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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

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

Implementation of a hybrid particle code with a PIC description in r–z and a gridless description in ϕ into OSIRIS

For many plasma physics problems, three-dimensional and kinetic effects are very important. However, such simulations are very computationally intensive. Fortunately, there is a class of problems for which there is nearly azimuthal symmetry and the dominant three-dimensional physics is captured by the inclusion of only a few azimuthal harmonics. Recently, it was proposed [1] to model one such problem, laser wakefield acceleration, by expanding the fields and currents in azimuthal harmonics and truncating the expansion. The complex amplitudes of the fundamental and first harmonic for the fields were solved on an r–z grid and a procedure for calculating the complex current amplitudes for each particle based on its motion in Cartesian geometry was presented using a Marder's correction to maintain the validity of Gauss's law. In this paper, we describe an implementation of this algorithm into OSIRIS using a rigorous charge conserving current deposition method to maintain the validity of Gauss's law. We show that this algorithm is a hybrid method which uses a particles-in-cell description in r–z and a gridless description in ϕ. We include the ability to keep an arbitrary number of harmonics and higher order particle shapes. Examples for laser wakefield acceleration, plasma wakefield acceleration, and beam loading are also presented and directions for future work are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

An international survey of building energy codes and their implementation

Buildings are key to low-carbon development everywhere, and many countries have introduced building energy codes to improve energy efficiency in buildings. Yet, building energy codes can only deliver results when the codes are implemented. For this reason, studies of building energy codes need to consider implementation of building energy codes in a consistent and comprehensive way. This research identifies elements and practices in implementing building energy codes, covering codes in 22 countries that account for 70% of global energy demand from buildings. Access to benefits of building energy codes depends on comprehensive coverage of buildings by type, age, size, and geographic location; an implementation framework that involves a certified agency to inspect construction at critical stages; and independently tested, rated, and labeled building energy materials. Training and supporting tools are another element of successful code implementation, and their role is growing in importance, given the increasing flexibility and complexity of building energy codes. Some countries have also introduced compliance evaluation and compliance checking protocols to improve implementation. This article provides examples of practices that countries have adopted to assist with implementation of building energy codes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

An Algorithm of an X-ray Hit Allocation to a Single Pixel in a Cluster and Its Test-Circuit Implementation

An on-chip implementable algorithm for allocation of an X-ray photon imprint, called a hit, to a single pixel in the presence of charge sharing in a highly segmented pixel detector is described. Its proof-of-principle implementation is also given supported by the results of tests using a highly collimated X-ray photon beam from a synchrotron source. The algorithm handles asynchronous arrivals of X-ray photons. Activation of groups of pixels, comparisons of peak amplitudes of pulses within an active neighborhood and finally latching of the results of these comparisons constitute the three procedural steps of the algorithm. A grouping of pixels to one virtual pixel, that recovers composite signals and event driven strobes, to control comparisons of fractional signals between neighboring pixels are the actuators of the algorithm. The circuitry necessary to implement the algorithm requires an extensive inter-pixel connection grid of analog and digital signals, that are exchanged between pixels. A test-circuit implementation of the algorithm was achieved with a small array of 32 × 32 pixels and the device was exposed to an 8 keV highly collimated to a diameter of 3-μm X-ray beam. Furthermore, the results of these tests are given in this paper assessing physical implementation of the algorithm.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Implementing Ordinary Differential Equation Solvers in Rust Programming Language for Modeling Vehicle Powertrain Systems: Preprint

Efficient and accurate ordinary differential equation (ODE) solvers are necessary for powertrain and vehicle dynamics modeling. However, current commercial ODE solvers can be financially prohibitive, leading to a need for accessible, effective, open-source ODE solvers designed for powertrain modeling. Rust is a compiled programming language that has the potential to be used for fast and easy-to-use powertrain models, given its exceptional computational performance, robust package ecosystem, and short time required for modelers to become proficient. However, of the three commonly used (>3,000 downloads) packages in Rust with ODE solver capabilities, only one has more than four numerical methods implemented, and none are designed specifically for modeling physical systems. Therefore, the goal of the Differential Equation System Solver (DESS) was to implement accurate ODE solvers in Rust designed for the component-based problems often seen in powertrain modeling. DESS is a text-based software package that provides a flexible framework for building and solving systems of ODEs. This allows DESS to be included as a dependency for automotive powertrain models that require a variety of solvers and solver configurations. Seven explicit ODE solver methods have been implemented in DESS: Euler’s, Heun’s, midpoint, Ralston’s, classic Runge-Kutta, Bogacki-Shampine, and Cash-Karp. These represent five fixed-step methods and two adaptive-step methods. This paper shows that the solver implementations increase accuracy and computational efficiency compared to Euler's method when modeling a system of three thermal masses in Rust. DESS also includes features designed for modeling component-based physical systems. Users can define relationships between nodes in their system, which the package then translates into a system of equations, leading to simpler and more intuitive code. In the case of a three-thermal-mass system, the user can specify node thermal properties (e.g., thermal capacitance), how nodes are interconnected, and thermal conductance between nodes rather than providing a system of equations. The core contribution from this work is an open-source, text-based Rust package with ODE solvers for automotive powertrain modeling to support cost-free, fast, and accurate simulation.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2011

Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange

One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developed a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Optimized anion exchange column isolation of zirconium-89 (89Zr) from yttrium cyclotron target: Method development and implementation on an automated fluidic platform

Zirconium-89 (89Zr), produced by the (p,n) reaction from naturally monoisotopic yttrium (natY), is a promising positron emitting isotope for immunoPET imaging. Its long half-life of 78.4 h is sufficient for evaluating slow physiological processes. A prototype automated fluidic system, coupled to on-line and in-line detectors, has been constructed to facilitate development of new 89Zr purification methodologies. The highly reproducible reagent delivery platform and near-real time monitoring of column effluents allows for efficient method optimization. The separation of Zr from dissolved Y metal targets was evaluated using several anion exchange resins. Each resin was evaluated against its ability to quantitatively capture Zr from a load solution that is high in dissolved Y. The most appropriate anion exchange resin for this application was identified, and the separation method was optimized. The method is capable of a high Y decontamination factor (>105) and has been shown to separate Fe, an abundant contaminant in Y foils, from the 89Zr elution fraction. Finally, the performance of the method was evaluated using cyclotron bombarded Y foil targets. The separation method was shown to achieve >95% recovery of the 89Zr present in the foils. The 89Zr eluent, however, was in a chemical matrix not immediately conducive to labeling onto proteins. The main intent of this study was to develop a tandem column 89Zr purification process, wherein the anion exchange column method described here is the first separation in a dual-column purification process.

Zirconium-89, ImmunoPET, medical isotope, automati↗
DOE OSTI2018

Variable Time-Step Implementation for Rapid Quasi-Static Time-Series (QSTS) Simulations of Distributed PV

Distribution system analysis with high penetrations of distributed PV require quasi-static time-series (QSTS) analysis to model the variability introduced on the distribution system, but current QSTS algorithms are prohibitively burdensome and computationally intensive. This paper proposes a variable timestep algorithm to calculate the critical time periods when QSTS simulations should be solved at higher or lower time-resolution and to backtrack for any critical periods that were missed. This variable time-step solver is a new method of performing timeseries simulations with high accuracy while performing the simulation more than 50 times faster. The scalability of the algorithm is demonstrated using a real utility distribution system model with thousands of buses.

14 SOLAR ENERGY↗
DOE OSTI2019

RDMA vs. RPC for Implementing Distributed Data Structures

Distributed data structures are key to implementing scalable applications for scientific simulations and data analysis. In this paper we look at two implementation styles for distributed data structures: remote direct memory access (RDMA) and remote procedure call (RPC). We focus on operations that require individual accesses to remote portions of a distributed data structure, e.g., accessing a hash table bucket or distributed queue, rather than global operations in which all processors collectively exchange information. We look at the trade-offs between the two styles through microbenchmarks and a performance model that approximates the cost of each. The RDMA operations have direct hardware support in the network and therefore lower latency and overhead, while the RPC operations are more expressive but higher cost and can suffer from lack of attentiveness from the remote side. We also run experiments to compare the real-world performance of RDMA- and RPC-based data structure operations with the predicted performance to evaluate the accuracy of our model, and show that while the model does not always precisely predict running time, it allows us to choose the best implementation in the examples shown. We believe this analysis will assist developers in designing data structures that will perform well on current network architectures, as well as network architects in providing better support for this class of distributed data structures.

distributed data structures↗
DOE OSTI2024

Implement-Only Implementation of a Multi Pressure Rail System to an Agricultural Planter

Tightening emissions regulations and rising fuel costs have driven a desire across many industries for more efficient actuation systems. This is particularly true of the agricultural sector. An extremely common arrangement in this sector is the tractor and implement pairing, in which actuators on an implement are powered by a hydraulic supply system on the towing tractor. This arrangement complicates the development of energy efficient hydraulic systems, as many new system designs require modification of both machines to reap efficiency benefits. Past work by the authors’ team has demonstrated great potentials for Multi-Pressure-Rail (MPR) technology involving both the tractor and implement subsystems. However, applicability of this MPR technology in a more realistic scenario where only one vehicle is equipped with such technology was not addressed. This work proposes an implementation of the MPR technology to an agricultural planter that allows significant savings, while only modifying the implement machine. This is done by manipulating the load sense network of a stock tractor to set system pressures to those required by the MPR system. This greatly reduces the barrier to implementation of MPR technology in agriculture. The work begins by outlining the reference machine for the system, then reviews the MPR system working principle. After this, the proposed expansion to the MPR concept is laid out, and applied to the reference system. Finally, experimental validation is carried out, demonstrating on average 37% reduction in system power consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

SITCOMTN-162: Testing the implementation of Metadetection and Cell-Based Coadds on Abell 360 LSSTComCam data

The purpose of this technote is to test the technical quality of LSSTComCam commissioning data, specifically the Rubin_SV_38_7 field, by utilizing cell-based coadds and Metadetection by measuring the tangential and cross weak lensing shear profiles of the massive cluster Abell 360 (called A360 throughout the technote). The process entails generating the cell-based coadds for Metadetection to run on, identifying and removing cluster member galaxies, applying quality cuts, calibrating the shear measurements, and validation. Cell-based coadds and Metadetection are both currently in the process of being implemented within the LSST Science Pipelines at the time of this technote. There is substantial technical value in attempting a difficult measurement prior to full implementation. Measuring the tangential shear around A360 will showcase the current abilities of these algorithms, as well as highlight where work is still needed. As seen from the resulting shear profile of A360, the cell-based coadds and Metadetection are able to work in tandem to produce a shear catalog and resulting reduced shear profile. This technote is one part of a series studying A360 in order to both stress test the commissioning camera and demonstrate the technical capabilities of the Vera Rubin Observatory. We study the quality of the PSF modeling and impact it can have on cluster WL in [Combet et al., 2025], implementation of cell-based coadds and subsequent use for Metadetect [Sheldon et al., 2023] in this technote, photometric calibration in (in prep), source selection and photometric redshifts in [Adari et al., 2025], use of Anacal [Li et al., 2024] to produce a cluster shear profile in [Li et al., 2025], and background subtraction in this field and Fornax in [Zhou et al., 2025].

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Implementing NLO DGLAP evolution in parton showers

Here, we present a parton shower which implements the DGLAP evolution of parton densities and fragmentation functions at next-to-leading order precision up to effects stemming from local four-momentum conservation. The Monte-Carlo simulation is based on including next-to-leading order collinear splitting functions in an existing parton shower and combining their soft enhanced contributions with the corresponding terms at leading order. Soft double counting is avoided by matching to the soft eikonal. Example results from two independent realizations of the algorithm, implemented in the two event generation frameworks Pythia and Sherpa, illustrate the improved precision of the new formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Energy-efficient Mott activation neuron for full-hardware implementation of neural networks

To circumvent the von Neumann bottleneck, substantial progress has been made towards in-memory computing with synaptic devices. However, compact nanodevices implementing non-linear activation functions are required for efficient full-hardware implementation of deep neural networks. Here, in this work, we present an energy-efficient and compact Mott activation neuron based on vanadium dioxide and its successful integration with a conductive bridge random access memory (CBRAM) crossbar array in hardware. The Mott activation neuron implements the rectified linear unit function in the analogue domain. The neuron devices consume substantially less energy and occupy two orders of magnitude smaller area than those of analogue complementary metal–oxide semiconductor implementations. The LeNet-5 network with Mott activation neurons achieves 98.38% accuracy on the MNIST dataset, close to the ideal software accuracy. We perform large-scale image edge detection using the Mott activation neurons integrated with a CBRAM crossbar array. Our findings provide a solution towards large-scale, highly parallel and energy-efficient in-memory computing systems for neural networks.

electrical and electronic engineering↗
DOE OSTI2018

Trial Implementation of a Multihazard Risk Assessment Framework for High-Impact Low-Frequency Power Grid Events

The Pacific Northwest National Laboratory developed a risk framework for modeling high-impact, low-frequency power grid events to support risk-informed decisions. In this research article, we briefly recap the framework and demonstrate its implementation for seismic and geomagnetic hazards using a benchmark reliability test system. We describe integration of a collection of models implemented to perform hazard analysis, fragility evaluation, consequence estimation and post-event restoration. We demonstrate the value of the framework as a multi-hazard power grid risk assessment and management tool. The research will benefit transmission planners and emergency planners by improving their ability to maintain a resilient grid infrastructure against impacts from major events.

power grid, risk assessment, seismic hazard, dynam↗
DOE OSTI2014

The first clinical implementation of electromagnetic transponder-guided MLC tracking

Purpose: We report on the clinical process, quality assurance, and geometric and dosimetric results of the first clinical implementation of electromagnetic transponder-guided MLC tracking which occurred on 28 November 2013 at the Northern Sydney Cancer Centre. Methods: An electromagnetic transponder-based positioning system (Calypso) was modified to send the target position output to in-house-developed MLC tracking code, which adjusts the leaf positions to optimally align the treatment beam with the real-time target position. Clinical process and quality assurance procedures were developed and performed. The first clinical implementation of electromagnetic transponder-guided MLC tracking was for a prostate cancer patient being treated with dual-arc VMAT (RapidArc). For the first fraction of the first patient treatment of electromagnetic transponder-guided MLC tracking we recorded the in-room time and transponder positions, and performed dose reconstruction to estimate the delivered dose and also the dose received had MLC tracking not been used. Results: The total in-room time was 21 min with 2 min of beam delivery. No additional time was needed for MLC tracking and there were no beam holds. The average prostate position from the initial setup was 1.2 mm, mostly an anterior shift. Dose reconstruction analysis of the delivered dose with MLC tracking showed similar isodose and target dose volume histograms to the planned treatment and a 4.6% increase in the fractional rectal V{sub 60}. Dose reconstruction without motion compensation showed a 30% increase in the fractional rectal V{sub 60} from that planned, even for the small motion. Conclusions: The real-time beam-target correction method, electromagnetic transponder-guided MLC tracking, has been translated to the clinic. This achievement represents a milestone in improving geometric and dosimetric accuracy, and by inference treatment outcomes, in cancer radiotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

A Vortex Step Method for Nonlinear Airfoil Polar Data as Implemented in KiteAeroDyn: Preprint

This paper summarizes the underlying theory in the recently developed KiteAeroDyn (KiteAD) module, which is part of KiteFAST (KiteFAST), a numerical simulation tool that is currently being developed at the NREL. KiteFAST is intended for the simulation of airborne wind energy systems (e.g., energy kites). KiteAD implements an innovative vortex step method for the calculation of aerodynamic loads on all of the lifting surfaces of the kite, which is capable of accounting for two-dimensional viscous effects through the use of nonlinear airfoil polars. Considering nonlinear airfoil polar data allows for the modeling of flap or other moving-surface deflections, as well as for the modelling of inflow conditions with larger angles angles of attack. From preliminary verification against other existing codes that can solve for lift distribution on lifting surfaces, the results of the newly implemented method proved to be numerically robust and computationally inexpensive, thus ideal for aeroelastic design and analysis applications.

17 WIND ENERGY↗