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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Approximate Inverse Chain Preconditioner: Iteration Count Case Study for Spectral Support Solvers

As the growing availability of computational power slows, there has been an increasing reliance on algorithmic advances. However, faster algorithms alone will not necessarily bridge the gap in allowing computational scientists to study problems at the edge of scientific discovery in the next several decades. Often, it is necessary to simplify or precondition solvers to accelerate the study of large systems of linear equations commonly seen in a number of scientific fields. Preconditioning a problem to increase efficiency is often seen as the best approach; yet, preconditioners which are fast, smart, and efficient do not always exist. Following the progress of [1], we present a new preconditioner for symmetric diagonally dominant (SDD) systems of linear equations. These systems are common in certain PDEs, network science, and supervised learning among others. Based on spectral support graph theory, this new preconditioner builds off of the work of [2], computing and applying a V-cycle chain of approximate inverse matrices. This preconditioner approach is both algebraic in nature as well as hierarchically-constrained depending on the condition number of the system to be solved. Due to its generation of an Approximate Inverse Chain of matrices, we refer to this as the AIC preconditioner. We further accelerate the AIC preconditioner by utilizing precomputations to simplify setup and multiplications in the con-text of an iterative Krylov-subspace solver. While these iterative solvers can greatly reduce solution time, the number of iterations can grow large quickly in the absence of good preconditioners. Initial results for the AIC preconditioner have shown a very large reduction in iteration counts for SDD systems as compared to standard preconditioners such as Incomplete Cholesky (ICC) and Multigrid (MG). We further show significant reduction in iteration counts against the more advanced Combinatorial Multigrid (CMG) preconditioner. We have further developed no-fill sparsification techniques to ensure that the computational cost of applying the AIC preconditioner does not grow prohibitively large as the depth of the V-cycle grows for systems with larger condition numbers. Our numerical results have shown that these sparsifiers maintain the sparsity structure of our system while also displaying significant reductions in iteration counts.1 2

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Approximate Inverse Chain Preconditioner: Iteration Count Case Study for Spectral Support Solvers

As the growing availability of computational power slows, there has been an increasing reliance on algorithmic advances. However, faster algorithms alone will not necessarily bridge the gap in allowing computational scientists to study problems at the edge of scientific discovery in the next several decades. Often, it is necessary to simplify or precondition solvers to accelerate the study of large systems of linear equations commonly seen in a number of scientific fields. Preconditioning a problem to increase efficiency is often seen as the best approach; yet, preconditioners which are fast, smart, and efficient do not always exist. Following the progress of [1], we present a new preconditioner for symmetric diagonally dominant (SDD) systems of linear equations. These systems are common in certain PDEs, network science, and supervised learning among others. Based on spectral support graph theory, this new preconditioner builds off of the work of [2], computing and applying a V-cycle chain of approximate inverse matrices. This preconditioner approach is both algebraic in nature as well as hierarchically-constrained depending on the condition number of the system to be solved. Due to its generation of an Approximate Inverse Chain of matrices, we refer to this as the AIC preconditioner. We further accelerate the AIC preconditioner by utilizing precomputations to simplify setup and multiplications in the con-text of an iterative Krylov-subspace solver. While these iterative solvers can greatly reduce solution time, the number of iterations can grow large quickly in the absence of good preconditioners. Initial results for the AIC preconditioner have shown a very large reduction in iteration counts for SDD systems as compared to standard preconditioners such as Incomplete Cholesky (ICC) and Multigrid (MG). We further show significant reduction in iteration counts against the more advanced Combinatorial Multigrid (CMG) preconditioner. We have further developed no-fill sparsification techniques to ensure that the computational cost of applying the AIC preconditioner does not grow prohibitively large as the depth of the V-cycle grows for systems with larger condition numbers. Our numerical results have shown that these sparsifiers maintain the sparsity structure of our system while also displaying significant reductions in iteration counts.1 2

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An efficient numerical model for predicting residual stress and strain in parts manufactured by laser powder bed fusion

Abstract Computational modeling of additively manufactured structures plays an increasingly important role in product design and optimization. For laser powder bed fusion processes, the accurate modeling of stress and distortion requires large amount of computational cost due to very localized heat input and evolving complex geometries. The current study takes advantage of a graphics processing unit accelerated explicit finite element analysis code and approximated heat conduction analysis to predict the macroscopic thermo-mechanical behavior in laser selective melting. Adjacent layers and tracks were lumped to reduce the number of time steps and elements in the finite element model. The effects of track and layer grouping on prediction accuracy and solution efficiency are investigated to provide a guidance for a cost-effective simulation. Thin-wall builds from Inconel alloy 625 (IN625) powders were simulated by applying the developed modeling approach to get the detailed residual stress and distortion at a computational speed 50 times higher than conventional approach. Under repeated heating and cooling cycles, a high tensile stress was produced near surfaces of a build due to a larger shrinkage on surface than that in central area. It is also shown that horizontal stresses concentrate near the root and top layers of the IN625 build. The predicted residual elastic strain distribution was validated by the experimental measurement using x-ray synchrotron diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Sparsity Applications for Gradient‐Based Optimization of Wind Farms

Optimizing wind farms is essential for designing efficient energy systems, especially as farms grow larger and span multiple sites. However, this optimization becomes increasingly challenging due to the rising computational cost associated with more turbines. Gradient‐based optimization methods scale better than gradient‐free approaches for large problems, but the most computationally expensive component remains the calculation of gradients for the objective function and constraint Jacobians. To address this, we propose leveraging sparsity to accelerate gradient evaluations and reduce the size of the constraint Jacobian. Wind farms naturally exhibit sparsity—many turbines do not influence each other under certain wind directions. However, unlike traditional sparse problems with fixed patterns, wind farm sparsity is dynamic, requiring new strategies to handle changing interactions efficiently. This paper presents a study of sparsity in wind farm optimization and introduces several methods to exploit it. These strategies are tested on multiple farms using the analytic Cumulative Curl model, with gradients computed via automatic differentiation (AD). The same sparsity‐aware techniques are also applicable to finite difference (FD) methods, where they can yield even greater speedups due to the high cost of directional evaluations. Results show that sparse methods achieve up to a 10x speedup with less than ± 5% variance in optimized wake losses compared to traditional methods. These findings suggest that sparsity‐aware optimization not only maintains solution quality but also scales efficiently with farm size, enabling more comprehensive design exploration at reduced computational cost.

17 WIND ENERGY↗
DOE OSTI2023

Ion Channel Laser Based on Direct Laser Acceleration of a Shaped Beam Driver (Final Technical Report)

The main focus of our research was to understand the synergies between an electron bunch and a laser pulse when the two co-propagate through the plasma. We have clearly demonstrated using theoretical and computational modeling that the propagation distance of both the bunch and the laser pulse could be extended. The ability of the combined bunch/pulse system to extend the propagation distance and the size of the plasma bubble enables highly-efficient sources of relativistic electrons. As pointed out by the Plasma Decadal Study, such electron sources can be used for generating extremely bright x-rays for a variety of applications can serve as probes and diagnostics for other plasma experiments: high energy density (HED) sciences, inertial confinement fusion (ICF), and potentially Fusion Materials and Technology (FM&T). Development of advanced diagnostics of plasma-based accelerators is yet another key area identified by recent reports. Even broader security and medical applications of compact accelerator-based radiation sources, such as very high energy electron (VHEE) sources for FLASH radiobiology, have been identified by a recent multi-agency panel. A number of key technical issues were considered and successfully resolved during the course of the grant. Those include: beam loading effect of both the driver and witness bunches on the wake, laser channeling by the bunch, and the direct laser acceleration (DLA) of the driver bunch by the laser pulse. To demonstrate clear synergy, we were able to ascertain that the total energy gain of a witness bunch in the wake of the combined bunch/laser complex is large than the sum of the energy gains in the wake of the laser pulse alone, and the driver bunch alone. We have also demonstrated that not only the energy gain is improved, but the energy spread is not sacrificed. To carry out these simulations, we have to develop a range of in-house computational tools, including a fully-3D code WAND-PIC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

A review of neutronics and thermal hydraulics–based screening methods applied to accelerated nuclear fuel qualification

This paper reviews the state-of-the-art engineering approach for using thermal hydraulic (TH) and neutronics modeling and simulation (M&S) tools to perform rapid screening studies of novel nuclear fuel concepts within the context of accelerated fuel qualification. Global research efforts have introduced nuclear fuel and material concepts that mark a significant departure from traditional reactor materials. The number of new technologies being considered for development for light water reactors and advanced reactor types has created the need for an accelerated fuel qualification procedure. A key component of this procedure is the rapid identification of the most promising fuel concepts using computational screening studies. Advanced TH and neutronic M&S tools should be leveraged to efficiently determine whether the reactor performance and safety characteristics of a given concept warrant additional studies or whether the concept requires modification or elimination. This paper reviews best practices for performing these TH and neutronics screening studies at various stages during a fuel concept's progression through the qualification procedure. The motivation behind standardizing this approach is to minimize time and resources spent on qualification activities for fuel concepts that could be quickly refined or eliminated from consideration based on their reactor physics and TH characteristics. Adoption of this screening procedure—which focuses primarily on nuclear fuels but may be applicable to other reactor materials—will also help accelerate new material qualification by generating boundary conditions crucial to fuel performance evaluations and highlighting needed areas of separate effects experimentation. This article reviews the motivation behind the introduction of novel nuclear fuel concepts, provides incentive for utilizing TH- and neutronics-based screening studies, describes the screening approach and methodology, and includes discussion on how to interpret screening results to provide recommendations for the continued development of a given concept.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Generative AI for Wind-Wave Inflows

Extreme wind-wave conditions can create dangerous or damaging environmental conditions for sea-based structures and watercrafts. However, the model of consistent, coupled wind-wave flow conditions is computational expensive, even for simple flow scenarios. This work examines the use of diffusion-based generative artificial intelligence tools to accelerate the generation of these two-phase flows and to characterize probabilities of various states to help with the generation of extreme patterns.

17 WIND ENERGY↗
DOE OSTI2020

TeraChem: A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics

TeraChem was born in 2008 with the goal of providing fast on-the-fly electronic structure calculations to facilitate ab initio molecular dynamics studies of large biochemical systems such as photoswitchable proteins and multichromophoric antenna complexes. Originally developed for videogaming applications, graphics processing units (GPUs) offered a low-cost parallel computer architecture that became more accessible for general-purpose GPU computing with the release of CUDA in 2007. The evaluation of the electron repulsion integrals (ERIs) is a major bottleneck in electronic structure codes and provides an attractive target for acceleration on GPUs. Thus, highly efficient routines for evaluation of and contractions between the ERIs and density matrices were implemented in TeraChem. Here, electronic structure methods were developed and implemented to leverage these integral contraction routines, resulting in the first quantum chemistry package designed from the ground up for GPUs. This GPU acceleration makes TeraChem capable of performing large-scale ground and excited state calculations in the gas and condensed phase. Today, TeraChem's speed forms the basis for a suite of quantum chemistry applications, including optimization and dynamics of proteins, automated and interactive chemical discovery tools, and large-scale nonadiabatic dynamics simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

A computationally-efficient method for flamelet calculations

A new open-source code for the simulation of the diffusion flamelet equations is proposed. Emphasis is placed on using an approximate Jacobian to reduce the computational cost of the matrix operations. Performance of the proposed solvers is tested by performing flamelet calculations with kinetic mechanisms of varying sizes. For the unity Lewis number equations, the present iterative Newton solver using an approximate Jacobian greatly outperforms direct Newton solvers using exact Jacobians. The computation cost scales linearly with the number of species, leading to a reduction in solution times by two orders of magnitude for mechanisms containing thousands of species. The applicability of the Jacobian approximations to the solution of the non-unity Lewis number flamelet equations is assessed. The approximations are generally inadequate to solve the full non-unity Lewis number equations but can be used in some applications depending on the balance of terms in the flamelet equations. As an example, the flamelet solver is applied to the study of sooting tendencies in laminar co-flow diffusion flames where modified non-unity Lewis number flamelet equations, previously shown to accurately reproduce experimentally-measured Yield Sooting Indices (YSI), are solved. Here, the accelerated flamelet solver is well suited for sensitivity analysis and uncertainty quantification with large detailed kinetic mechanisms, tasks for which the computational cost was previously prohibitive.

42 ENGINEERING↗
DOE OSTI2026

Measurement of the top-quark Yukawa coupling from $t\overline{t}$ production in the lepton+jets final state using pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

The top-quark Yukawa coupling is extracted from the distribution of the top-quark pair ($t\overline{t}$) invariant mass in proton-proton collisions using 140 fb −1 of data at $\sqrt{s}=13$ TeV collected in 2015–2018 by the ATLAS experiment at the Large Hadron Collider. In the region near the production threshold, the $t\overline{t}$ invariant mass spectrum is sensitive to electroweak virtual corrections, including contributions from Higgs boson exchange, thereby providing sensitivity to the top-quark Yukawa coupling. This is the first measurement in ATLAS that aims to obtain this coupling exploiting this approach. The $t\overline{t}$ system is reconstructed in the single-lepton final state, requiring exactly one isolated electron or muon and at least four jets with at least two identified as originating from b-quarks. The measured Yukawa coupling is found to be in good agreement with the Standard Model prediction. An upper limit on the top-quark Yukawa coupling strength of Y t < 2.1 relative to the Standard Model prediction is observed at 95% confidence level, consistent with the expected sensitivity.

Hadron-Hadron Scattering↗
DOE OSTI2025

Measurement of double-differential charged-current Drell-Yan cross-sections at high transverse masses in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

This paper presents a first measurement of the cross-section for the charged-current Drell-Yan process pp → W ± → ℓ ± ν above the resonance region, where ℓ is an electron or muon. The measurement is performed for transverse masses, $m$$^{W}_{T}$, between 200 GeV and 5000 GeV, using a sample of 140 fb −1 of pp collision data at a centre-of-mass energy of = 13 TeV collected by the ATLAS detector at the LHC during 2015–2018. The data are presented single differentially in transverse mass and double differentially in transverse mass and absolute lepton pseudorapidity. A test of lepton flavour universality shows no significant deviations from the Standard Model. The electron and muon channel measurements are combined to achieve a total experimental precision of 3% at low $m$$^{W}_{T}$. The single- and double differential W-boson charge asymmetries are evaluated from the measurements. A comparison to next-to-next-to-leading-order perturbative QCD predictions using several recent parton distribution functions and including next-to-leading-order electroweak effects indicates the potential of the data to constrain parton distribution functions. The data are also used to constrain four fermion operators in the Standard Model Effective Field Theory formalism, in particular the lepton-quark operator Wilson coefficient $c$$^{(c)}_{ℓq}$.

Hadron-Hadron Scattering↗
DOE OSTI2025

Search for long-lived charged particles using large specific ionisation loss and time of flight in 140 fb −1 of pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

This paper presents a search for massive, charged, long-lived particles with the ATLAS detector at the Large Hadron Collider using an integrated luminosity of 140 fb −1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV. These particles are expected to move significantly slower than the speed of light. In this paper, two signal regions provide complementary sensitivity. In one region, events are selected with at least one charged-particle track with high transverse momentum, large specific ionisation measured in the pixel detector, and time of flight to the hadronic calorimeter inconsistent with the speed of light. In the other region, events are selected with at least two tracks of opposite charge which both have a high transverse momentum and an anomalously large specific ionisation. The search is sensitive to particles with lifetimes greater than about 3 ns with masses ranging from 200 GeV to 3 TeV. The results are interpreted to set constraints on the supersymmetric pair production of long-lived R-hadrons, charginos and staus, with mass limits extending beyond those from previous searches in broad ranges of lifetime.

beyond Standard Model↗
DOE OSTI2025

Search for heavy neutral leptons in decays of W bosons using leptonic and semi-leptonic displaced vertices in $\sqrt{s}$ = 13 TeV pp collisions with the ATLAS detector

A search is performed for long-lived heavy neutral leptons (HNLs), produced through the decay of a W boson along with a muon or electron. Two channels are explored: a leptonic channel, in which the HNL decays into two leptons and a neutrino, and a semi-leptonic channel, in which the HNL decays into a lepton and a charged pion. The search is performed with 140 fb −1 of $\sqrt{s}$ = 13 TeV proton-proton collision data collected by ATLAS during Run 2 of the Large Hadron Collider. No excess of events is observed; Dirac-like and Majorana-like HNLs with masses below 14.5 GeV and mixing coefficients as small as 10 −7 are excluded at the 95% confidence level. The results are interpreted under different assumptions on the flavour of the leptons from the HNL decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Searches for direct slepton production in the compressed-mass corridor in $\sqrt{\textrm{s}}$ = 13 TeV pp collisions with the ATLAS detector

This paper presents searches for the direct pair production of charged light-flavour sleptons, each decaying into a stable neutralino and an associated Standard Model lepton. The analyses focus on the challenging ``corridor'' region, where the mass difference, $Δm$, between the slepton ($\tilde{e}$ or $\tildeμ$) and the lightest neutralino ($\tildeχ^{0}_{1}$) is less or similar to the mass of the $W$ boson, $m(W)$, with the aim to close a persistent gap in sensitivity to models with $Δm \lesssim m(W)$. Events are required to contain a high-energy jet, significant missing transverse momentum, and two same-flavour opposite-sign leptons ($e$ or $μ$). The analysis uses $pp$ collision data at $\sqrt{s} = 13$ TeV recorded by the ATLAS detector, corresponding to an integrated luminosity of 140 fb$^{-1}$. Several kinematic selections are applied, including a set of boosted decision trees. These are each optimised for different $Δm$ to provide expected sensitivity for the first time across the full $Δm$ corridor. The results are generally consistent with the Standard Model, with the most significant deviations observed with a local significance of 2.0 $σ$ in the selectron search, and 2.4 $σ$ in the smuon search. While these deviations weaken the observed exclusion reach in some parts of the signal parameter space, the previously present sensitivity gap to this corridor is largely reduced. Constraints at the 95% confidence level are set on simplified models of selectron and smuon pair production, where selectrons (smuons) with masses up to 300 (350) GeV can be excluded for $Δm$ between 2 GeV and 100 GeV.

hadron-hadron scattering↗
DOE OSTI2025

A search for dark matter produced in association with a dark Higgs boson decaying into a Higgs boson pair in 3b or 4b final states using pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

A search is performed for dark matter particles produced in association with a resonant pair of Higgs bosons using 140 fb −1 of proton-proton collisions at a centre-of-mass energy of 13 TeV recorded by the ATLAS detector at the Large Hadron Collider. This signature is expected in some extensions of the Standard Model predicting the production of dark matter particles, and is interpreted in terms of a dark Higgs model containing a Z′ mediator in which the dark Higgs boson s decays into a pair of Higgs bosons. The dark Higgs boson is reconstructed through final states with at least three b-tagged jets, produced by the pair of Higgs boson decays, in events with significant missing transverse momentum consistent with the presence of dark matter. The observed data are found to be in good agreement with Standard Model predictions, constraining scenarios with dark Higgs boson masses within the range of 250 to 400 GeV and Z′ mediators up to 2.3 TeV.

Dark Energy and Dark Matter↗
DOE OSTI2025

A measurement of the high-mass $\tau \overline{\tau}$ production cross-section at $\sqrt{s}=13$ TeV with the ATLAS detector and constraints on new particles and couplings

The production cross-section of high-mass τ-lepton pairs is measured as a function of the dilepton visible invariant mass, using 140 fb −1 of $\sqrt{s}=13$ TeV proton-proton collision data recorded with the ATLAS detector at the Large Hadron Collider. The measurement agrees with the predictions of the Standard Model. A fit to the invariant mass distribution is performed as a function of b-jet multiplicity, to constrain the non-resonant production of new particles described by an effective field theory or in models containing leptoquarks or Z′ bosons that couple preferentially to third-generation fermions. The constraints on new particles improve on previous results, and the constraints on effective operators include those affecting the anomalous magnetic moment of the τ-lepton.

beyond Standard Model↗
DOE OSTI2025

Probing the Higgs boson CP properties in vector-boson fusion production in the H → τ + τ − channel with the ATLAS detector

The CP properties of the Higgs boson are studied in the vector-boson fusion production mode. The analysis exploits the decay mode of the Higgs boson into two τ-leptons using 140 fb −1 of proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the ATLAS experiment at the Large Hadron Collider. Results are obtained using the Optimal Observable method. CP-violating interactions between the Higgs boson and electroweak gauge bosons are considered in the effective field theory framework, with the interaction strength described in the HISZ basis by $\tilde{d}$, and in the Warsaw basis by c H$\tilde{W}$ , c H$\tilde{B}$ , and c H$\tilde{W}$B . No deviations relative to the Standard Model are observed, and limits are obtained on the strength parameters. The $\tilde{d}$ parameter is constrained to the interval [−0.012, 0.044] at the 95% confidence level while c H$\tilde{W}$ is constrained to [−0.24, 0.83], when considering both linear and quadratic effects of physics beyond the Standard Model.

Hadron-Hadron Scattering↗
DOE OSTI2025

Search for the production of a Higgs boson in association with a single top quark in pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

A search for the production of a Higgs boson in association with a single top quark, tH, is presented. The analysis uses proton-proton collision data corresponding to an integrated luminosity of 140 fb −1 at a centre-of-mass energy of 13 TeV, collected by the ATLAS detector at the LHC. The search targets Higgs-boson decays into $b\bar{b}$, WW * , ZZ * , and ττ, accompanied by an isolated lepton (electron or muon) from the top-quark decay. Multivariate techniques are employed to enhance the separation between signal and background processes. The observed signal strength, μ tH , defined as the ratio between the measured cross-section and the predicted Standard Model value, is μ tH = 8.1 ± 2.6 (stat.) ± 2.0 (syst.). The significance of the observed (expected) signal above the background-only expectation is 2.8 (0.4) standard deviations. The corresponding observed (expected) upper limit at the 95% confidence level on the tH cross-section is found to be 13.9 (6.1) times the value predicted by the Standard Model. An interpretation with an inverted sign of the top-quark Yukawa coupling is performed, and the signal strength and corresponding limit are reported.

Hadron-Hadron Scattering↗