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At least 613 records · Page 34

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DOE OSTI2020

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Application of real‐time nonlinear model predictive control for wave energy conversion

Abstract This article presents an approach to implement a Nonlinear Model Predictive Controller (NMPC) in real‐time with a non‐standard cost index. The proposed technique's applications are presented to maximize the energy produced by a Wave Energy Converter (WEC) when the cost index is a non‐quadratic piecewise discontinuous functional of some design variables. The presented framework is based on pseudo‐quadratisation and weight scheduling, which is implemented using the ACADO toolkit for MATLAB/Simulink. The proposed strategy features code generation and deployment on the real‐time target machines for industrial applications. The simulations and experiments confirm the success of the proposed approach in achieving the feasible operation of the NMPC and an optimal power capture by the wave energy converters.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

Recent Advances in Small Angle X-ray Scattering for Superlattice Study

Small-angle x-ray scattering is used for the structure determination of superlattice for its superior resolution, nondestructive nature, and high penetration power of x rays. With the advent of high brilliance x-ray sources and innovative computing algorithms, there have been notable advances in small angle x-ray scattering analysis of superlattices. High brilliance x-ray beams have made data analyses less model-dependent. Additionally, novel data acquisition systems are faster and more competitive than ever before, enabling a more accurate mapping of the superlattices' reciprocal space. Fast and high-throughput computing systems and algorithms also make possible advanced analysis methods, including iterative phasing algorithms, non-parameterized fitting of scattering data with molecular dynamics simulations, and the use of machine learning algorithms. As a result, solving nanoscale structures with high resolutions has become an attainable task. In this review, we highlight new developments in the field and introduce their applications for the analysis of nanoscale ordered structures, including nanoparticle supercrystals, nanoscale lithography patterns, and supramolecular self-assemblies. Particularly, we highlight the reciprocal space mapping techniques and the use of iterative phase retrieval algorithms. We also cover coherent-beam-based small angle x-ray scattering techniques such as ptychography and ptycho-tomography in view of the traditional small angle x-ray scattering perspective.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

The impact of the $\text{WHIM}$ on the $\text{IGM}$ thermal state determined from the low- z Lyman $\alpha$ forest

At z ≲ 1, shock heating caused by large-scale velocity flows and possibly violent feedback from galaxy formation, converts a significant fraction of the cool gas (T ~ 10 4 K) in the intergalactic medium (IGM) into warm–hot phase (WHIM) with T > 10 5 K, resulting in a significant deviation from the previously tight power-law IGM temperature–density relationship, T = T 0 (P/$\bar{p}$) γ-1 ⁠. This study explores the impact of the WHIM on measurements of the low-z IGM thermal state, [T 0 , γ], based on the b–NH 1 distribution of the Ly α forest. Exploiting a machine learning-enabled simulation-based inference method trained on Nyx hydrodynamical simulations, we demonstrate that [T 0 , γ] can still be reliably measured from the b–NH 1 distribution at z = 0.1, notwithstanding the substantial WHIM in the IGM. To investigate the effects of different feedback, we apply this inference methodology to mock spectra derived from the IllustrisTNG and Illustris simulations at z = 0.1. The results suggest that the underlying [T 0 , γ] of both simulations can be recovered with biases as low as |Δlog(T 0 /K)| ≲ 0.05 dex, |Δγ| ≲ 0.1, smaller than the precision of a typical measurement. Given the large differences in the volume-weighted WHIM fractions between the three simulations (Illustris 38 percent, IllustrisTNG 10 percent, and Nyx 4 per cent), we conclude that the b–N H1 distribution is not sensitive to the WHIM under realistic conditions. Finally, we investigate the physical properties of the detectable Ly α absorbers, and discover that although their T and Δ distributions remain mostly unaffected by feedback, they are correlated with the photoionization rate used in the simulation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Unified architecture for quantum lookup tables

Quantum access to arbitrary classical data encoded in unitary black-box oracles underlies interesting data-intensive quantum algorithms, such as machine learning or electronic structure simulation. The feasibility of these applications depends crucially on gate-efficient implementations of these oracles, which are commonly some reversible versions of the Boolean circuit for a classical lookup table. Here, we present a general parametrized architecture for quantum circuits implementing a lookup table that encompasses all prior work in realizing a continuum of optimal trade-offs between qubits, non-Clifford gates, and error resilience, up to logarithmic factors. Our architecture assumes only local 2D connectivity, yet recovers results, with the appropriate parameters, polylogarithmic error scaling. We also identify regimes, such as simultaneous sublinear scaling, in all parameters. These results enable tailoring implementations of the commonly used lookup table primitive to any given quantum device with constrained resources.

quantum circuits↗

DOE OSTI2021

Cosmology requirements on supernova photometric redshift systematics for the Rubin LSST and Roman Space Telescope

Some million type Ia supernovae (SN) will be discovered and monitored during upcoming wide area time domain surveys such as the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST). For cosmological use, accurate redshifts are needed among other characteristics; however the vast majority of the SN will not have spectroscopic redshifts, even for their host galaxies, only photometric redshifts. We assess the redshift systematic control necessary for robust cosmology. Based on the photometric vs true redshift relation generated by machine learning applied to a simulation of 500,000 galaxies as observed with LSST quality, we quantify requirements on systematics in the mean relation and in the outlier fraction and deviance so as not to bias dark energy cosmological inference. Certain redshift ranges are particularly sensitive, motivating spectroscopic followup of SN at z ≲ 0.2 and around z ≈ 0.5–0.6 . Including Nancy Grace Roman Space Telescope near infrared bands in the simulation, we reanalyze the constraints, finding improvements at high redshift but little at the low redshifts where systematics lead to strong cosmology bias. We identify a complete spectroscopic survey of SN host galaxies for z≲0.2 as a highly favored element for robust SN cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Evidence for B + → K + ν ν ¯ decays

We search for the rare decay B + → K + ν ν ¯ in a 362 fb − 1 sample of electron-positron collisions at the ϒ ( 4 S ) resonance collected with the Belle II detector at the SuperKEKB collider. We use the inclusive properties of the accompanying B meson in ϒ ( 4 S ) → B B ¯ events to suppress background from other decays of the signal B candidate and light-quark pair production. We validate the measurement with an auxiliary analysis based on a conventional hadronic reconstruction of the accompanying B meson. For background suppression, we exploit distinct signal features using machine learning methods tuned with simulated data. The signal-reconstruction efficiency and background suppression are validated through various control channels. The branching fraction is extracted in a maximum likelihood fit. Our inclusive and hadronic analyses yield consistent results for the B + → K + ν ν ¯ branching fraction of [ 2.7 ± 0.5 ( stat ) ± 0.5 ( syst ) ] × 10 − 5 and [ 1.1 − 0.8 + 0.9 ( stat ) − 0.5 + 0.8 ( syst ) ] × 10 − 5 , respectively. Combining the results, we determine the branching fraction of the decay B + → K + ν ν ¯ to be [ 2.3 ± 0.5 ( stat ) − 0.4 + 0.5 ( syst ) ] × 10 − 5 , providing the first evidence for this decay at 3.5 standard deviations. The combined result is 2.7 standard deviations above the standard model expectation. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2024

An Active Learning-Based Streaming Pipeline for Reduced Data Training of Structure Finding Models in Neutron Diffractometry

Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for machine learning models trained on simulated neutron scattering patterns to significantly speed up these tasks have been reported recently. However, the amount of simulated data needed to train these models grows exponentially with the number of structural parameters to be predicted and poses a significant computational challenge. To overcome this challenge, we introduce a novel batch-mode active learning (AL) policy that uses uncertainty sampling to simulate training data drawn from a probability distribution that prefers labelled examples about which the model is least certain. We confirm its efficacy in training the same models with ∼ 75% less training data while improving the accuracy. We then discuss the design of an efficient stream-based training workflow that uses this AL policy and present a performance study on two heterogeneous platforms to demonstrate that, compared with a conventional training workflow, the streaming workflow delivers ∼ 20% shorter training time without any loss of accuracy.

Wang, Tianle [Brookhaven National Laboratory (BNL)↗

DOE OSTI2020

Intubation Containment System for Improved Protection From Aerosolized Particles During Airway Management

Worldwide efforts to protect front line providers performing endotracheal intubation during the COVID-19 pandemic have led to innovative devices. Authors evaluated the aerosol containment effectiveness of a novel intubation aerosol containment system (IACS) compared with a recently promoted intubation box and no protective barrier. In a simulation center at the authors’ university, the IACS was compared to no protective barrier and an intubation box. Aerosolization was simulated using a commercial fog machine and leakage of aerosolize mist was visually assessed. The IACS appeared to contain the aerosolized mist, while the intubation box allowed for mist to contact the laryngoscopist and contaminate the clinical space through arm port holes and the open caudal end. Both devices protected the laryngoscopist better than no protective barrier. The IACS with integrated sleeves and plastic drape appears to offer superior protection for the laryngoscopist and assistant providers from aerosolized particles.

aerosols↗

DOE OSTI2024

Integrated design of aluminum-enriched high-entropy refractory B2 alloys with synergy of high strength and ductility

Refractory high-entropy alloys (RHEAs) are promising high-temperature structural materials. Their large compositional space poses great design challenges for phase control and high strength-ductility synergy. The present research pioneers using integrated high-throughput machine learning with Monte Carlo simulations supplemented by ab initio calculations to effectively navigate phase selection and mechanical property predictions, developing single-phase ordered B2 aluminum-enriched RHEAs (Al-RHEAs) demonstrating high strength and ductility. These Al-RHEAs achieve remarkable mechanical properties, including compressive yield strengths up to 1.7 gigapascals, fracture strains exceeding 50%, and notable high-temperature strength retention. They also demonstrate a tensile yield strength of 1.0 gigapascals with a ductility of 9%, albeit with B2 ordering. Furthermore, we identify valence electron count domains for alloy ductility and brittleness with the explanation from density functional theory and provide crucial insights into elemental influence on atomic ordering and mechanical performance. The work sets forth a strategic blueprint for high-throughput alloy design and reveals fundamental principles governing the mechanical properties of advanced structural alloys.

Science & Technology - Other Topics↗

DOE OSTI2022

The SODA Approach: Leveraging High-Level Synthesis for Hardware/Software Co-design and Hardware Specialization: Invited

Novel "converged" applications combine phases of scientific simulation with data analysis and machine learning. Each computational phase can benefit from specialized accelerators. However, algorithms evolve so quickly that mapping them on existing accelerators is suboptimal or even impossible. This paper presents the SODA (Software Defined Accelerators) framework, a modular, multi-level, open-source, no-human-in-the-loop, hardware synthesizer that enables end-to-end generation of specialized accelerators. SODA is composed of SODA-Opt, a high-level frontend developed in MLIR that interfaces with domain-specific programming frameworks and allows performing system level design, and Bambu, a state-of-the-art high-level synthesis engine that can target different device technologies. The framework implements design space exploration as compiler optimization passes. We show how the modular, yet tight, integration of the high-level optimizer and lower-level HLS tools enables the generation of accelerators optimized for the computational patterns of converged applications. We then discuss some of the research opportunities that such a framework allows, including system-level design, profile driven optimization, and supporting new optimization metrics.

Bohm Agostini, Nicolas↗

DOE OSTI2022

ML-PSA

The computer code uses a parallel simulated annealing framework with embedded machine learning components to solve multi-constrained optimization problems. The software automatically balances the execution of low and high fidelity physics models within the optimization procedure. The low fidelity model is used to rapidly explore the design space while the high fidelity physics model is executed sparingly to account for complex design constraints that are not resolved by the quickly executing low fidelity model.

Gurecky, William↗

DOE OSTI2020

Software for Transformative Remedial Action Scheme Tool (TRAST)

The transformative remedial action scheme tool (TRAST) can be applied to improve and validate the power system remedial action scheme (RAS), and further improve the performance of power system operation and control. This tool provides a full suite of advanced functionalities, which are given as follows: 1. Advanced statistical data analysis; 2. OPF-based automated power flow case generation; 3. Customized dynamic simulation in HPC/cloud platform; 4. Machine learning based RAS coefficient prediction; 5. A reliable RAS validation strategy in multiple commercial platforms.

Fan, Xiaoyuan↗

DOE OSTI2023

Performance portable ice-sheet modeling with MALI

High-resolution simulations of polar ice sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth system models for probabilistic sea-level projections. These simulations often require a massive amount of memory and computation from large supercomputing clusters to provide sufficient accuracy and resolution; therefore, it has become essential to ensure performance on these platforms. Many of today’s supercomputers contain a diverse set of computing architectures and require specific programming interfaces in order to obtain optimal efficiency. In an effort to avoid architecture-specific programming and maintain productivity across platforms, the ice-sheet modeling code known as MPAS-Albany Land Ice (MALI) uses high-level abstractions to integrate Trilinos libraries and the Kokkos programming model for performance portable code across a variety of different architectures. In this article, we analyze the performance portable features of MALI via a performance analysis on current CPU-based and GPU-based supercomputers. The analysis highlights not only the performance portable improvements made in finite element assembly and multigrid preconditioning within MALI with speedups between 1.26 and 1.82x across CPU and GPU architectures but also identifies the need to further improve performance in software coupling and preconditioning on GPUs. We perform a weak scalability study and show that simulations on GPU-based machines perform 1.24–1.92x faster when utilizing the GPUs. The best performance is found in finite element assembly, which achieved a speedup of up to 8.65x and a weak scaling efficiency of 82.6% with GPUs. We additionally describe an automated performance testing framework developed for this code base using a changepoint detection method. The framework is used to make actionable decisions about performance within MALI. We provide several concrete examples of scenarios in which the framework has identified performance regressions, improvements, and algorithm differences over the course of 2 years of development.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Enabling off-highway diesel engine downsizing and performance improvement using electrically assisted turbocharging

Internal combustion engine (ICE) downsizing through various turbocharging configurations is generally known by the powertrain design community as an effective means to reduce frictional losses, increase waste heat recovery, and improve fuel efficiency while increasing engine power density. However, often is the case that turbocharging strategies, including variable geometry turbochargers, and regulated two-stage turbochargers, incur the performance tradeoff between transient response and fuel economy (pumping losses) at high engine speeds. For off-highway vehicles having particularly transient and high-powered duty cycles, efforts to improve this tradeoff and increase operational flexibility have turned to evaluating various electrified air system architectures. In this study, a 4.5 L diesel-ICE configured with an electrically driven compressor (eBooster ® ) is placed in series with a conventional turbocharger and integrated into a 48 V mild-hybrid powertrain architecture. The objective of this powertrain configuration is to enable engine downsizing by 34%, replacing the current 6.8 L ICE platform with the hybridized 4.5 L ICE concept. The commercial 1-D simulation software GT-SUITE is used for powertrain system development and system optimization. Development and validation of the GT-SUITE model and air system controls is concurrently supported through experimental data collection. The simulation model development includes using machine learning methods for optimizing exhaust gas dilution, injection timing, and eBooster ® power to improve steady-state and transient brake-specific fuel consumption while minimizing criteria pollutant emissions. It was found that total specific fluid consumption over the standardized non-road transient engine duty cycle could be reduced by 18% over the current 6.8 L engine by using an optimized eBoosted 4.5 L engine. The hybridized 4.5 L engine concept concurrently showed sufficient transient response capability and nearly an order of magnitude reduction in duty cycle total soot production.

25 ENERGY STORAGE↗

DOE OSTI2020

Literature Review on the Theory and Measurement of Dry Sliding Friction of Metals

Understanding the friction behavior between two sliding bodies can inform the design of machines, processing of materials, and simulation of dynamic processes. Kinetic friction is a complex phenomenon that depends on a multitude of factors such as sliding velocity, normal force, contact area, surface roughness, material properties, lubrication conditions, and thermal effects. This literature review covers the major known effects of sliding velocity, normal load, and surface roughness on the measured kinetic friction coefficient in the context of microscopic friction phenomena. Classic macroscale friction models are reviewed to illustrate approaches for simulating friction behavior. Prominent experimental friction setups within the literature are discussed with respect to achievable velocity and pressure regimes. The background information gathered here will be used to inform experimental procedures and modeling strategies of the exploratory research (ER) project titled “Measurement of Dynamic Friction via Kolsky Bar” (20200418ER).

36 MATERIALS SCIENCE↗

DOE OSTI2020

Charged Wellbore Casing Controlled Source Electromagnetics (CWC-CSEM) for Reservoir Imaging and Monitoring (Final report)

This project addresses the needs of the U.S. Department of Energy (DOE) to develop advanced monitoring technologies and protocols to track the fate of subsurface carbon dioxide (CO2) plumes for carbon storage. Specifically, the project seeks to develop and test a unique and novel system of technologies consisting of electromagnetic data acquisition, coupled multiphysics imaging, and reservoir model enhancement to understand the migration and long-term distribution of CO2 in the subsurface. The overarching objective is to develop an integrated approach for long term monitoring of carbon storage. The two main components of the project include the methodology development and the test of the method at a field site. The methodology component consists of 1) developing the field procedure and protocol for collecting time-lapse controlled-source electromagnetic (CSEM) data with source electric current injected into the subsurface through wellbore casings; 2) building of background 3D electrical conductivity utilizing multiple sources of data such as supplemental surface transient EM (TEM) surveys, well-logs, and seismic structural information, for enhancing CSEM signal from reservoir depths; and 3) coupled multiphysics simulations and inversion of CSEM data constrained by production data and by structural information from seismic imaging of the reservoir and overlying formations. The testing component used the field site of Bell Creek Oil Field, which served both as a field laboratory for the method development as well as a test site to evaluate the CSEM signal strengths and the methodology developed in this research project. We have accomplished all the proposed tasks and developed the methodology as planned. These include the procedure for time-lapse CSEM data acquisition, data processing techniques, integration with 3D conductivity model building, fast reservoir simulation for history matching using machine learning, and interpreting CSEM data with coupling to the reservoir modeling. Collectively, the outcome of these tasks form a coherent workflow that can be applied to monitor dedicated carbon storage in saline reservoirs. The testing component evaluated the applicability and limitations of the method, and concluded that the method would be ideal for monitoring dedicated carbon storage sites utilizing saline reservoirs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Large-Scale Atomistic Simulations: Investigating Free Expansion

The experiment investigates free expansion of a supercritical fluid into a two-phase liquid-vapor coexistence region. A huge molecular dynamics simulation (6 billion Lennard-Jones atoms) was run on 5760 GPUs (33% of LLNL Sierra) using LAMMPS/Kokkos software. This improved visualization workflow and started preliminary simulations of aluminum using SNAP machine learning potential.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗