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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multiscale Molecular Dynamics Simulations: Accelerating Conformational Sampling of Biomolecular Systems by Iterating All-Atom and Coarse-Grained Simulations

We developed the atomistic-coarse-grained multiscale MD simulation method in the OpenMM simulation package by iterating between the all-atom (AA) and coarse-grained (CG) MD simulations to enhance the sampling of biomolecular conformations. As the free energy surfaces are flattened during CG MD simulations, we can accelerate the transitions between different low-energy conformations. The AA-CG-AA cycles are repeated, facilitating the accelerated sampling of biomolecular conformations at a CG level, while the finer atomistic interactions are refined with AA simulators.

Do, Hung Nguyen↗
DOE OSTI2026

Iterative ML and Experiments for Emerging VOCs

SAND2026-17074O Iterative ML and Experiments for Emerging VOCs is a tool that analyzes and predicts the behaviors of SARS-CoV-2 variants. It processes experimental data on ACE2 (the receptor for the SARS-CoV-2 virus that allows it to infect the cell) and antibody binding using machine learning models, including neural networks, to forecast ACE2 interactions and variant expression. The tool employs transfer learning and global epistasis modeling, integrating public datasets with proprietary data to enhance prediction accuracy. Additionally, it fits concentration-response curves to determine dissociation constants and generates visualizations to support research findings, thereby aiding in the identification of new antibodies for emerging variants of concern. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Sheffield, Thomas [Sandia National Lab. (SNL-NM), ↗
DOE OSTI2015

Numerical Analysis of Coolant Flow and Heat Transfer in ITER Diagnostic First Wall

We performed numerical simulations of the ITER Diagnostic First Wall (DFW) using ANSYS workbench. During operation DFW will include solid main body as well as liquid coolant. Thus thermal and hydraulic analysis of the DFW was performed using conjugated heat transfer approach, in which heat transfer was resolved in both solid and liquid parts, and simultaneously fluid dynamics analysis was performed only in the liquid part. This approach includes interface between solid and liquid part of the systemAnalysis was performed using ANSYS CFX software. CFX software allows solution of heat transfer equations in solid and liquid part, and solution of the flow equations in the liquid part. Coolant flow in the DFW was assumed turbulent and was resolved using Reynolds averaged Navier-Stokes equations with Shear Stress Transport turbulence model. Meshing was performed using CFX method available within ANSYS. The data cloud for thermal loading consisting of volumetric heating and surface heating was imported into CFX Volumetric heating source was generated using Attila software. Surface heating was obtained using radiation heat transfer analysis. Our results allowed us to identify areas of excessive heating. Proposals for cooling channel relocation were made. Additional suggestions were made to improve hydraulic performance of the cooling system.

42 ENGINEERING↗
DOE OSTI2024

Stochastic minibatch approach to the ptychographic iterative engine

The ptychographic iterative engine (PIE) is a widely used algorithm that enables phase retrieval at nanometer-scale resolution over a wide range of imaging experiment configurations. By analyzing diffraction intensities from multiple scanning locations where a probing wavefield interacts with a sample, the algorithm solves a difficult optimization problem with constraints derived from the experimental geometry as well as sample properties. The effectiveness at which this optimization problem is solved is highly dependent on the ordering in which we use the measured diffraction intensities in the algorithm, and random ordering is widely used due to the limited ability to escape from stagnation in poor-quality local solutions. In this study, we introduce an extension to the PIE algorithm that uses ideas popularized in recent machine learning training methods, in this case minibatch stochastic gradient descent. Our results demonstrate that these new techniques significantly improve the convergence properties of the PIE numerical optimization problem.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

teemi: An open-source literate programming approach for iterative design-build-test-learn cycles in bioengineering

Synthetic biology dictates the data-driven engineering of biocatalysis, cellular functions, and organism behavior. Integral to synthetic biology is the aspiration to efficiently find, access, interoperate, and reuse high-quality data on genotype-phenotype relationships of native and engineered biosystems under FAIR principles, and from this facilitate forward-engineering strategies. However, biology is complex at the regulatory level, and noisy at the operational level, thus necessitating systematic and diligent data handling at all levels of the design, build, and test phases in order to maximize learning in the iterative design-build-test-learn engineering cycle. To enable user-friendly simulation, organization, and guidance for the engineering of biosystems, we have developed an open-source python-based computer-aided design and analysis platform operating under a literate programming user-interface hosted on Github. The platform is called teemi and is fully compliant with FAIR principles. In this study we apply teemi for i) designing and simulating bioengineering, ii) integrating and analyzing multivariate datasets, and iii) machine-learning for predictive engineering of metabolic pathway designs for production of a key precursor to medicinal alkaloids in yeast. The teemi platform is publicly available at PyPi and GitHub.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Understanding the Quadrupole Mass Filter and Testing a High-Resolution QMS RGA for ITER

A common type of residual gas analyzer is the quadrupole mass spectrometer. One of the main components within this instrument is a mass filter known as the quadrupole. It is responsible for the selective throughput of the ionized gas particles - by ascending mass number - prior to ion impacts on the analyzer (or detector) surface from which the ion current signal is generated for processing. However, the quadrupole is not fully described in relation to the electric field characteristics and the function as an ion mass separator. This paper describes the basic origins of the electrical design, the intricate assembly criteria, and performance of the quadrupole within the spectrometer. A specialized quadrupole mass spectrometer is part of a configuration for a diagnostic gas analyzer system planned for ITER, a fusion research machine. It has a verified capability, essential as a diagnostic criterion for this reactor project, to successfully deconvolute the mass signals of Helium-4 and deuterium (reactor fuel exhaust gases, separated by only 0.026 atomic mass units), down to a relative three-percent concentration of the former gas. The associated preliminary testing, performed at the Oak Ridge National Laboratory, is also addressed. Finally, one of the key parameters used to express gas concentration, the relative sensitivity factor, will be explained, including an evaluation of dependency on other variables.

Marcus, Chris [ORNL] (ORCID:0000000190139636)↗
DOE OSTI2024

Energy Efficient Streaming Time Series Classification with Attentive Power Iteration

Efficiently processing time series data streams in real-time on resource-constrained devices offers significant advantages in terms of enhanced computational energy efficiency and reduced time-related risks. We introduce an innovative streaming time series classification network that utilizes attentive power iteration, enabling real-time processing on resource-constrained devices. Our model continuously updates a compact representation of the entire time series, enhancing classification accuracy while conserving energy and processing time. Notably, it excels in streaming scenarios without requiring complete time series access, enabling swift decisions. Experimental results show that our approach excels in classification accuracy and energy efficiency, with over 70% less consumption and threefold faster task completion than benchmarks. This work advances real-time responsiveness, energy conservation, and operational effectiveness for constrained devices, contributing to optimizing various applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Iterative Strategies for Aftershock Classification in Automatic Seismic Processing Pipelines

We report aftershock sequences following very large earthquakes present enormous challenges to near-real-time generation of seismic bulletins. The increase in analyst resources needed to relocate an inflated number of events is compounded by failures of phase-association algorithms and a significant deterioration in the quality of underlying, fully automatic event bulletins. Current processing pipelines were designed a generation ago, and, due to computational limitations of the time, are usually limited to single passes over the raw data. With current processing capability, multiple passes over the data are feasible. Processing the raw data at each station currently generates parametric data streams that are then scanned by a phase-association algorithm to form event hypotheses. We consider the scenario in which a large earthquake has occurred and propose to define a region of likely aftershock activity in which events are detected and accurately located, using a separate specially targeted semiautomatic process. This effort may focus on so-called pattern detectors, but here we demonstrate a more general grid-search algorithm that may cover wider source regions without requiring waveform similarity. Given many well-located aftershocks within our source region, we may remove all associated phases from the original detection lists prior to a new iteration of the phase-association algorithm. We provide a proof-of-concept example for the 2015 Gorkha sequence, Nepal, recorded on seismic arrays of the International Monitoring System. Even with very conservative conditions for defining event hypotheses within the aftershock source region, we can automatically remove about half of the original detections that could have been generated by Nepal earthquakes and reduce the likelihood of false associations and spurious event hypotheses. Lastly, further reductions in the number of detections in the parametric data streams are likely, using correlation and subspace detectors and/or empirical matched field processing.

58 GEOSCIENCES↗
DOE OSTI2012

Perturbative Study of Energetic Particle Redistribution by Alfven Eigenmodes in ITER

The modification of particle distributions by magnetohydrodynamic modes is an important topic for magnetically confined plasmas. Low amplitude modes are known to be capable of producing significant modification of injected neutral beam profiles. Flattening of a distribution due to phase mixing in an island or due to portions of phase space becoming stochastic is a process extremely rapid on the time scale of an experiment. In this paper we examine the effect of toroidal Alfven eigenmodes (TAE) and reversed shear Alfven eigenmodes (RSAE) in ITER on alpha particle and injected beam distributions using theoretically predicted mode amplitudes. It is found that for the equilibrium of a hybrid scenario even at ten times the predicted saturation level the modes have negligible effect on these distributions. A strongly reversed shear (or advanced) scenario, having a spectrum of modes that are much more global, is somewhat more susceptible to induced loss due to mode resonance, with alpha particle losses of over one percent with predicted amplitudes and somewhat larger with the assistance of toroidal field ripple. The elevated q profile contributes to stronger TAE (RSAE) drive and more unstable modes. An analysis of the existing mode-particle resonances is carried out to determine which modes are responsible for the profile modification and induced loss. We find that losses are entirely due to resonance with the counter-moving and trapped particle populations, with co-moving passing particles participating in resonances only deep within the plasma and not leading to loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

US NDC Modernization Iteration E1 Prototyping Report: Common Object Interface

During the first iteration of the US NDC Modernization Elaboration phase (E1), the SNL US NDC modernization project team completed an initial survey of applicable COTS solutions, and established exploratory prototyping related to the Common Object Interface (COI) in support of system architecture definition. This report summarizes these activities and discusses planned follow-on work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

US NDC Modernization Iteration E1 Prototyping Report: Processing Control Framework

During the first iteration of the US NDC Modernization Elaboration phase (E1), the SNL US NDC modernization project team developed an initial survey of applicable COTS solutions, and established exploratory prototyping related to the processing control framework in support of system architecture definition. This report summarizes these activities and discusses planned follow-on work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

US NDC Modernization Iteration E2 Prototyping Report: OSD & PC Software Infrastructure

During the second iteration of the US NDC Modernization Elaboration phase (E2), the SNL US NDC Modernization project team completed follow-on COTS surveys & exploratory prototyping related to the Object Storage & Distribution (OSD) mechanism, and the processing control software infrastructure. This report summarizes the E2 prototyping work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

US NDC Modernization Iteration E1 Prototyping Report: User Interface Framework

During the first iteration of the US NDC Modernization Elaboration phase (E1), the SNL US NDC modernization project team completed an initial survey of applicable COTS solutions, and established exploratory prototyping related to the User Interface Framework (UIF) in support of system architecture definition. This report summarizes these activities and discusses planned follow-on work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Anderson Acceleration for Fixed-Point Iterations

The purpose of this grant was to support research on acceleration methods for fixed-point iterations, with applications to computational frameworks and simulation problems that are of interest to DOE.

43 PARTICLE ACCELERATORS↗