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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Deploying and Tracking Software with NCCS Software Provisioning

The National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory has a long history of deploying ground-breaking leadership-class supercomputers for the U.S. Department of Energy. The latest in this line of supercomputers is Frontier, the first supercomputer to break the exascale barrier (1018 floating-point operations per second) on the TOP500 list. Frontier serves a wide array of scientific domains, from traditional simulation-based workloads to newer AI and Machine Learning workloads. To best serve the NCCS user community, NCCS uses Spack to deploy a comprehensive software stack of scientific software packages, providing straightforward access to these packages through Lmod Environment Modules. Maintaining a large software stack while also including multiple new compiler releases each year is a very time-consuming task. Additionally, it is not straightforward to provide a software stack alongside existing vendor-provided software such as the HPE/Cray Programming Environment (CPE), and existing CPE, Spack, and Lmod integration does not allow for multiple versions of GPU libraries such as AMD’s ROCm to be used. To address these challenges and shortcomings, NCCS has developed the NCCS Software Provisioning tool (NSP)1, a tool for deploying and monitoring software stacks on HPC systems. NSP allows NCCS to quickly and effectively provision software stacks from the ground up using template-driven recipes and configuration files. NSP is successfully deployed on Frontier and several other NCCS clusters, enabling the NCCS software team to quickly deploy software stacks for newly-released compilers, expand current software offerings, better support GPU-based software, and monitor Lmod module usage to identify unused software packages that can be removed from the software stack. In this work, we discuss the shortcomings of the previous CPE, Spack, and Lmod usage at NCCS, provide further details on the implementation and structure of NSP, then discuss the benefits that NSP provides.

Rentschler, Asa [ORNL] (ORCID:0009000597694743)↗
DOE OSTI2023

Boson–Boson Interactions at the LHC

Vector boson scattering is a key production process to probe the electroweak symmetry breaking of the Standard Model and is one of the most important topics of the physics program for the HL-LHC since it involves both self-couplings of vector bosons and their coupling with the Higgs boson. If the Higgs mechanism is not the sole source of electroweak symmetry breaking, the scattering amplitude deviates from the Standard Model prediction at high scattering energy. Moreover, deviations may be detectable even if a New Physics scale is higher than the reach of direct searches. In this review, the most recent experimental measurements of the production cross sections of vector boson pairs in association with two jets in proton–proton collisions at $\sqrt{s}$ = 13 TeV at the LHC are reported, using data sets recorded by the ATLAS and CMS detectors. Applications to searches for New Physics, as well as prospects for measuring the electroweak vector boson scattering processes with larger data samples, are also summarized.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Gyrokinetic simulations of momentum flux parasitic to free-energy transfer

Ion Landau damping interacts with a portion of the E×B drift to cause a non-diffusive outward flux of co-current toroidal angular momentum. Quantitative evaluation of this momentum flux requires nonlinear simulations to determine fL, the fraction of fluctuation free energy that passes through ion Landau damping, in fully developed turbulence. Nonlinear gyrokinetic simulations with the GKW code confirm the presence of the systematic symmetry-breaking momentum flux. For simulations with adiabatic electrons, fL scales inversely with the ion temperature gradient, because only the ion curvature drift can transfer free energy to the electrostatic potential. Although kinetic electrons should in principle relax this restriction, the ion Landau damping measured in collisionless kinetic-electron simulations remained at low levels comparable with ion-curvature-drift transfer, except when magnetic shear was strong. A set of simulations scanning the electron pitch-angle scattering rate showed only a weak variation of fL with the electron collisionality. However, collisional-electron simulations with electron temperature greater than ion temperature unambiguously showed electron-curvature-drift transfer supporting ion Landau damping, leading to a corresponding enhancement of the symmetry-breaking momentum flux.

intrinsic rotation↗
DOE OSTI2024

Sensitivities of the West Greenland Current to Greenland Ice Sheet Meltwater in a Mesoscale Ocean/Sea Ice Model

Abstract Meltwater from the Greenland Ice Sheet can alter the continental shelf/slope circulation and cross-shelf freshwater fluxes and limit deep convection in adjacent basins through surface freshening. We explore the impacts on the West Greenland Current and eastern Labrador Sea with different vertical distributions of the meltwater forcing. In this study, we present the results from global coupled ocean/sea ice simulations, forced with atmospheric reanalysis, that are mesoscale eddy-active (∼2–3-km horizontal spacing) and eddy-permitting (∼6–7-km horizontal spacing) in the study region. We compare the West Greenland Current in mesoscale eddy-active and eddy-permitting without meltwater to highlight the role of small-scale features. The mesoscale eddy-active configuration is then used to assess the change in the eastern Labrador Sea when meltwater is added to the surface or vertically distributed to account for mixing within fjords. In both simulations with meltwater, the West Greenland and West Greenland Coastal Currents are faster than in the simulation with no meltwater; their mean surface speeds are the highest in the vertical distribution case. In the latter case, there is enhanced baroclinic conversion at the shelf break compared to the simulation with no meltwater. When meltwater is vertically distributed, there is an increase in baroclinic conversion at the shelf break associated with increased eddy kinetic energy. In addition, in the eastern Labrador Sea, the salinity is lower and the meltwater volume is greater when meltwater is vertically distributed. Therefore, the West Greenland Current is sensitive to how meltwater is added to the ocean with implications for the freshening of the Labrador Sea. Significance Statement Our goal is to understand how the flux of freshwater across the West Greenland continental slope into the Labrador Sea is modified by meltwater from the Greenland Ice Sheet. We compare the simulations of the ocean that capture key dynamics along the West Greenland continental slope that have no meltwater, meltwater added to the ocean surface, and meltwater distributed vertically to represent the mixing within fjords. When meltwater is added, the currents along the continental slope are faster, with the greatest increase when meltwater is vertically distributed. In that case, there is enhanced freshening of the Labrador Sea because modified density gradients generate more eddies. Proper representation of the vertical structure of meltwater is important for projecting the impact of freshwater on the subpolar North Atlantic.

58 GEOSCIENCES↗
DOE OSTI2024

The Pacific Northwest Heat Wave of 25–30 June 2021: Synoptic/Mesoscale Conditions and Climate Perspective

Abstract An unprecedented heat wave occurred over the Pacific Northwest and southwest Canada on 25–30 June 2021, resulting in all-time temperature records that greatly exceeded previous record maximum temperatures. The impacts were substantial, including several hundred deaths, thousands of hospitalizations, a major wildfire in Lytton, British Columbia, Canada, and severe damage to regional vegetation. Several factors came together to produce this extreme event: a record-breaking midtropospheric ridge over British Columbia in the optimal location, record-breaking midtropospheric temperatures, strong subsidence in the lower atmosphere, low-level easterly flow that produced downslope warming on regional terrain and the removal of cooler marine air, an approaching low-level trough that enhanced downslope flow, the occurrence at a time of maximum insolation, and drier-than-normal soil moisture. It is shown that all-time-record temperatures have not become more frequent and that annual high temperatures only increased at the rate of baseline global warming. Although anthropogenic warming may have contributed as much as 1°C to the event, there is little evidence of further amplification from increasing greenhouse gases. Weather forecasts were excellent for this event, with highly accurate predictions of the extreme temperatures. Significance Statement This paper describes the atmospheric evolution that produced an extreme heat wave over the Pacific Northwest during June 2021 and puts this event into historical perspective.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Experimental and theoretical insights into the effects of pH on catalysis of bond-cleavage by the lignin peroxidase isozyme H8 from Phanerochaete chrysosporium

Abstract Background Lignin peroxidases catalyze a variety of reactions, resulting in cleavage of both β-O-4′ ether bonds and C–C bonds in lignin, both of which are essential for depolymerizing lignin into fragments amendable to biological or chemical upgrading to valuable products. Studies of the specificity of lignin peroxidases to catalyze these various reactions and the role reaction conditions such as pH play have been limited by the lack of assays that allow quantification of specific bond-breaking events. The subsequent theoretical understanding of the underlying mechanisms by which pH modulates the activity of lignin peroxidases remains nascent. Here, we report on combined experimental and theoretical studies of the effect of pH on the enzyme-catalyzed cleavage of β-O-4′ ether bonds and of C–C bonds by a lignin peroxidase isozyme H8 from Phanerochaete chrysosporium and an acid stabilized variant of the same enzyme. Results Using a nanostructure initiator mass spectrometry assay that provides quantification of bond breaking in a phenolic model lignin dimer we found that catalysis of degradation of the dimer to products by an acid-stabilized variant of lignin peroxidase isozyme H8 increased from 38.4% at pH 5 to 92.5% at pH 2.6. At pH 2.6, the observed product distribution resulted from 65.5% β-O-4′ ether bond cleavage, 27.0% C α -C 1 carbon bond cleavage, and 3.6% C α -oxidation as by-product. Using ab initio molecular dynamic simulations and climbing-image Nudge Elastic Band based transition state searches, we suggest the effect of lower pH is via protonation of aliphatic hydroxyl groups under which extremely acidic conditions resulted in lower energetic barriers for bond-cleavages, particularly β-O-4′ bonds. Conclusion These coupled experimental results and theoretical explanations suggest pH is a key driving force for selective and efficient lignin peroxidase isozyme H8 catalyzed depolymerization of the phenolic lignin dimer and further suggest that engineering of lignin peroxidase isozyme H8 and other enzymes involved in lignin depolymerization should include targeting stability at low pH.

09 BIOMASS FUELS↗
DOE OSTI2023

Visible-telecom tunable dual-band optical isolator based on dynamic modulation in thin-film lithium niobate

Optical isolators are an essential component of photonic systems. Current integrated optical isolators have limited bandwidths due to stringent phase-matching conditions, resonant structures, or material absorption. Here, we demonstrate a wideband integrated optical isolator in thin-film lithium niobate photonics. We use dynamic standing-wave modulation in a tandem configuration to break Lorentz reciprocity and achieve isolation. We measure an isolation ratio of 15 dB and insertion loss below 0.5 dB for a continuous wave laser input at 1550 nm. In addition, we experimentally show that this isolator can simultaneously operate at visible and telecom wavelengths with comparable performance. Isolation bandwidths up to ∼100 nm can be achieved simultaneously at both visible and telecom wavelengths, limited only by the modulation bandwidth. Our device’s dual-band isolation, high flexibility, and real-time tunability can enable novel non-reciprocal functionality on integrated photonic platforms.

Shah, Manav↗
DOE OSTI2026

Surrogate model for third-integer resonance extraction at the Fermilab Delivery Ring

We present an ongoing work in which a surrogate model is being developed to reproduce the response dynamics of the third-integer resonant extraction process in the Delivery Ring (DR) at Fermilab. This is in pursuit of smoothly extracting circulating beam to the Mu2e Experiment’s production target, whereby the goal is to extract a uniform slice of the circulating 1e12 protons in the DR over 25,000 turns (43 ms). The DR contains 3 harmonic sextupoles that excite a third-integer resonance and three fast, tune-ramping quadrupole magnets that drive the horizontal tune towards the 29/3 resonance. In our initial work, the surrogate model trains on a semi-analytical simulation provided in the same format as live data. Using Reinforcement Learning (and other potential ML methods), the trained surrogate acts as the “environment” in which a simple ML control agent could learn to dynamically adjust the quadrupole ramp at 430 break points within the 43 microsecond spill window. The controller will be hosted on a dedicated Arria 10 FPGA. In this work, we report the accuracy and fidelity of the surrogate model in comparison to the response dynamics of the physics simulator.

Narayanan, Aakaash [Fermilab]↗
DOE OSTI2022

Effective field theory of fluctuating wall in open systems: from a kink in Josephson junction to general domain wall

We investigate macroscopic behaviors of fluctuating domain walls in nonequilibrium open systems with the help of the effective field theory based on symmetry. Since the domain wall in open systems breaks the translational symmetry, there appears a gapless excitation identified as the Nambu-Goldstone (NG) mode, which shows the non-propagating diffusive behavior in contrast to those in closed systems. After demonstrating the presence of the diffusive NG mode in the (2+1)-dimensional dissipative Josephson junction, we provide a symmetry-based general analysis for open systems breaking the one-dimensional translational symmetry. A general effective Lagrangian is constructed based on the Schwinger-Keldysh formalism, which supports the presence of the gapless diffusion mode in the fluctuation spectrum in the thin wall regime. Besides, we also identify a term peculiar to the open system, which possibly leads to the instability in the thick-wall regime or the nonlinear Kardar-Parisi-Zhang coupling in the thin-wall regime although it is absent in the Josephson junction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Hamiltonian structure of 2D fluid dynamics with broken parity

Isotropic fluids in two spatial dimensions can break parity symmetry and sustain transverse stresses which do not lead to dissipation. Corresponding transport coefficients include odd viscosity, odd torque, and odd pressure. We consider an isotropic Galilean invariant fluid dynamics in the adiabatic regime with momentum and particle density conservation. We find conditions on transport coefficients that correspond to dissipationless and separately to Hamiltonian fluid dynamics. The restriction on the transport coefficients will help identify what kind of hydrodynamics can be obtained by coarse-graining a microscopic Hamiltonian system. Interestingly, not all parity-breaking transport coefficients lead to energy conservation and, generally, the fluid dynamics is energy conserving but not Hamiltonian. We show how this dynamics can be realized by imposing a nonholonomic constraint on the Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Spontaneously broken (-1)-form U(1) symmetries

Spontaneous breaking of symmetries leads to universal phenomena. We extend this notion to(-1) ( − 1 ) -form U(1) symmetries. The spontaneous breaking is diagnosed by a dependence of the vacuum energy on a constant background field\theta θ , which can be probed by the topological susceptibility. This leads to a reinterpretation of the Strong CP problem as arising from a spontaneously broken instantonic symmetry in QCD. We discuss how known solutions to the problem are unified in this framework and explore some, so far unsuccessful, attempts to find new solutions.

Physics↗
DOE OSTI2025

Spectral anomalies and broken symmetries in maximally chaotic quantum maps

Spectral statistics such as the level spacing statistics and spectral form factor (SFF) are widely expected to accurately identify “ergodicity,” including the presence of underlying macroscopic symmetries, in generic quantum systems ranging from quantized chaotic maps to interacting many-body systems. By studying various quantizations of maximally chaotic maps that break a discrete classical symmetry upon quantization, we demonstrate that this approach can be misleading and fail to detect macroscopic symmetries. Notably, the same classical map can exhibit signatures of different random matrix symmetry classes in short-range spectral statistics depending on the quantization. While the long-range spectral statistics encoded in the early time ramp of the SFF are more robust and correctly identify macroscopic symmetries in several common quantizations, we also demonstrate analytically and numerically that the presence of Berry-like phases in the quantization leads to spectral anomalies, which break this correspondence. Finally, we provide numerical evidence that long-range spectral rigidity remains directly correlated with ergodicity in the quantum dynamical sense of visiting a complete orthonormal basis.

Shou, Laura [Univ. of Maryland, College Park, MD (↗
DOE OSTI2020

Dimer description of the SU(4) antiferromagnet on the triangular lattice

In systems with many local degrees of freedom, high-symmetry points in the phase diagram can provide an important starting point for the investigation of their properties throughout the phase diagram. In systems with both spin and orbital (or valley) degrees of freedom such a starting point gives rise to SU(4)-symmetric models. Here we consider SU(4)-symmetric "spin" models, corresponding to Mott phases at half-filling, i.e. the six-dimensional representation of SU(4). This may be relevant to twisted multilayer graphene. In particular, we study the SU(4) antiferromagnetic "Heisenberg" model on the triangular lattice, both in the classical limit and in the quantum regime. Carrying out a numerical study using the density matrix renormalization group (DMRG), we argue that the ground state is non-magnetic. We then derive a dimer expansion of the SU(4) spin model. An exact diagonalization (ED) study of the effective dimer model suggests that the ground state breaks translation invariance, forming a valence bond solid (VBS) with a 12-site unit cell. Finally, we consider the effect of SU(4)-symmetry breaking interactions due to Hund's coupling, and argue for a possible phase transition between a VBS and a magnetically ordered state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Multipartite edge modes and tensor networks

Holographic tensor networks model AdS/CFT, but so far they have been limited by involving only systems that are very different from gravity. Unfortunately, we cannot straightforwardly discretize gravity to incorporate it, because that would break diffeomorphism invariance. In this note, we explore a resolution. In low dimensions gravity can be written as a topological gauge theory, which can be discretized without breaking gauge-invariance. However, new problems arise. Foremost, we now need a qualitatively new kind of “area operator,” which has no relation to the number of links along the cut and is instead topological. Secondly, the inclusion of matter becomes trickier. We successfully construct a tensor network both including matter and with this new type of area. Notably, while this area is still related to the entanglement in “edge mode” degrees of freedom, the edge modes are no longer bipartite entangled pairs. Instead they are highly multipartite. Along the way, we calculate the entropy of novel subalgebras in a particular topological gauge theory. We also show that the multipartite nature of the edge modes gives rise to non-commuting area operators, a property that other tensor networks do not exhibit.

Akers, Chris (ORCID:0000000227929827)↗
DOE OSTI2020

Collaborative Research: Polymer Macrocycles: A novel topology to control dynamics of rubbery materials

Understanding the dynamics of polymers of different topologies is an important field of study and one of the most important unanswered questions in this field is "how do circular polymers move," particularly in the melt state. New information suggests that molecular topology, specifically circular rings, impacts the response of materials in nanometer- scale confinement. The work performed here tackles these subjects through a collaboration in which specialists in polymer synthesis, polymer rheology and scattering methods, and in the physics of nanoconfinement work together to investigate the thermophysical behavior of circular macromolecules. The project goals are to use a novel synthesis method of "green" oxidative polymerization to produce high purity macrocycles and to investigate their linear viscoelastic behavior in order to fully characterize the dynamics of circular macromolecules to sizes that correspond to linear molecule entanglement densities higher than previously obtainable with synthetic polymers. Chemical chain end characterization and critical edge fractionation coupled with direct visualization of the prepared polymers through the use of polymer amplification methods are proposed in order to quantify the numbers of circular and linear molecules in each sample. The study of the linear viscoelastic response of blends of linear and circular molecules is also to be undertaken in the project. Nonlinear viscoelastic measurements, including extensional viscosity, are to be made. Strong differences in behavior between linear chains and circular ones also provides an important opportunity for new technology to break the "magic triangle" for tires: it is believed that improving one of the three key attributes - traction, wear, rolling resistance - necessarily sacrifices at least one of the others. Rubber made from cyclic polymers has the potential to break out of this triangle by reducing the so-called Payne effect in reinforced rubbers because circular macromolecules are less sensitive to nanoconfinement than their linear counterparts. The work has as one objective to characterize the impact of nanoconfinement on the behavior of large circular macromolecules. In addition, the dynamics of carbon black filled circular macromolecules are to be studied to test the hypothesis that the resulting rubbery materials will exhibit a reduced Payne effect.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

RELAP5-3D Modeling of High Temperature Test Facility (HTTF) Test PG-26

The High Temperature Test Facility (HTTF) at Oregon State University (OSU) is a scaled integral effects experiment designed to investigate transient behavior in high-temperature gas-cooled nuclear reactors with prismatic fuel and reflector blocks. Several tests have been completed, and more are still planned to at the HTTF, including depressurized conduction cooldown (DCC) and pressurized conduction cooldown (PCC) transients. This report analyses test PG-26, a progression of the Double Ended Inlet-Outlet Crossover Duct Break transient that is referred to as a DCC. PG-26 has been performed at the HTTF between May 30 and June 30, 2019. Core initial conditions (i.e., before the DCC started) have been met using low power (<100 kW) and two of ten available electric heaters. The DCC transient was initiated during the 50 th hour of the test. The break valves were opened, and hot helium from the core and cold helium from the reactor cavity simulation tank (RCST) started mixing. The gases flowed in a countercurrent fashion, where the top half of the hot duct contained hot helium that flowed in one direction and cold helium that flowed in the other direction in the bottom half of the duct. After the pressure and density reached equilibrium, the event entered a diffusion mode. The onset of a reverse natural circulation was not observed during the DCC period of the test. Version 4.4.2ie of the RELAP5-3D computer code has been used to model the HTTF PG-26 test, and results have been compared to available high-quality measured data. The model used in this study is the quality-controlled HTTF RELAP5-3D model (HTTF base 2018-04-19 QA), originally developed by P. Bayless. The report includes RELAP5-3D results of the “base calculations” as well as some sensitivities to important uncertain model inputs, such as primary helium mass flow rate, core ceramic thermal properties, as well as heat evacuation and loop friction models. Using the base RELAP5-3D model predicts a countercurrent helium flow in the hot duct observed at the beginning of the DCC, but instead of going into a molecular diffusion mode, the model predicts the onset of natural convection. Increasing friction in the core and hot duct prevents the natural convection from happening in some of the simulations. Although some temperatures are well predicted (and even overpredicted), the general tendency is to underpredict the ceramic and helium temperatures and heat removal rates during the DCC, resulting in many of the assessment findings being in minimal or insufficient agreement with the data. It is worth noting that the described discrepancies between measured data and RELAP5-3D predictions are not RELAP5-3D code limitations. More so, they reflect limitations in boundary condition and thermal property knowledge. While the RELAP5-3D calculations of the test provide some insights into what happens during the transient, and point to missing or potentially uncertain data to which the experimenters can direct their attention, the principal conclusion is that the PG-26 test data are insufficient for a system code assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Brief Overview of the ASD Integrated Test Stand, Activities and Hazards

The ITS venue provides the first opportunity to fully assemble and test the performance of the injector; integrate, assemble and test four modules; measure the severity of the Beam Break-Up instability and perform the first set of beam measurements. Figure 1 shows a high level configuration of the ITS without the system of overhead cable management trays. The final configuration will integrate the injector, 4 modules (12 accelerator cells), 264 SSPP Line Replaceable Units (LRUs), global controls, data acquisition, and a subset of the downstream transport, Table 1. This was chosen because it provides the minimum accelerator cells required to measure the Beam Break-Up (BBU) instability and perform measurements required to validate the ASD beam transport computer models, which are priority measurements for commissioning.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Los Alamos National Laboratory Floodplain Assessment for Fire Risk Mitigations at the Lower Slobbovia Testing Site in (TA-36)

The National Nuclear Security Administration (NNSA), a semi-autonomous agency within the U.S. Department of Energy (DOE), is proposing to take fire pre-suppression actions at Los Alamos National Laboratory (LANL) Technical Area (TA) 36. Constructing a fire break and a fuel break surrounding the Lower Slobbovia explosives testing site in addition to the current vegetation mowing practices would establish a safety perimeter to help prevent fires from spreading away from the firing point. NNSA has prepared this floodplain assessment in accordance with 10 Code of Federal Regulations (CFR) Part 1022 Compliance with Floodplain and Wetland Environmental Review Requirements (10 CFR 1022), which was promulgated to implement DOE requirements under Executive Order 11988 Floodplain Management (EO 1977). A floodplain is defined in 10 CFR 1022 as “the lowlands adjoining inland and coastal waters and relatively flat areas and flood prone areas of offshore islands,” and a base floodplain as “the 100-year floodplain, that is, a floodplain with a 1.0 percent chance of flooding in any given year (CFR 2003).” This floodplain assessment evaluates potential impacts to floodplain values and functions from implementation of the proposed action, identifies alternatives to the Proposed Action, and allows for meaningful public comment.

54 ENVIRONMENTAL SCIENCES↗