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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

dRep: a tool for fast and accurate genomic comparisons that enables improved genome recovery from metagenomes through de-replication

The number of microbial genomes sequenced each year is expanding rapidly, in part due to genome-resolved metagenomic studies that routinely recover hundreds of draft-quality genomes. Rapid algorithms have been developed to comprehensively compare large genome sets, but they are not accurate with draft-quality genomes. We present dRep, a program that reduces the computational time for pairwise genome comparisons by sequentially applying a fast, inaccurate estimation of genome distance, and a slow, accurate measure of average nucleotide identity. dRep achieves a 28 × increase in speed with perfect recall and precision when benchmarked against previously developed algorithms. We demonstrate the use of dRep for genome recovery from time-series datasets. Each metagenome was assembled separately, and dRep was used to identify groups of essentially identical genomes and select the best genome from each replicate set. Finally, this resulted in recovery of significantly more and higher-quality genomes compared to the set recovered using co-assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Optimization Framework to Assess the Demand Response Capacity of a Water Distribution System

As large electricity consumers, water distribution system (WDS) pumping stations have the potential to become meaningful participants in demand response (DR) programs. The authors propose an optimization framework for assessing the DR capacity of a WDS and identifying the optimal bidding strategy for maximizing WDS revenue in the DR spot market. The proposed mixed integer linear programming (MILP) model overcomes computational constraints of previous DR optimization models by adopting a preprocessing procedure to minimize the number of binary variables and implementing a convex relaxation technique to linearize the hydraulic equations. The proposed MILP model also explicitly accounts for varying levels of risk tolerance of WDS operators by varying the recovery period over which pumping returns to business-as-usual operation. The optimization framework is implemented on a skeletonized 48-node WDS model that includes 7 pumps, 6 tanks, and 39 pipes. Using a simulated DR event and water consumption profile, the authors derive the optimal DR supply curves (i.e., compensation price versus load curtailment quantity) and revenue potential of the WDS under six scenarios for DR participation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions

We present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been implemented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ in terms of a systematically improvable basis set which is equivalent to plane waves, it is possible to achieve large basis set accuracy in routine calculations. The spatial localisation of the NGWFs allows us to exploit the exponential decay of the density matrix in systems with a band gap in order to compute the exchange energy with a computational effort that increases linearly with the number of atoms. We describe the implementation of this approach in the ONETEP program for linear-scaling first principles quantum mechanical calculations. We present extensive numerical validation of all the steps in our method. Furthermore, we find excellent agreement in energies and structures for a wide variety of molecules when comparing with other codes. We use our method to perform calculations with the B3LYP exchange-correlation functional for models of myoglobin systems bound with O{sub 2} and CO ligands and confirm that the same qualitative behaviour is obtained as when the same myoglobin models are studied with the DFT+U approach which is also available in ONETEP. Finally, we confirm the linear-scaling capability of our method by performing calculations on polyethylene and polyacetylene chains of increasing length.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Optoelectronic transport properties in amorphous/crystalline silicon solar cell heterojunctions measured by frequency-domain photocarrier radiometry: Multi-parameter measurement reliability and precision studies

A theoretical one-dimensional two-layer linear photocarrier radiometry (PCR) model including the presence of effective interface carrier traps was used to evaluate the transport parameters of p-type hydrogenated amorphous silicon (a-Si:H) and n-type crystalline silicon (c-Si) passivated by an intrinsic hydrogenated amorphous silicon (i-layer) nanolayer. Several crystalline Si heterojunction structures were examined to investigate the influence of the i-layer thickness and the doping concentration of the a-Si:H layer. The experimental data of a series of heterojunction structures with intrinsic thin layers were fitted to PCR theory to gain insight into the transport properties of these devices. The quantitative multi-parameter results were studied with regard to measurement reliability (uniqueness) and precision using two independent computational best-fit programs. The considerable influence on the transport properties of the entire structure of two key parameters that can limit the performance of amorphous thin film solar cells, namely, the doping concentration of the a-Si:H layer and the i-layer thickness was demonstrated. It was shown that PCR can be applied to the non-destructive characterization of a-Si:H/c-Si heterojunction solar cells yielding reliable measurements of the key parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

MODELING THE ACCRETION STRUCTURE OF AU Mon

AU Mon is a long-period (11.113 days) Algol-type binary system with a persistent accretion disk that is apparent as double-peaked H{alpha} emission. We present previously unpublished optical spectra of AU Mon which were obtained over 20 years from 1991-2011 with dense orbital phase coverage. We utilize these data, along with archival UV spectra, to model the temperature and structure of the accretion disk and the gas stream. Synthetic spectral profiles for lines including H{alpha}, H{beta}, and the Al III and Si IV doublets were computed with the Shellspec program. The best match between the model spectra and the observations is obtained for an accretion disk of inner/outer radius 5.1/23 R {sub Sun }, thickness of 5.2 R {sub Sun }, density of 1.0 Multiplication-Sign 10{sup -13} g cm{sup -3}, and maximum temperature of 14,000 K, along with a gas stream at a temperature of {approx}8000 K transferring {approx}2.4 Multiplication-Sign 10{sup -9} M {sub Sun} yr{sup -1}. We show H{alpha} Doppler tomograms of the velocity structure of the gas, constructed from difference profiles calculated through sequentially subtracting contributions from the stars and accretion structures. The tomograms provide independent support for the Shellspec modeling, while also illustrating that residual emission at sub-Keplerian velocities persists even after subtracting the disk and stream emission. Spectral variability in the H{alpha} profile beyond that expected from either the orbital or the long-period cycle is present on both multi-week and multi-year timescales, and may reflect quasi-random changes in the mass transfer rate or the disk structure. Finally, a transient UV spectral absorption feature may be modeled as an occasional outflow launched from the vicinity of the disk-stream interaction region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Coordinate-Space Hartree-Fock-Bogoliubov Solvers for Super fluid Fermi Systems in Large Boxes

The self-consistent Hartree-Fock-Bogoliubov problem in large boxes can be solved accurately in the coordinate space with the recently developed solvers HFB-AX (2D) and MADNESS-HFB (3D). This is essential for the description of superfluid Fermi systems with complicated topologies and significant spatial extend, such as fissioning nuclei, weakly-bound nuclei, nuclear matter in the neutron star rust, and ultracold Fermi atoms in elongated traps. The HFB-AX solver based on B-spline techniques uses a hybrid MPI and OpenMP programming model for parallel computation for distributed parallel computation, within a node multi-threaded LAPACK and BLAS libraries are used to further enable parallel calculations of large eigensystems. The MADNESS-HFB solver uses a novel multi-resolution analysis based adaptive pseudo-spectral techniques to enable fully parallel 3D calculations of very large systems. In this work we present benchmark results for HFB-AX and MADNESS-HFB on ultracold trapped fermions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

On the uncertainties in helium generation predictions for fission and fusion alloys

With ongoing advances in fusion and advanced fission reactors, quantifying irradiation effects in materials is critical. Transmutation-induced helium in cladding and structural materials can drive swelling and embrittlement, thereby reducing these components’ lifespans. Yet most studies ignore the considerable uncertainties in predicting helium generation rates. In this work, we created a code wrapper, F-SCATTER, that automatically performs simulations in FISPACT-II. We used this tool to investigate potential variance in helium generation rate, or He/dpa, calculations based on deviations in alloy composition, irradiating neutron flux spectrum, computational methodology, and nuclear data sources. We used 12 wt% Cr HT9 steel as the reference case and observed a 6.5%–98.3% He/dpa spread based on compositional variation within a single chemical specification, a 1.8%–11.5% He/dpa variation upon the incorporation of a 15% artificial uncertainty in flux at each energy, and a He/dpa difference as high as 231% when using ENDF/B-VIII.0 versus TENDL-2021 data libraries. Similar results were found for other prominent iron-based alloys, including Grade 91, castable nano-structured alloy, and 316H—where additional variations exist based on reactor type (e.g. thermal, fast, or fusion) and alloying elements such as carbon, nitrogen, and nickel. Based on the simulated results, we conclude that a significant part of the heat-to-heat variability in swelling responses of Fe-based alloys can be driven by impurity content in alloy compositions, and, therefore, chemical control should be a key element in supply chain design for advanced nuclear energy systems. Furthermore, we provide critical recommendations on best practices for evaluating and reporting helium production and lattice damage rates when computing predictions with multiphysics programs such as FISPACT-II.

FISPACT-II↗
DOE OSTI2021

Convex Optimization of Integrated Power-Gas Energy Flow Model With Applications to Probabilistic Energy Flow

Energy flow calculation is a fundamental problem of the integrated power and gas system (IPGS) operation and planning. However, the nonlinear gas flow model introduces major challenges to the energy flow calculation. In this paper, we propose a tractably convex optimization model to solve the energy flow problem in IPGSs. It is demonstrated that the proposed optimization model has the same optimal solution as the original nonlinear steady energy flow model. Also, piecewise linearization is adopted to tightly linearize the nonlinear objective function of the model, which transforms the formulated convex optimization into a linear program one. Thus, the computation complexity of the proposed energy flow model is significantly reduced as compared with the existing methods. In addition, the proposed model can be extended to probabilistic energy flow estimation. Extensive case studies are conducted to validate the effectiveness of the proposed energy flow model using three IPGSs.

42 ENGINEERING↗
DOE OSTI2019

Resilient Disaster Recovery Logistics of Distribution Systems: Co-Optimize Service Restoration With Repair Crew and Mobile Power Source Dispatch

Repair crews (RCs) and mobile power sources (MPSs) are critical resources for distribution system (DS) outage management after a natural disaster. However, their logistics have not been well investigated. We propose a resilient scheme for disaster recovery logistics to co-optimize DS restoration with the dispatch of RCs and MPSs. A novel co-optimization model is formulated to route RCs and MPSs in the transportation network, schedule them in the DS, and reconfigure the DS for microgrid formation coordinately, etc. The model incorporates different timescales of DS restoration and RC/MPS dispatch, the coupling of transportation and power networks, etc. To ensure radiality of the DS with variable physical structure and MPS allocation, we also model topology constraints based on the concept of spanning forest. The model is convexified equivalently and linearized into a mixed-integer linear programming. To reduce its computation time, preprocessing methods are proposed to preassign a minimal set of repair tasks to depots and reduce the number of candidate nodes for MPS connection. Resilient recovery strategies thus are generated to enhance service restoration, especially by dynamic formation of microgrids that are powered by MPSs and topologized by repair actions of RCs and network reconfiguration of the DS. Case studies demonstrate the proposed methodology.

Disaster recovery logistics↗
DOE OSTI2015

WE-D-BRA-01: FEATURED PRESENTATION and BEST IN PHYSICS (THERAPY): Predicting Potentially Problematic VMAT Treatment Plans Before Patient Specific QA Measurements

Purpose: Several promising IMRT QA tools have been developed in recent years to combat problems found in the lack of sensitivity in planar dose measurements analyzed using consensus gamma analysis criteria. The increased complexity and added information with such devices adds not only increased time, but new challenges in determining endpoints for pass/fail criteria. Using a large cohort of previously measured planar IMRT QA data, it may be possible to correlate potentially problematic plans with calculated plan metrics that can be done a priori, such that these tools can be used only in clinically relevant situations. Methods: 90 previously measured, clinically delivered VMAT plans were exported in DICOM RT format. Using a Matlab program, plan metrics were computed based on a previously developed set of equations (Du et al. 2014). These metrics included MU-weighted beam irregularity, which quantifies an MLC shape’s deviation from that of a circle. Machine delivery parameters such as MU delivered per degree and leaf movement in millimeters per MU were also calculated. Based on a previous analysis of 394 IMRT QA measurements, a “failing” plan was defined as one with less than 85% gamma pass rate when computed at 1% dose difference and 2 mm distance to agreement; 16 of the 90 plans were identified as failing Results: A ROC curve was generated with an AUC of 0.9409. All 16 outliers were detected with a specificity of 85.1% when using a threshold value based on a linear combination of the MU-weighted plan irregularity and the leaf speed in mm/degree (average MU delivered per degree multiplied by average leaf movement in mm per MU). Conclusion: This data supports that potentially problematic VMAT plans can possibly be predicted before measurement by assessing the MU-weighted irregularity of the MLC shapes combined with the averaged leaf speed of the MLC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Exponential Decay in the Sensitivity Analysis of Nonlinear Dynamic Programming

In this report, we study the sensitivity of discrete-time dynamic programs with nonlinear dynamics and objective to perturbations in the initial conditions and reference parameters. Under uniform controllability and boundedness assumptions for the problem data, we prove that the directional derivative of the optimal state and control at time $k$, $x^*_k$, and $u^*_k$, with respect to the reference signal at time $i$, $d_i$, will have exponential decay in terms of $|k-i|$ with a decay rate $\rho$ independent of the temporal horizon length. The key technical step is to prove that a version of the convexification approach proposed by Verschueren et al. can be applied to the KKT conditions and results in a convex quadratic program with uniformly bounded data. In turn, Riccati techniques can be further employed to obtain the sensitivity result, borne from the observation that the directional derivatives are solutions of quadratic programs with structure similar to the KKT conditions themselves. We validate our findings with numerical experiments on a small nonlinear, nonconvex, dynamic program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Status and future perspectives for lattice gauge theory calculations to the exascale and beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. Here, these whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Evaluating the Performance of Integer Sum Reduction in SYCL on GPUs

SYCL is a promising programming model for heterogeneous computing—allowing a single-source code to target devices from multiple vendors. One significant task performed on these accelerators is a primitive operation for integer sum reduction. This paper presents several SYCL implementations of integer sum reduction—using atomic functions, shared local memory, vectorized memory accesses and parameterized workload sizes—to compare the performance and maturity of SYCL against open-source vendor-specific implementations of the same reduction. For a sufficiently large number of integers, tuning the parameters of our SYCL implementations achieves 1.4X speedup over the open-source implementations on an Intel UHD630 integrated GPU. The SYCL reduction is 3% faster than the templated reduction in Thrust, and 0.3% faster than the device reduction in CUB on an Nvidia P100 GPU. The SYCL reduction is 1.9% faster than the templated reduction in Thrust, and 0.4% faster than the device reduction in CUB on an Nvidia V100 GPU.

Jin, Zheming↗
DOE OSTI2026

Quantum Stochastic Programming [SWR-26-040]

The Quantum Stochastic Programming tool contains quantum computing algorithms for two-stage stochastic optimization, with a focus on the Unit Commitment (UC) problem in power systems. The algorithms combine Discrete Quantum Annealing (DQA) with Quantum Amplitude Estimation (QAE) to compute expected-value objective functions over a probability distribution of wind-power scenarios. Based on: arXiv 2402.15029 - "Quantum algorithms for the two-stage stochastic unit commitment problem"

Maack, Jonathan [National Laboratory of the Rockie↗
DOE OSTI2020

Priority research directions for in situ data management: Enabling scientific discovery from diverse data sources

In January 2019, the US Department of Energy, Office of Science program in Advanced Scientific Computing Research, convened a workshop to identify priority research directions (PRDs) for in situ data management (ISDM). A fundamental finding of this workshop is that the methodologies used to manage data among a variety of tasks in situ can be used to facilitate scientific discovery from many different data sources—simulation, experiment, and sensors, for example—and that being able to do so at numerous computing scales will benefit real-time decision-making, design optimization, and data-driven scientific discovery. This article describes six PRDs identified by the workshop, which highlight the components and capabilities needed for ISDM to be successful for a wide variety of applications—making ISDM capabilities more pervasive, controllable, composable, and transparent, with a focus on greater coordination with the software stack and a diversity of fundamentally new data algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Raman Lidar (RL) Instrument Handbook

The Raman lidar at the ARM Climate Research Facility (ACRF) Southern Great Plains (SGP) Central Facility (SGPRL) is an active, ground-based laser remote sensing instrument that measures height and time resolved profiles of water vapor mixing ratio and several cloud- and aerosol-related quantities. The system is a non-commercial custom-built instrument developed by Sandia National Laboratories specifically for the ARM Program. It is fully computer automated, and will run unattended for many days following a brief (~5-minute) startup period. The self-contained system (requiring only external electrical power) is housed in a climate-controlled 8’x8’x20’ standard shipping container.

54 ENVIRONMENTAL SCIENCES↗