coefficient matrices that arise in a Helmholtz equation and a Poisson equation, essential ingredients of the algorithms, are proved to be positive definite under reasonable and mild assumptions. The computation of the gPC version of a translation operator that arises in the inversion of the Fokker–Planck operator is accelerated by a spectrally accurate splitting method. Numerical examples illustrate the s-AP property and the efficiency of the gPC-sG method in various asymptotic regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

New M{sub (2 + δ1)}X{sub (2 + δ2)} Superstructure of Ordered Nanocrystalline Titanium Monoxide and the Problem of Transition States

The results of experiments on the vacancy ordering in nanocrystalline nonstoichiometric titanium monoxide TiO{sub y} (space group Fm 3-bar m), which is accompanied by the formation of the orthorhombic Ti{sub 9}O{sub 10} phase (space group Immm), are considered. The vacancy distribution in the ordered phase is described by a two-sublattice-ordering M{sub (2 + δ1)}X{sub (2 + δ2)} superstructure. The disorder–order (TiO{sub y}–Ti{sub (2 + δ1)}O{sub (2 + δ2)}) phase transition is accompanied by symmetry distortions along non-Lifshitz star {k_4}. When ordering, vacancies concentrate in every third (110) plane of the basic B1-type structure. The deviation of stoichiometry is caused by different vacancy concentrations in the defect planes in the metallic and nonmetallic sublattices (parameters δ{sub 1} and δ{sub 2}, respectively). The new class of M{sub (n + δ1)}X{sub (n + δ2)} superstructures is shown to generate numerous order–disorder transition state models, which cannot be described in terms of the mean-field approximation. At δ{sub 1} = δ{sub 2} = 0.5, the orthorhombic M{sub (2 + δ1)}X{sub (2 + δ2)} structure is a particular case of the partly disordered monoclinic M{sub 5}X{sub 5} superstructure (space group C2/m(A2/m)), which is characteristic of a coarse-grained state.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Elastic functional changepoint detection of climate impacts from localized sources

Detecting changepoints in functional data has become an important problem as interest in monitoring of climate phenomenon has increased, where the data is functional in nature. Here, the observed data often contains both amplitude (y-axis) and phase (x-axis) variability. If not accounted for properly, true changepoints may be undetected, and the estimated underlying mean change functions will be incorrect. In this article, an elastic functional changepoint method is developed which properly accounts for these types of variability. The method can detect amplitude and phase changepoints which current methods in the literature do not, as they focus solely on the amplitude changepoint. This method can easily be implemented using the functions directly or can be computed via functional principal component analysis to ease the computational burden. We apply the method and its nonelastic competitors to both simulated data and observed data to show its efficiency in handling data with phase variation with both amplitude and phase changepoints. We use the method to evaluate potential changes in stratospheric temperature due to the eruption of Mt. Pinatubo in the Philippines in June 1991. Using an epidemic changepoint model, we find evidence of a increase in stratospheric temperature during a period that contains the immediate aftermath of Mt. Pinatubo, with most detected changepoints occurring in the tropics as expected.

54 ENVIRONMENTAL SCIENCES↗

Efficient numerical integration of thermal interaction rates

In many problems in particle cosmology, interaction rates are dominated by 2 ↔ 2 scatterings, or get a substantial contribution from them, given that 1 ↔ 2 and 1 ↔ 3 reactions are phase-space suppressed. We describe an algorithm to represent, regularize, and evaluate a class of thermal 2 ↔ 2 and 1 ↔ 3 interaction rates for general momenta, masses, chemical potentials, and helicity projections. A key ingredient is an automated inclusion of virtual corrections to 1 ↔ 2 scatterings, which eliminate logarithmic and double-logarithmic IR divergences from the real 2 ↔ 2 and 1 ↔ 3 processes. We also review thermal and chemical potential induced contributions that require resummation if plasma particles are ultrarelativistic.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Finding wombling boundaries in LHC data with Voronoi and Delaunay tessellations

We address the problem of finding a wombling boundary in point data generated by a general Poisson point process, a specific example of which is an LHC event sample distributed in the phase space of a final state signature, with the wombling boundary created by some new physics. We discuss the use of Voronoi and Delaunay tessellations of the point data for estimating the local gradients and investigate methods for sharpening the boundaries by reducing the statistical noise. The outcome from traditional wombling algorithms is a set of boundary cell candidates with relatively large gradients, whose spatial properties must then be scrutinized in order to construct the boundary and evaluate its significance. Here we propose an alternative approach where we simultaneously form and evaluate the significance of all possible boundaries in terms of the total gradient flux. We illustrate our method with several toy examples of both straight and curved boundaries with varying amounts of signal present in the data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

Experimental search for high-temperature ferroelectric perovskites is a challenging task due to the vast chemical space and lack of predictive guidelines. Here, we demonstrate a two-step machine learning approach to guide experiments in search of xBi½Me0 yMe00 ð1yÞO3–(1 - x) PbTiO3-based perovskites with high ferroelectric Curie temperature. These involve classification learning to screen for compositions in the perovskite structures, and regression coupled to active learning to identify promising perovskites for synthesis and feedback. The problem is challenging because the search space is vast, spanning ~61,500 compositions and only 167 are experimentally studied. Furthermore, not every composition can be synthesized in the perovskite phase. In this work, we predict x, y, Me', and Me" such that the resulting compositions have both high Curie temperature and form in the perovskite structure. Outcomes from both successful and failed experiments then iteratively refine the machine learning models via an active learning loop. Our approach finds six perovskites out of ten compositions synthesized, including three previously unexplored {Me'Me"} pairs, with 0.2Bi (Fe0.12Co0.88)O3–0.8PbTiO3 showing the highest measured Curie temperature of 898 K among them.

36 MATERIALS SCIENCE↗

X-ray multiphoton-induced Coulomb explosion images complex single molecules

Following structural dynamics in real time is a fundamental goal towards a better understanding of chemical reactions. Recording snapshots of individual molecules with ultrashort exposure times is a key ingredient towards this goal, as atoms move on femtosecond (10 -15 s) timescales. For condensed-phase samples, ultrafast, atomically resolved structure determination has been demonstrated using X-ray and electron diffraction. Pioneering experiments have also started addressing gaseous samples. However, they face the problem of low target densities, low scattering cross sections and random spatial orientation of the molecules. Therefore, obtaining images of entire, isolated molecules capturing all constituents, including hydrogen atoms, remains challenging. Here we demonstrate that intense femtosecond pulses from an X-ray free-electron laser trigger rapid and complete Coulomb explosions of 2-iodopyridine and 2-iodopyrazine molecules. We obtain intriguingly clear momentum images depicting ten or eleven atoms, including all the hydrogens, and thus overcome a so-far impregnable barrier for complete Coulomb explosion imaging—its limitation on molecules consisting of three to five atoms. In combination with state-of-the-art multi-coincidence techniques and elaborate theoretical modelling, this allows tracing ultrafast hydrogen emission and obtaining information on the result of intramolecular electron rearrangement. Our work represents an important step towards imaging femtosecond chemistry via Coulomb explosion.

74 ATOMIC AND MOLECULAR PHYSICS↗

Instability of the f -electron state in URu 2 Si 2–x P x probed using high magnetic fields

The widely studied hidden-order phase in URu 2 Si 2 exemplifies a broad class of emergent macroscopic states originating from d- and f-electron orbitals and their collective modes. This naturally has resulted in a focus on the associated elements (i.e., U and Ru), but recently it was discovered that electronic tuning on the more passive s and p orbitals fundamentally alters the electronic behavior and thus opens opportunities to disentangle the hidden-order conundrum. Here we present a detailed magnetoresistivity study of URu 2 Si 2–x P x , which focuses on two important aspects of this topic. First, we show that the anisotropy of the high field ordered states is preserved after hidden order is destroyed by Si → P chemical substitution, suggesting that this feature is mainly associated with the Kondo lattice, i.e., not hidden order itself. Second, Shubnikov–de Haas oscillations reveal that the observable parts of the Fermi surface topography are robust upon approaching the hidden-order phase boundary and the associated quasiparticle masses remain roughly constant. Furthermore, these observations place constraints on theories and prepare a path towards a resolution to the hidden-order problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Advection algorithms for quantum neutrino moment transport

Neutrino transport in compact objects is an inherently challenging multidimensional problem. Here, this difficulty is compounded if one includes flavor transformation—an intrinsically quantum phenomenon requiring one to follow the coherence between flavors and thus necessitating the introduction of complex numbers. To reduce the computational burden, simulations of compact objects that include neutrino transport often make use of momentum-angle-integrated moments (the lowest order ones being commonly referred to as the energy density and flux) and these quantities can be generalized to include neutrino flavor, i.e., they become quantum moments. Numerous finite-volume approaches to solving the moment evolution equations for classical neutrino transport have been developed based on solving a Riemann problem at cell interfaces. In this paper we describe our generalization of a Riemann solver for quantum moments, specifically decomposing complex numbers in terms of a (signed) magnitude and phase instead of real and imaginary parts. We then test our new algorithm in numerous cases showing a neutrino fast flavor instability, varying from toy models with analytic solutions to snapshots from neutron star merger simulations. Compared to previous algorithms for neutrino transport with flavor mixing, we find uniformly smaller growth rates of the flavor transformation along with concomitantly larger length-scales, and that the results are a better match with the growth rates seen from multiangle codes.

79 ASTRONOMY AND ASTROPHYSICS↗