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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Composable optimization and control toolkit for scientific applications

Applications of Artificial Intelligence (AI) and Machine Learning (ML) can improve the computational efficiency and scientific research output. In order to improve interoperability and reuse of AI/ML software, a composable approach is required. This talk presents a composable approach for scientific workflow development that allows seamless integration of various modules developed by independent researchers. These practices will reduce redundant software development by allowing re-use of workflow modules across projects, teams, departments and facilities. We will present three use cases that follow the composable approach namely, Scientific Optimization and Control Toolkit (SOCT), SciDAC QuantOm workflow, and JLab Nuclear Physics experimental workflows. This talk will dive deeper into SOCT and present the details of the composable code development for optimization and control algorithms using reinforcement learning.

Rajput, Kishansingh↗
DOE OSTI2020

Consequence Analysis of Residual Water in a Storage Canister - 20484

Recent observations from projects sponsored under the DOE-Nuclear Energy Spent Fuel and Waste Disposition campaign show that residual free water, well above the 0.4 gm-moles that correspond to a 3 torr rebound pressure after a 30-minute hold following prototypic drying, may remain within SNF canisters used for long-term dry storage. Specifically, experimental observations in an Integrated Research Project showed subzero temperatures and a local pocket of frozen water in a mockup fuel assembly subjected to an industry practiced drying process. In gas sampling and analysis from the High Burnup (HBU) Demonstration project, using a fully loaded and dried SNF canister, indicated presence of 100 g of residual water had remained in the canister. The effects of residual water in terms of potential adverse impacts on the condition of the SNF and the canister internals during long-term dry storage has been rigorously evaluated to address inadvertent residual water contents. The impact of residual water on the fuel and canister internals, with a focus on the oxidation of the cladding and of postulated exposed (breached-clad) fuel, were evaluated using an integrated set of time-dependent environmental conditions with semi-empirical materials oxidation models. An 'integration model,' with coupled sub-models, developed and previously used by the Center for Nuclear Waste Regulatory Analysis (CNWRA), was applied and expanded with improved sub-models for water radiolysis, and for cladding and fuel oxidations. Cladding oxidation models for various alloys were developed using the rate constants for various cladding alloys in the dry storage temperature range. A burnup-dependent fuel oxidation model was developed; it accounted for inhibition effect of fission products on fuel oxidation rates. The potential for extension of the initial breach flaw (1 mm hole) was evaluated by two separate mechanics criteria. In the first case, a critical cladding strain criterion was used. In the second case, a critical stress intensity was used to evaluate stability of a planar axial flaw postulate. A failure condition exists when a sufficient amount of fuel oxidation (at the postulated breached-clad location) causes fuel pellet swelling to load the cladding to meet a mechanics criterion for flaw extension. The integration model's results provide the following insights. The radiolysis-generated oxygen is consumed with a partitioning between the cladding and the fuel. The extent of cladding oxidation is no more than 2 μm additional consumption of the cladding metal even with 10 moles of residual water, indicating that changes in cladding conditions due to water are expected to be negligible. The conditions for cladding failure (breach opening size extension) directly correlates with the extent of fuel oxidation. Fuel oxidation significant to extend the breach could occur even with 5.5 moles of residual water. The results indicate that fuel oxidation vis-a-vis cladding oxidation is more likely under a higher radiation field, i.e., when radiolytic decomposition of the residual water occurs in few years compared to several decades, and that the conditions to cause failure are increased with fuel and cladding temperatures approaching the peak storage temperature limit of 400 deg. C. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

i-SPin: an integrator for multicomponent Schrödinger-Poisson systems with self-interactions

Abstract We provide an algorithm and a publicly available code to numerically evolve multicomponent Schrödinger-Poisson (SP) systems with a SO( n ) symmetry, including attractive or repulsive self-interactions in addition to gravity. Focusing on the case where the SP system represents the non-relativistic limit of a massive vector field, non-gravitational self-interactions (in particular spin-spin interactions) introduce complexities related to mass and spin conservation which are not present in purely gravitational systems. We address them with an analytical solution for the `kick' step in the algorithm, where we are able to decouple the multicomponent system completely. Equipped with this analytical solution, the full field evolution is second order accurate, preserves spin and mass to machine precision, and is reversible. Our algorithm allows for an expanding universe relevant for cosmology, and the inclusion of external potentials relevant for laboratory settings.

Astronomy & Astrophysics↗
DOE OSTI2020

Shear strength and permeability of the cement-casing interface

Here, the shear strength and hydraulic permeability of the interface between well cement and casing was investigated using a triaxial direct shear apparatus. For the first time, these experiments provide measurements under controlled stress conditions with fluid flow measurements along the interface. The low cohesion (1.1 ± 1.1 MPa) and the high friction angle (43.4 ± 2.0°) indicates that the shear strength of the interface is provided by friction. This implies that the state of stress of the cement is critical to well integrity. The hydraulic aperture of the undamaged cement-steel samples was 6.8 ± 1.0 microns. Shear damage to the interface caused a decrease (-20 %) in hydraulic aperture for samples aged up to 1 month, and an increase (+300 %) for samples cured for two years. We performed numerical simulations to estimate the leakage potential from a carbon storage operation. This model predicts negligible leakage amounts (47 tonnes) in a shear-damaged well for the modeled injection of ~1.26 million tonnes of CO 2 . Thus, our measurements indicate that the cement-casing interface is not a significant leakage pathway in its intact or damaged state, and that shear-driven failure scenarios for this interface are not a significant risk to CO 2 storage security.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Bottomonium suppression and elliptic flow using Heavy Quarkonium Quantum Dynamics

We introduce a framework called Heavy Quarkonium Quantum Dynamics (HQQD) which can be used to compute the dynamical suppression of heavy quarkonia propagating in the quark-gluon plasma using real-time in-medium quantum evolution. Using HQQD we compute large sets of real-time solutions to the Schrödinger equation using a realistic in-medium complex-valued potential. We sample 2 million quarkonia wave packet trajectories and evolve them through the QGP using HQQD to obtain their survival probabilities. The computation is performed using three different HQQD model parameter sets in order to estimate our systematic uncertainty. After taking into account final state feed down we compare our results to existing experimental data for the suppression and elliptic flow of bottomonium states and find that HQQD predictions are good agreement with available data for R AA as a function of N part and p T collected at \( \sqrt{s_{\mathrm{NN}}} \) = 5 . 02 TeV. In the case of v 2 for the various states, we find that the path-length dependence of ϒ(1 s ) suppression results in quite small v 2 for ϒ(1 s ). Our prediction for the integrated elliptic flow for ϒ(1 s ) in the 10 – 90% centrality class, which now includes an estimate of the systematic error, is v 2 [ϒ(1 s )] = 0 . 003 ± 0 . 0007 ± \( {}_{0.0013}^{0.0006} \) . We also find that, due to their increased suppression, excited bottomonium states have a larger elliptic flow. Based on this observation we make predictions for v 2 [ϒ(2 s )] and v 2 [ϒ(3 s )] as a function of centrality and transverse momentum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

New heavenly double copies

The double copy relates scattering amplitudes and classical solutions in Yang-Mills theory, gravity, and related field theories. Previous work has shown that this has an explicit realisation in self-dual YM theory, where the equation of motion can be written in a form that maps directly to Plebański’s heavenly equation for self-dual gravity. The self-dual YM equation involves an area-preserving diffeomorphism algebra, two copies of which appear in the heavenly equation. In this paper, we show that this construction is a special case of a wider family of heavenly-type examples, by (i) performing Moyal deformations, and (ii) replacing the area-preserving diffeomorphisms with a less restricted algebra. As a result, we obtain a double-copy interpretation for hyper-Hermitian manifolds, extending the previously known hyper-Kähler case. We also introduce a double-Moyal deformation of the heavenly equation. The examples where the construction of Lax pairs is possible are manifestly consistent with Ward’s conjecture, and suggest that the classical integrability of the gravity-type theory may be guaranteed in general by the integrability of at least one of two gauge-theory-type single copies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The phase of the gravitational path integral

The gravitational path integral on S 2 × S 2 can be interpreted either as evaluating a contribution to the norm of the Hartle-Hawking wavefunction conditional on spatial S 1 × S 2 topology, or the pair creation rate of black holes in de Sitter. Both interpretations are distinguished at the quantum level. The former requires the path integral to be real and the latter to be imaginary. We develop a formalism to efficiently compute the phase of the gravitational path integral on Einstein spaces. We apply it to a broad class of spacetimes and in particular S 2 × S D−2 , finding it to be real and positive. We generalize some of the analysis to cases with charge and rotation.

AdS-CFT correspondence↗
DOE OSTI2022

Implementing multi-settlement decentralized electricity market design for transactive communities with imperfect communication

Recent advances in information and communication technologies and smart metering, provides strategic opportunities for ``prosumers" to reform their conventional energy practices towards more consumer-centric economies. From an operational perspective, managing power distribution networks is becoming more difficult with such active grid-edge systems providing limited to no visibility or control. Transactive Energy (TE) has been emerging as a key enabler towards effectively and efficiently integrating prosumers into competitive electricity markets. This work presents a transactive implementation of community-centric markets. A co-simulation framework is developed for evaluating the proposed market structure with high-fidelity models. Case studies on the IEEE-123 node test system demonstrate that community-centric transactive markets can enable communities of prosumers to operate collaboratively as grid-edge systems. The potential benefits of implementing community-centric TE systems are also illustrated.

Mukherjee, Monish↗
DOE OSTI2021

Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems

Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. In the current work, we carefully examined the possible structures for pure Cr and reviewed the history back from how Kaufman originally determined the Gibbs energy of FCC-Cr in the 1970s. The reliability of Cr lattice stability derived by the CALPHAD and ab initio approaches was systematically discussed. It is concluded that the Cr lattice stability based on the CALPHAD approach has large uncertainty. Meanwhile, we cannot claim that the ab initio H FCC-Cr is error-free as FCC-Cr is an unstable phase under ambient conditions. The present work shows that the ab initio HFCC-Cr can be a viable scientific approach. As both approaches have their limitations, the present work propose to integrate the ab initio results into the CALPHAD platform for the development of the next generation CALPHAD database. As a result, the Fe-Cr and Ni-Cr binary systems were chosen as two case studies demonstrating the capability to adopt the ab initio Cr lattice stability directly into the current CALPHAD database framework.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic risk assessment for geologic CO 2 sequestration

At a geologic CO 2 sequestration (GCS) site, geologic uncertainty usually leads to large uncertainty in the predictions of properties that influence metrics for leakage risk assessment, such as CO 2 saturations and pressures in potentially leaky wellbores, CO 2 /brine leakage rates, and leakage consequences such as changes in drinking water quality in groundwater aquifers. The large uncertainty in these risk-related system properties and risk metrics can lead to over-conservative risk management decisions to ensure safe operations of GCS sites. The objective of this work is to develop a novel approach based on dynamic risk assessment to effectively reduce the uncertainty in the predicted risk-related system properties and risk metrics. We demonstrate our framework for dynamic risk assessment on two case studies: a 3D synthetic example and a synthetic field example based on the Rock Springs Uplift (RSU) storage site in Wyoming, USA. Results show that the U.S. National Risk Assessment Partnership’s Open Source Integrated Assessment Model (NRAP-Open-IAM) coupled with a conformance evaluation can be used to effectively quantify and reduce the uncertainty in the predictions of risk-related system properties and risk metrics in GCS.

58 GEOSCIENCES↗
DOE OSTI2025

Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface

Directly visualizing chemical trajectories offers insights into catalysis, gas-phase reactions and photoinduced dynamics. Tracking the transformation of chemical species is best achieved by coupling theory and experiment. Here we developed Digital Twin for Chemical Science (DTCS) v.01, which integrates theory, experiment and their bidirectional feedback loops into a unified platform for chemical characterization. DTCS addresses a core question: given a set of experimental conditions, what is the expected outcome and why? It consists of a forward solver that takes a chemical reaction network and predicts spectra under experimental conditions, and an inverse solver that infers kinetics from measured spectra. We applied DTCS to ambient-pressure X-ray photoelectron spectroscopy measurements of the Ag–H2O interface as an example. This approach enables real-time knowledge extraction and guides experiments until a stopping condition is met based on accuracy and degeneracy. As a step toward autonomous chemical characterization, DTCS provides mechanistic knowledge in a verified, standardized manner.

Chemistry↗
DOE OSTI2023

On the Cauchy problem for Boltzmann equation modeling a polyatomic gas

In the present article, we consider the Boltzmann equation that models a polyatomic gas by introducing one additional continuous variable, referred to as microscopic internal energy. We establish existence and uniqueness theory in the space homogeneous setting for the full non-linear case, under an extended Grad-type assumption on transition probability rates, which comprises hard potentials for both the relative speed and internal energy with the rate in the interval 0,2, multiplied by an integrable angular part and integrable partition functions. The Cauchy problem is resolved by means of an abstract ordinary differential equation (ODE) theory in Banach spaces for the initial data with finite and strictly positive gas mass and energy, finite momentum, and additionally finite K* polynomial moment, with K* depending on the rate of the transition probability and the structure of a polyatomic molecule or its internal degrees of freedom. Moreover, we prove that polynomially and exponentially weighted Banach space norms associated with the solution are both generated and propagated uniformly in time.

Physics↗
DOE OSTI2025

Development and performance of high-temperature superconducting CORC ® cables with CFD REBCO tapes

Abstract Increasing the normal zone propagation velocity (NZPV) in superconducting cables based on rare earth barium copper oxide (REBCO) tapes is expected to cause a paradigm shift by enabling the development of faster and more reliable quench detection systems to mitigate the development of destructive hot spots. Furthermore, a higher NZPV is beneficial in terms of fault current limitation capabilities by accelerating the homogenization of the quench in superconducting power devices. One way envisioned to increase the NZPV of cables based on REBCO tapes is the current flow diverter (CFD) concept. A Conductor on Round Core (CORC ® ) cable made with CFD REBCO tapes, called CFD CORC ® cable, and a CORC ® cable made with regular REBCO tapes, were fabricated and tested. The critical current of the CFD and regular CORC ® cables were obtained at temperatures ranging from 67 to 77 K in self-field. Measurements showed that the NZPV was increased by a factor of 4–4.5 in the case of the CFD CORC ® cable. Furthermore, the results suggest that the NZPV depends only on the applied current, similar to what has been observed previously on single REBCO tapes. These results demonstrate the successful integration of CFD REBCO tapes in CORC ® cables, without compromising their superconducting properties or their enhanced NZPV. The possibility of enhancing the NZPV of REBCO-based cables could facilitate quench detection, which remains an important issue in HTS magnet applications. This advancement also holds promise for the fault current limitation functionality of CORC ® cables.

Ben Saâd, Haïfa (ORCID:0000000216205364)↗
DOE OSTI2022

Neural conditional reweighting

There is a growing use of neural network classifiers as unbinned, high-dimensional (and variable-dimensional) reweighting functions. To date, the focus has been on marginal reweighting, where a subset of features are used for reweighting while all other features are integrated over. There are some situations, though, where it is preferable to condition on auxiliary features instead of marginalizing over them. Here, we introduce neural conditional reweighting, which extends neural marginal reweighting to the conditional case. This approach is particularly relevant in high-energy physics experiments for reweighting detector effects conditioned on particle-level truth information. Furthermore we leverage a custom loss function that not only allows us to achieve neural conditional reweighting through a single training procedure, but also yields sensible interpolation even in the presence of phase space holes. As a specific example, we apply neural conditional reweighting to the energy response of high-energy jets, which could be used to improve the modeling of physics objects in parametrized fast simulation packages.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Transactive Implementation of Decentralized Electricity Market for Grid-Edge Systems

The electricity landscape is evolving towards more decentralized approaches due to the proliferation of distributed energy resources and the participation of increasingly smart consumers and producers (prosumers). Recent advances in information and communication technologies and smart metering, provides strategic opportunities for “prosumers” to reform their conventional energy practices towards more consumer-centric economies. From an operational perspective, managing power distribution networks is becoming more difficult with such active grid-edge systems providing limited to no visibility or control. Transactive Energy (TE) has been emerging as a key enabler towards effectively and efficiently integrating prosumers into competitive electricity markets. This work presents a transactive implementation of community-centric markets. A co-simulation framework is developed for evaluating the proposed market structure with high-fidelity models. Case studies on the IEEE-123 node test system demonstrate that community-centric transactive markets can enable communities of prosumers to operate collaboratively as grid-edge systems. The potential benefits of implementing community-centric TE systems are also illustrated.

transactive, microgrids, centralized market operat↗
DOE OSTI2022

Automatic Generation of High-Performance Convolution Kernels on ARM CPUs for Deep Learning

In this work, we present FastConv, a template-based code auto-generation open source library that can automatically generate high-performance deep learning convolution kernels of arbitrary matrices/tensors shapes. FastConv is based on the Winograd algorithm, which is reportedly the highest performing algorithm for the time-consuming convolution layers of convolutional neural networks. ARM CPUs cover a wide range designs and specifications, from embedded devices to HPC-grade CPUs. The leads to the dilemma of how to consistently optimize Winograd-based convolution solvers for convolution layers of different shapes. FastConv addresses this problem by using templates to auto-generate multiple shapes of tuned kernels variants suitable for skinny tall matrices. As a performance portable library, FastConv transparently searches for the best combination of kernel shapes, cache tiles, scheduling of loop orders, packing strategies, access patterns, and online/offline computations. Auto-tuning is used to search the parameter configuration space for the best performance for a given target architecture and problem size. The experiments with layer-wise evaluation on the VGG--16 model confirms a 1.25x performance gains is got by tuning the Winograd library. Integrated comparison results shows 1.02x to 1.40x, 1.14x to 2.17x, and 1.22x and 2.48x speedup is achieved over NNPACK, Arm NN, and FeatherCNN on the Kunpeng 920 beside few cases. Furthermore, problem size performance portability experiments with various convolution shapes shows that FastConv achieves 1.2x to 1.7x speedup and 2x to 22x speedup over NNPACK and ARM NN inference engine using Winograd on Kunpeng 920 . CPU performance portability evaluation on the VGG--16 show an average speedup over NNPACK of 1.42x, 1.21x, 1.26x, 1.37x, 2.26x, and 11.02x is observed on Kunpeng 920, Snapdragon 835, 855, 888, Apple M1, and AWS Graviton2, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Transverse Beam Emittance Measurement by Undulator Radiation Power Noise

Generally, turn-to-turn power fluctuations of incoherent spontaneous synchrotron radiation in a storage ring depend on the 6D phase-space distribution of the electron bunch. In some cases, if only one parameter of the distribution is unknown, this parameter can be determined from the measured magnitude of these power fluctuations. In this contribution, we report the results of our experiment at the Integrable Optics Test Accelerator (IOTA) storage ring, where we carried out an absolute measurement (no free parameters or calibration) of a small vertical emittance (5–15 nm rms) of a flat beam by this new method, under conditions, when the small vertical emittance is unresolvable by a conventional synchrotron light beam size monitor.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

The Cost of Floating Offshore Wind Energy in California Between 2019 and 2032

California’s energy planning is centered around meeting the emissions reduction and renewable energy requirements of Senate Bill 350 by 2030. However, state power system planning is expected to eventually address California’s requirement to achieve 100% of total retail electricity sales from renewable energy and zero-carbon resources by 2045, as mandated by Senate Bill 100. To comply with these directives, California needs to investigate the further development of energy efficiency, storage, and a diverse range of renewable energy, zero-carbon emission, and transmission resources, including offshore wind. Wind resources off the coast of California have the potential to generate a significant portion of the state’s electric energy as it moves toward a zero-carbon economy and can help diversify its energy mix. Floating offshore wind technology, which is suitable for the deep waters along the California coast, is currently in a precommercial phase, with approximately 84 megawatts (MW) installed worldwide at the end of 2019. Globally there are over 7,000 MW in planning and permitting phases of development, with the first commercial-scale projects expected to be operational in 2024. This study provides site-specific cost and performance data for floating offshore wind to inform California’s long-term energy planning. The identification of new resources to meet California’s policy goals at least cost is part of the Integrated Resource Planning (IRP) process, which is coordinated by the California Public Utilities Commission (CPUC). In 2019–2020 IRP modeling, offshore wind was included for the first time as a candidate resource in some sensitivity cases (CPUC 2019). The data and information presented in this report can be used to update offshore wind inputs in future IRP cycles. The authors conducted a geospatial cost analysis over portions of the offshore wind resource area of California. The analyzed spatial domain includes sites with a mean wind speed of at least 7 meters per second and water depths between 40 meters (m) and 1,300 m. Costs and energy production vary across this analysis domain. We calculated these parameters on a grid layout with over 750 sites, with each site representing a 1,000-MW commercial offshore wind power plant. Levelized cost of energy (LCOE) was calculated at each site over the analysis domain. The resulting variation in LCOE across the analysis domain is illustrated through heat maps in this report. Five study areas were selected within the analysis domain where more detailed cost analysis was conducted and cost parameters, such as annual energy production, capital cost expenditures (CapEx), operational cost expenditures (OpEx), and net capacity factors are reported. These five study areas include Morro Bay, Diablo Canyon, Humboldt, Cape Mendocino and Del Norte.

17 WIND ENERGY↗