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DOE OSTI2022

Memory access optimization for particle operations in computational fluid dynamics-discrete element method simulations

Computational Fluid Dynamics - Discrete Element Method is used to model gas-solid systems in several applications in energy, pharmaceutical and petrochemical industries. Computational performance bottlenecks often limit the problem sizes that can be simulated at industrial scale. The data structures used to store several millions of particles in such large-scale simulations have a large memory footprint that does not fit into the processor cache hierarchies on current high-performance-computing platforms, leading to reduced computational performance. This paper specifically addresses this aspect of memory access bottlenecks in industrial scale simulations. The use of space-filling curves to improve memory access patterns is described and their impact on computational performance is quantified in both shared and distributed memory parallelization paradigms. The Morton space filling curve applied to uniform grids and k-dimensional tree partitions are used to reorder the particle data-structure thus improving spatial and temporal locality in memory. The performance impact of these techniques when applied to two benchmark problems, namely the homogeneous-cooling-system and a fluidized-bed, are presented. We report these optimization techniques lead to approximately two-fold performance improvement in particle focused operations such as neighbor-list creation and data-exchange, with ~ 1.5 times overall improvement in a fluidization simulation with 1.27 million particles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Large Language Model for Validation, Optical Calibration, and Learning (VOCAL) Distributed Temperature Sensing Interface

Distributed temperature sensing (DTS) using fiber optic sensors (FOS) offers a promising method for temperature measurements in advanced reactors, such as sodium fast reactors and molten salt cooled reactors. To support the calibration and validation of DTS measurements, Argonne National Laboratory developed the Validation, Optical Calibration, and Learning (VOCAL) software package. This report describes the integration of a local large language model (LLM) with a retrieval-augmented generation (RAG) system into the VOCAL interface to serve as an interactive user assistant. The LLM framework enhances the VOCAL platform’s accessibility to users by explaining interface components, clarifying inputs and outputs, and answering user queries dynamically in real-time. The accuracy of the LLM assistant performance was evaluated with 20 queries regarding the interface and its parameters using experimental data from the Thermal Hydraulic Experimental Test Article (THETA) facility. Results demonstrate that the LLM achieved a 95% accuracy rate, with a BERTScore of 0.8816 and SBERT value of 0.7417. Furthermore, validation of the RAG system within the LLM framework showed optimal accuracy with k-values between 1 and 2 using the k-refinement convergence test. The prompt perturbation analysis demonstrated good initial consistency for the RAG system, exhibiting the highest accuracy under punctuation variations and the greatest sensitivity under query reordering. Notably, the model’s errors were limited to data retrieval failures rather than factual hallucinations, reinforcing its baseline reliability. The integration of LLM provides a highly accurate, userfriendly enhancement to the VOCAL platform without disrupting its core computational capabilities for FOS calibration and validation.

Hong, Evan↗

DOE OSTI2023

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

The growing demand for room-temperature ionic liquids (RTILs) for energy applications necessitates the development of an efficient screening platform. Here, in this study, we successfully developed a fully automated high-throughput RTIL screening platform specifically designed for assessing ionic conductivity. By utilizing the 96 wells of a microtiter plate as individual electrolysis cells, we measured the ionic conductivity of 22 different RTILs, encompassing various combinations of cations and anions, and benchmarked the values with existing literature. We also employed the screening platform to investigate the conductivities of RTIL mixtures with a nonaqueous solvent, ethylene glycol (EG). Specific combinations of RTILs with EG result in approximately 200% enhancement in the conductivity values compared to the pure RTILs. To understand the underlying mechanisms responsible for this enhancement, we developed a theoretical framework for ionic conductivity that considers factors such as the degree of dissociation, viscous forces, and molal volume of the RTIL-EG mixtures. The optimized electrolyte mixture was then employed in the migration-assisted moisture gradient (MAMG) CO 2 capture process to study the effects of improved ionic conductivity on the energy efficiency of the process. Notably, the enhanced conductivity of the RTIL-EG mixture led to a nearly 50% reduction in energy consumption for capturing CO 2 . These outcomes highlight the effectiveness of our strategy in screening RTILs and improving existing processes. Moreover, this fully automated high-throughput setup, combined with the developed theoretical framework, provides a comprehensive platform for screening and studying RTIL mixtures with different solvents, enabling their application in various fields.

25 ENERGY STORAGE↗

DOE OSTI2021

Mapping Conductance and Switching Behavior of Graphene Devices In Situ

Graphene is proposed for use in various nanodevice designs, many of which harness emergent quantum properties for device functionality. However, visualization, measurement, and manipulation become nontrivial at nanometer and atomic scales, representing a significant challenge for device fabrication, characterization, and optimization at length scales where quantum effects emerge. Herein, proof of principle results at the crossroads between 2D nanoelectronic devices, e-beam-induced modulation, and imaging with secondary electron e-beam induced currents (SEEBIC) is presented. A device platform compatible with scanning transmission electron microscopy investigations is introduced. Then how the SEEBIC imaging technique can be used to visualize conductance and connectivity in single layer graphene nanodevices, even while supported on a thicker substrate (conditions under which conventional imaging fails) is shown. Finally, it is shown that the SEEBIC imaging technique can detect subtle differences in charge transport through time in nonohmic graphene nanoconstrictions indicating the potential to reveal dynamic electronic processes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Two-well injector direct-phonon terahertz quantum cascade lasers

We present an experimental study on a terahertz quantum cascade laser (THz QCL) design that combines both two-well injector and direct-phonon scattering schemes, i.e., a so-called two-well injector direct-phonon design. As a result of the two-well injector direct-phonon scheme presented here, the lasers benefit from both a direct phonon scattering scheme for the lower laser level depopulation and a setback for the doping profile that reduces the overlap of the doped region with active laser states. Additionally, our design also has efficient isolation of the active laser levels from excited and continuum states as indicated by negative differential resistance behavior all the way up to room temperature. This scheme serves as a good platform for improving the temperature performance of THz QCLs as indicated by the encouraging temperature performance results of the device with a relatively high doping level of 7.56 × 10 10 cm −2 and T max ∼ 167 K. With the right optimization of the molecular beam epitaxy growth and interface quality, the injection coupling strength, and the doping density and its profile, the device could potentially reach higher temperatures than the latest records reached for the maximum operating temperature (T max ) of THz QCLs.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

A Sparse Distributed Gigascale Resolution Material Point Method

In this paper, we present a four-layer distributed simulation system and its adaptation to the Material Point Method (MPM). The system is built upon a performance portable C++ programming model targeting major High-Performance-Computing (HPC) platforms. A key ingredient of our system is a hierarchical block-tile-cell sparse grid data structure that is distributable to an arbitrary number of Message Passing Interface (MPI) ranks. We additionally propose strategies for efficient dynamic load balance optimization to maximize the efficiency of MPI tasks. Our simulation pipeline can easily switch among backend programming models, including OpenMP and CUDA, and can be effortlessly dispatched onto supercomputers and the cloud. Finally, we construct benchmark experiments and ablation studies on supercomputers and consumer workstations in a local network to evaluate the scalability and load balancing criteria. We demonstrate massively parallel, highly scalable, and gigascale resolution MPM simulations of up to 1.01 billion particles for less than 323.25 seconds per frame with 8 OpenSSH-connected workstations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Inference-Engine v0.1.0

Given a pre-trained neural network, Inference-Engine performs maps network inputs to outputs by executing the forward pass through the provided network. Although the predominant programming language for machine-learning is Python, most high-performance computing (HPC) applications are written in Fortran, C, or C++. Inference-Engine aims to support HPC programs and is written in Fortran, a language with a large feature set supporting interoperability with C. This software exposes concurrency in a portable way by using standard language features that some modern Fortran compilers can exploit with various optimizations, including offloading computation to a Graphics Processing Unit (GPU). In particular, this software makes extensive use of Fortran's "do concurrent" parallel loop construct, implicitly parallel array statements, and pure procedures that can be invoked inside "do concurrent" blocks. Inference-Engine also supports dynamic choice of inference methods at runtime. Two current options include one method that uses Fortran's "dot_product" intrinsic function inside "do concurrent" blocks and another method that instead uses Fortran' "matmul" array intrinsic function. We plan to investigate automatic compiler offloading of "do concurrent" calculations to GPUs and compile-time substitution of optimized libraries such as the Basic Linear Algebra Library (BLAS) for "matmul" invocations. We also envision the potential for the choice of which method to use could happen at program launch based on in situ performance measurements on any given platform.

Rouson, Damian↗

DOE OSTI2025

Quantum Software Engineering (Dagstuhl Seminar 24512)

The Dagstuhl Seminar 24512 on "Quantum Software Engineering" was held from December 15 to 20, 2024. It brought together 26 participants from industry and academia from 13 different countries, including senior and junior researchers as well as practitioners in the field of Quantum Software Engineering. The aim of the seminar was to advance software engineering methods and tools for the engineering of hybrid quantum systems by promoting personal interaction and open discussion among researchers who are already working in this emerging area of knowledge. The first day of the seminar was devoted to the topic "When software engineering meets quantum mechanics", while the second day focused on "Quantum software engineering and its challenges." During both days, 16 invited presentations were given. The rest of the seminar was organized into three working groups to address the topics "Quantum Software Design, Modelling and Architecturing", "Adaptive Hybrid Quantum Systems", and "Quantum Software Quality Assurance". The seminar was a very fruitful experience for all participants both in terms of scientific outcomes and in terms of the personal relationships that were generated to jointly address future experiences.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1984

Intelligent interfaces for tactical airborne platforms

Enhanced capabilities of tactical airborne platforms have resulted in increased number of aircrew tasks, greater task complexity, and increased time-stress in task performance. Embedded intelligence in the aircrew-vehicle interface (AVI) can help alleviate aircrew workload and enhance aircrew performance by: (1) optimizing the exchange of information between the aircrew and the onboard automation; and (2) adaptively allocating functions between aircrew and automation in response to situational demands. Intelligent interface issues are addressed in this report such as: (1) how to ensure that the aircrew can cope with the information influx; (2) how to present/portray both situational and internal status information; (3) how to allocate functions between the aircrew and the onboard automation; and (4) how to explain reasoning processes employed by onboard intelligence to the aircrew.

Madni, A.↗

NASA NTRS1990

Microspacecraft and Earth observation: Electrical field (ELF) measurement project

The Utah State University space system design project for 1989 to 1990 focuses on the design of a global electrical field sensing system to be deployed in a constellation of microspacecraft. The design includes the selection of the sensor and the design of the spacecraft, the sensor support subsystems, the launch vehicle interface structure, on board data storage and communications subsystems, and associated ground receiving stations. Optimization of satellite orbits and spacecraft attitude are critical to the overall mapping of the electrical field and, thus, are also included in the project. The spacecraft design incorporates a deployable sensor array (5 m booms) into a spinning oblate platform. Data is taken every 0.1 seconds by the electrical field sensors and stored on-board. An omni-directional antenna communicates with a ground station twice per day to down link the stored data. Wrap-around solar cells cover the exterior of the spacecraft to generate power. Nine Pegasus launches may be used to deploy fifty such satellites to orbits with inclinations greater than 45 deg. Piggyback deployment from other launch vehicles such as the DELTA 2 is also examined.

Olsen, Tanya↗

NASA NTRS1991

Operator-assisted planning and execution of proximity operations subject to operational constraints

Future multi-vehicle operations will involve multiple scenarios that will require a planning tool for the rapid, interactive creation of fuel-efficient trajectories. The planning process must deal with higher-order, non-linear processes involving dynamics that are often counter-intuitive. The optimization of resulting trajectories can be difficult to envision. An interaction proximity operations planning system is being developed to provide the operator with easily interpreted visual feedback of trajectories and constraints. This system is hosted on an IRIS 4D graphics platform and utilizes the Clohessy-Wiltshire equations. An inverse dynamics algorithm is used to remove non-linearities while the trajectory maneuvers are decoupled and separated in a geometric spreadsheet. The operator has direct control of the position and time of trajectory waypoints to achieve the desired end conditions. Graphics provide the operator with visualization of satisfying operational constraints such as structural clearance, plume impingement, approach velocity limits, and arrival or departure corridors. Primer vector theory is combined with graphical presentation to improve operator understanding of suggested automated system solutions and to allow the operator to review, edit, or provide corrective action to the trajectory plan.

Grunwald, Arthur J.↗

NASA NTRS1999

ACTS 118x: High Speed TCP Interoperability Testing

With the recent explosion of the Internet and the enormous business opportunities available to communication system providers, great interest has developed in improving the efficiency of data transfer over satellite links using the Transmission Control Protocol (TCP) of the Internet Protocol (IP) suite. The NASA's ACTS experiments program initiated a series of TCP experiments to demonstrate scalability of TCP/IP and determine to what extent the protocol can be optimized over a 622 Mbps satellite link. Through partnerships with the government technology oriented labs, computer, telecommunication, and satellite industries NASA Glenn was able to: (1) promote the development of interoperable, high-performance TCP/IP implementations across multiple computing / operating platforms; (2) work with the satellite industry to answer outstanding questions regarding the use of standard protocols (TCP/IP and ATM) for the delivery of advanced data services, and for use in spacecraft architectures; and (3) conduct a series of TCP/IP interoperability tests over OC12 ATM over a satellite network in a multi-vendor environment using ACTS. The experiments' various network configurations and the results are presented.

Brooks, David E.↗

NASA NTRS2019

Evolution and Impact of Saturn V on Space Launch System from a Guidance, Navigation, and Mission Analysis Perspective

The Saturn V launch vehicle represented a jump in capability for heavy lift launch vehicles, enabling the Lunar Orbit Rendezvous approach to planetary exploration employed by the Apollo program 50 years ago. Following Apollo, and the development of the Space Transportation System, the NASA space exploration program shifted focus from lunar exploration to long-term, sustained, re-usable access to Low Earth Orbit. With the recent focus of NASA on the Artemis program and continued exploration of cislunar space as a precursor to Martian exploration, the shift has swung back to heavy lift capability. To meet this need, NASA has developed the Space Launch System. While the vehicle is a new design, it is heavily influenced by the engineering solutions and approach used on the Saturn V while taking advantage of the state of the art of launch vehicle design. The approach to abort, for example, shares many familiarities with the triggers and concept of operations used on Saturn V. Analysis approaches to dispersed trajectory performance are also very similar, but advances in computing technology have enabled a much more expanded set of inputs that can be modelled and assessed in a rapid manner. Additionally, guided flight algorithms share similar first principles but have expanded to include day of launch wind information. Trajectory optimization has also advanced significantly due to the availability of computing resources, but similar maneuvers and profiles are flown across both vehicles. Also, while the approach of onboard inertial navigation has been maintained between the two programs, the shift from platform to strapdown systems enables reduced complexity in the system design while maintaining required performance. As described, the Space Launch System is the evolution of NASA launch vehicle designs, owing a large heritage to the Saturn vehicle program and incorporating advances in propulsion systems, avionics, computing, and sensor technology over the past 50 years.

Ahmad, Naeem↗

DOE OSTI2018

Energy Systems Integration: NREL + EATON

Electrification of transportation fleets provides an opportunity for optimizing multiple distributed energy resource (DER) technologies, such as solar and energy storage. NREL is partnering with Eaton to evaluate control strategies for managing electric bus (E-bus) fleets for grid services. The project team will develop a replicable platform for evaluating EV fleet management and quantifying benefits from grid services.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Partner with a Third-Party Delivery Service or Not? A Prediction-and-Decision Tool for Restaurants Facing Takeout Demand Surges During a Pandemic

Amidst the COVID-19 pandemic, restaurants become more reliant on no-contact pick-up or delivery ways for serving customers. As a result, they need to make tactical planning decisions such as whether to partner with online platforms, to form their own delivery team, or both. In this paper, we develop an integrated prediction-decision model to analyze the profit of combining the two approaches and to decide the needed number of drivers under stochastic demand. We first use the susceptible-infected-recovered (SIR) model to forecast future infected cases in a given region and then construct an autoregressive-moving-average (ARMA) regression model to predict food-ordering demand. Using predicted demand samples, we formulate a stochastic integer program to optimize food delivery plans. We conduct numerical studies using COVID-19 data and food-ordering demand data collected from local restaurants in Nuevo Leon, Mexico, from April to October 2020, to show results for helping restaurants build contingency plans under rapid market changes. Our method can be used under unexpected demand surges, various infection/vaccination status, and demand patterns. Here, our results show that a restaurant can benefit from partnering with third-party delivery platforms when (i) the subscription fee is low, (ii) customers can flexibly decide whether to order from platforms or from restaurants directly, (iii) customers require more efficient delivery, (iv) average delivery distance is long, or (v) demand variance is high.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1997

Utility of BRDF Models for Estimating Optimal View Angles in Classification of Remotely Sensed Images

Statistical classification of remotely sensed images attempts to discriminate between surface cover types on the basis of the spectral response recorded by a sensor. It is well known that surfaces reflect incident radiation as a function of wavelength producing a spectral signature specific to the material under investigation. Multispectral and hyperspectral sensors sample the spectral response over tens and even hundreds of wavelength bands to capture the variation of spectral response with wavelength. Classification algorithms then exploit these differences in spectral response to distinguish between materials of interest. Sensors of this type, however, collect detailed spectral information from one direction (usually nadir); consequently, do not consider the directional nature of reflectance potentially detectable at different sensor view angles. Improvements in sensor technology have resulted in remote sensing platforms capable of detecting reflected energy across wavelengths (spectral signatures) and from multiple view angles (angular signatures) in the fore and aft directions. Sensors of this type include: the moderate resolution imaging spectroradiometer (MODIS), the multiangle imaging spectroradiometer (MISR), and the airborne solid-state array spectroradiometer (ASAS). A goal of this paper, then, is to explore the utility of Bidirectional Reflectance Distribution Function (BRDF) models in the selection of optimal view angles for the classification of remotely sensed images by employing a strategy of searching for the maximum difference between surface BRDFs. After a brief discussion of directional reflect ante in Section 2, attention is directed to the Beard-Maxwell BRDF model and its use in predicting the bidirectional reflectance of a surface. The selection of optimal viewing angles is addressed in Section 3, followed by conclusions and future work in Section 4.

Valdez, P. F.↗

DOE OSTI2019

Optimum Planning for Inductively Charged On-Demand Automated Electric Shuttles at Greenville, South Carolina

Wireless charging technology presents perfect fits for autonomous electric vehicles for realizing a fully automated system (vehicle and charger). This paper presents a planning optimization analysis for a pilot project of in-route wireless charging infrastructure serving fixed-route on-demand shared automated electric shuttles (SAESs) at Greenville, South Carolina, USA. A single-objective non-linear integer planning optimization problem is formulated. A comprehensive cost function representing the inductively charged SAESs is developed, considering road construction, power electronics and materials, traction battery, and installation costs. The optimization problem is solved to determine the best combination of the system key design parameters (number and allocations of wireless chargers, charging power level, track length and on-board battery capacity) that show the most cost-effective solution and allow the SAESs realizing charge sustaining operation. The planning platform incorporates representative simulated traffic data (drive cycles and routes) for four SAESs at Greenville project using the Simulation of Urban Mobility (SUMO) tool. These data are fed to a vehicle powertrain model and a wireless charger power model to predict the battery power, energy and state-of-charge (SOC) profiles, which are provided to the search algorithm to assess the design objectives under specific constraints. The results indicated that implementing wireless charging at a few designated stops for fixed-route SAESs with proper design allows the vehicles realizing charge sustaining operation, infinite range and zero recharge downtime, with a significant reduction in the on-board battery (36 % ) and road coverage (69%), at minimum cost.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2003

Optimization of Ocean Color Algorithms: Application to Satellite Data Merging

The objective of our program is to develop and validate a procedure for ocean color data merging which is one of the major goals of the SIMBIOS project. The need for a merging capability is dictated by the fact that since the launch of MODIS on the Terra platform and over the next decade, several global ocean color missions from various space agencies are or will be operational simultaneously. The apparent redundancy in simultaneous ocean color missions can actually be exploited to various benefits. The most obvious benefit is improved coverage. The patchy and uneven daily coverage from any single sensor can be improved by using a combination of sensors. Beside improved coverage of the global Ocean the merging of Ocean color data should also result in new, improved, more diverse and better data products with lower uncertainties. Ultimately, ocean color data merging should result in the development of a unified, scientific quality, ocean color time series, from SeaWiFS to NPOESS and beyond. Various approaches can be used for ocean color data merging and several have been tested within the frame of the SIMBIOS program. As part of the SIMBIOS Program, we have developed a merging method for ocean color data. Conversely to other methods our approach does not combine end-products like the subsurface chlorophyll concentration (chl) from different sensors to generate a unified product. Instead, our procedure uses the normalized water-leaving radiances (L(sub WN)(lambda)) from single or multiple sensors and uses them in the inversion of a semi-analytical ocean color model that allows the retrieval of several ocean color variables simultaneously. Beside ensuring simultaneity and consistency of the retrievals (all products are derived from a single algorithm), this model-based approach has various benefits over techniques that blend end-products (e.g. chlorophyll): 1) it works with single or multiple data sources regardless of their specific bands, 2) it exploits band redundancies and band differences, 3) it accounts for uncertainties in the (L(sub WN)(lambda)) data and, 4) it provides uncertainty estimates for the retrieved variables.

Maritorena, Stephane↗