SEARCH · Engineering Papers

Results for “Relative accuracy”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,603 records · Page 89

All sources NASA NTRS DOE OSTI

NASA NTRS2019

First Results from Laser-Based Spectral Characterization of Landsat 9 Operational Land Imager-2

Landsat 9 will continue the Landsat data record into its fifth decade with launch scheduled for December 2020. The two instruments on Landsat 9 are Thermal Infrared Sensor-2 (TIRS-2) and Operational Land Imager-2 (OLI-2). OLI-2 is a nine-channel pushbroom imager with a 15-degree field of view that will have a 16-day measurement cadence from its nominal 705-km orbit altitude. A key aspect of the data that will be produced by OLI-2 is its spectral fidelity which enables countless science applications. The prelaunch test campaign for spectral characterization of OLI-2 was substantially improved relative to the methodology used for OLI: the full spectral response of every detector was characterized with greater accuracy, sampling, and precision. This paper will describe how this was accomplished with a tunable laser-based light source called Goddard Laser for Absolute Measurement of Radiance (GLAMR).

tunable laser↗

NASA NTRSDate not supplied

Mixed-Domain Charge Transport in S-Se Alloys as a Li-S Battery Cathode Material

Lithium-sulfur batteries are emerging candidate systems for the next-generation long-range electric aircraft application owing to their potential to deliver high energy density per weight. Their cathodes are to be made primarily with sulfur, but sulfur by itself has much too low electron conductivity to serve as a useful cathode. An idea that has been suggested to overcome this bottleneck is to alloy sulfur with selenium in the hope that electron mobility, which is thought to improve charge transport at some expense of increased weight and reduced energy density. However, understanding of these alloy structures and their transport mechanism is insufficient, and electron mobility at varying degrees of selenium content is not well charted, which are critical for determining the optimum selenium content and testing whether this strategy is generally feasible. The difficulty of computationally characterizing these alloy systems is rooted in the structure. The structures of both sulfur and selenium exhibit eight-atom rings that pack together in various orientations to form their respective crystals. For one, because these crystals (and presumably their alloys as well) feature multiple polymorphs such that their structural coherence is rather unclear. Secondly, these are also relatively large systems (32 atoms per cell) with low-symmetry, which complicate computation both in terms of accuracy and efficiency. Thirdly, such semi-molecular, semi-crystalline structures lead to a combination of band-transport characteristics and hopping-transport characteristics, each of which is a domain with its own physics and set of computational, theoretical challenges. In addition, there is a general dearth of experimental transport data for sulfur-selenium alloys. In this study, we make a comprehensive attempt to tackle this problem using a wide array of first-principles methods. We generate special quasirandom structures to simulate alloy structures, and compute their first-principles Raman spectra for comparison with experimental data to ensure their structural soundness. We then proceed to use recently developed, state-of-the-art tool (AMSET) in order to efficiently compute electronic mobilities under band transport of pure sulfur, pure selenium, as well as their alloys of various compositions at a reasonable accuracy. We then sample numerous dimer configurations of nearest-neighbor eight-atom-ring-pairs and compute electronic hopping rates between them, which yields hopping mobility. A combination of these efforts lead to a general mapping of electron transport behaviors throughout the alloy range. Preliminary results show that introduction of selenium into sulfur initially damages electron mobility due to disorder but eventually improves it beyond that of pure sulfur with additional selenium content, ultimately peaking at the pure-selenium limit. Band transport dominates for holes in sulfur and electrons in selenium, but in all other cases, hopping transport is dominant. Ongoing efforts include determination of charge concentration and conductivity, as well as performing multiphysics modeling to determine the optimum selenium content for best tradeoff between conductivity and energy density for aircraft range.

Junsoo Park↗

NASA NTRSDate not supplied

Flood Detection with Synthetic Aperture Radar: A Case Study of Houston, Texas Following Hurricane Harvey (2017) using C- and X-Band Observations

Hurricane Harvey produced record-breaking rainfall of up to 60 inches resulting in extensive flooding in Houston, Texas, in late August and early September of 2017. The slow forward motion of the storm following landfall left much of the area unobservable to optical remote sensing instruments for several days due to cloud cover. The active nature of Synthetic Aperture Radar (SAR) instruments allows for observations through clouds, which can supplement efforts to estimate hurricane-induced flood impacts. A growing fleet of SAR constellations has helped lower the latency of imagery following a hurricane, allowing for more timely detections of flooding to help support emergency response efforts. In this study, we leverage publicly available C-band SAR observations from the European Space Agency’s Sentinel-1B (S1B) satellite, collected on 30 August, and X-band SAR imagery collected on 1 September by the Airbus TanDEM-X (TDX) satellite made available through the NASA Commercial Smallsat Data Acquisition (CSDA) program. For each dataset, one co-polarized, StripMap, Radiometric Terrain Corrected (RTC) image was used to create a binary water/no water classification map by referencing permanent water in the Cropland Data Layer (CDL) dataset to determine thresholds. A validation dataset of randomly distributed “ground truth” points was generated using optical imagery from PlanetScope on 31 August, where the domain had relatively little cloud cover. We found that the S1B- and TDX-derived open water maps achieved overall accuracies of 94.17% and 91.57%, respectively. The variation in performance is attributed to both the penetrative abilities of C- and X-band SAR wavelengths in vegetated areas and the increased spatial resolution of the commercial SAR (~3 m) over Sentinel-1 (30 m). While publicly available Sentinel-1 observations are commonly relied upon in response and recovery efforts, these results suggest that including commercial X-band SAR imagery could be beneficial by providing both increased spatial resolution and more frequent revisits when deriving post-event flood mapping products.

Alexander M Melancon↗

DOE OSTI2023

Earthquake response of head-mounted equipment in advanced nuclear reactors

The seismic response of safety-related equipment mounted on the head of an advanced reactor, including pumps, control rod drive mechanisms, and reactor monitoring devices, will affect the design and layout of many advanced reactors. High earthquake-induced accelerations in such equipment may challenge their seismic qualification and trigger the need for additional support framing on the reactor head. Base isolation is a design solution that can drastically reduce seismic demands on equipment. This article describes a set of earthquake-simulator experiments conducted on a scale-model of a base-isolated reactor vessel including four representations of head-mounted equipment, with frequencies spanning from 4.5 to 27 Hz. Dynamic responses of the head-mounted equipment, including displacements, accelerations, and strains, were measured in the experiments for three support conditions: conventional, and seismically isolated using single concave Friction Pendulum (SFP) bearings and triple Friction Pendulum (TFP) bearings. Seismic isolation was effective at reducing equipment responses (accelerations, displacements, and strains) with respect to those in the conventionally supported vessel across a range of seismic inputs. Companion numerical studies highlight the accuracy to be expected in the calculation of different response quantities for lightly damped equipment. The importance of characterizing damping in head-mounted, safety-related equipment through physical experiments to support design and risk assessment is made clear through the numerical simulations.

Engineering↗

DOE OSTI2025

A global database of soil microbial phospholipid fatty acids and enzyme activities

Abstract Soil microbes drive ecosystem function and play a critical role in how ecosystems respond to global change. Research surrounding soil microbial communities has rapidly increased in recent decades, and substantial data relating to phospholipid fatty acids (PLFAs) and potential enzyme activity have been collected and analysed. However, studies have mostly been restricted to local and regional scales, and their accuracy and usefulness are limited by the extent of accessible data. Here we aim to improve data availability by collating a global database of soil PLFA and potential enzyme activity measurements from 12,258 georeferenced samples located across all continents, 5.1% of which have not previously been published. The database contains data relating to 113 PLFAs and 26 enzyme activities, and includes metadata such as sampling date, sample depth, and soil pH, total carbon, and total nitrogen. This database will help researchers in conducting both global- and local-scale studies to better understand soil microbial biomass and function.

Science & Technology - Other Topics↗

NASA NTRS1989

Estimation and filtering techniques for high-accuracy GPS applications

Techniques for determination of very precise orbits for satellites of the Global Positioning System (GPS) are currently being studied and demonstrated. These techniques can be used to make cm-accurate measurements of station locations relative to the geocenter, monitor earth orientation over timescales of hours, and provide tropospheric and clock delay calibrations during observations made with deep space radio antennas at sites where the GPS receivers have been collocated. For high-earth orbiters, meter-level knowledge of position will be available from GPS, while at low altitudes, sub-decimeter accuracy will be possible. Estimation of satellite orbits and other parameters such as ground station positions is carried out with a multi-satellite batch sequential pseudo-epoch state process noise filter. Both square-root information filtering (SRIF) and UD-factorized covariance filtering formulations are implemented in the software.

Lichten, S. M.↗

NASA NTRS2019

Quantitative Comparison of Proprietary and Open-Source Georeferencing Tools for Use with Astronaut Photography

The Crew Earth Observations (CEO) Facility within the Earth Science and Remote Sensing Unit at NASA’s Johnson Space Center supports the acquisition, analysis, and curation of astronaut photography of Earth’s surface and atmosphere. Astronauts on the International Space Station (ISS) respond to requests from CEO to acquire imagery of scientific and education targets, to include high profile targets in response to activations from the International Charter for Space & Major Disasters (also known as the International Disaster Charter, or IDC) and NASA’s Disasters Program. CEO facilitates the acquisition of astronaut photography in response to IDC events and delivers georeferenced data products to the United States Geological Survey (USGS) for distribution to the disaster community. Using GeoRef, an internal web-based tool developed in collaboration with NASA’s Ames Research Center, CEO generates data packages of georeferenced imagery, uncertainty images for assessing control and tie point accuracy, and metadata documenting raw and processed data. Operational experience with the Georef software identified vulnerabilities to internal code and server errors that can significantly increase time of data production. As such, CEO developed a backup procedure in case the GeoRef software experiences front-end or back-end errors. A system using OSGEO’s open-source QGIS software combined with a semi-automated pipeline using the object-oriented Python language and the Geospatial Abstract Library for generating metadata is quantitatively compared to GeoRef’s data package for quality and productivity. Root Mean Square Error (RMSE) provides a standard measurement of data quality as it relates to ground error. Assessing RMSE measurements generated from georeferenced astronaut photographs acquired with different obliquity and focal length offers a comprehensive accuracy assessment of the software’s transformation algorithms. This assessment will indicate the software's ability to produce data products with the least ground-error or highest data quality regarding ground accuracy. In addition, a comparison of the software’s efficiency in generating a data package that includes georeferenced images, metadata, and uncertainty images for measuring tie/ground point error was performed. Initial results, based on the comparison of three nadir-facing astronaut photographs acquired with a 95mm focal length, reveal the QGIS-based system's average RMSE is 2.36 (pixels) suggesting its georectification system produces data products that meet and perhaps improve upon Georef solution's average RMSE of 32.99 (pixels). However, the QGIS system was unable to reproduce two unique Georef data products, uncertainty images for measuring tie and control point errors and a translated unwrapped image. In addition, the Georef software is designed to accept handheld camera pose information from a hardware component (Geosens) scheduled for deployment on the ISS in late 2018; this information is intended to provide increased accuracy and auto-registration capability for astronaut photographs. Future work is expected to determine the QGIS-based georectification system’s potential as an open-source alternative (and operational backup) to Georef for georeferencing the full range of resolutions and viewing angles unique to handheld digital camera imagery in support of ISS disaster response activities.

Jagge, Amy M.↗

DOE OSTI2025

Optimizing Deep Learning Models for Climate-Related Natural Disaster Detection from UAV Images and Remote Sensing Data

This research study utilized artificial intelligence (AI) to detect natural disasters from aerial images. Flooding and desertification were two natural disasters taken into consideration. The Climate Change Dataset was created by compiling various open-access data sources. This dataset contains 6334 aerial images from UAV (unmanned aerial vehicles) images and satellite images. The Climate Change Dataset was then used to train Deep Learning (DL) models to identify natural disasters. Four different Machine Learning (ML) models were used: convolutional neural network (CNN), DenseNet201, VGG16, and ResNet50. These ML models were trained on our Climate Change Dataset so that their performance could be compared. DenseNet201 was chosen for optimization. All four ML models performed well. DenseNet201 and ResNet50 achieved the highest testing accuracies of 99.37% and 99.21%, respectively. This research project demonstrates the potential of AI to address environmental challenges, such as climate change-related natural disasters. This study’s approach is novel by creating a new dataset, optimizing an ML model, cross-validating, and presenting desertification as one of our natural disasters for DL detection. Three categories were used (Flooded, Desert, Neither). Our study relates to AI for Climate Change and Environmental Sustainability. Drone emergency response would be a practical application for our research project.

AI↗

NASA NTRS2004

Increasing Accuracy in Computed Inviscid Boundary Conditions

A technique has been devised to increase the accuracy of computational simulations of flows of inviscid fluids by increasing the accuracy with which surface boundary conditions are represented. This technique is expected to be especially beneficial for computational aeroacoustics, wherein it enables proper accounting, not only for acoustic waves, but also for vorticity and entropy waves, at surfaces. Heretofore, inviscid nonlinear surface boundary conditions have been limited to third-order accuracy in time for stationary surfaces and to first-order accuracy in time for moving surfaces. For steady-state calculations, it may be possible to achieve higher accuracy in space, but high accuracy in time is needed for efficient simulation of multiscale unsteady flow phenomena. The present technique is the first surface treatment that provides the needed high accuracy through proper accounting of higher-order time derivatives. The present technique is founded on a method known in art as the Hermitian modified solution approximation (MESA) scheme. This is because high time accuracy at a surface depends upon, among other things, correction of the spatial cross-derivatives of flow variables, and many of these cross-derivatives are included explicitly on the computational grid in the MESA scheme. (Alternatively, a related method other than the MESA scheme could be used, as long as the method involves consistent application of the effects of the cross-derivatives.) While the mathematical derivation of the present technique is too lengthy and complex to fit within the space available for this article, the technique itself can be characterized in relatively simple terms: The technique involves correction of surface-normal spatial pressure derivatives at a boundary surface to satisfy the governing equations and the boundary conditions and thereby achieve arbitrarily high orders of time accuracy in special cases. The boundary conditions can now include a potentially infinite number of time derivatives of surface-normal velocity (consistent with no flow through the boundary) up to arbitrarily high order. The corrections for the first-order spatial derivatives of pressure are calculated by use of the first-order time derivative velocity. The corrected first-order spatial derivatives are used to calculate the second- order time derivatives of velocity, which, in turn, are used to calculate the corrections for the second-order pressure derivatives. The process as described is repeated, progressing through increasing orders of derivatives, until the desired accuracy is attained.

Dyson, Roger↗

NASA NTRS1992

A nanoradian differential VLBI tracking demonstration

The shift due to Jovian gravitational deflection in the apparent angular position of the radio source P 0201+113 was measured with very long baseline interferometry (VLBI) to demonstrate a differential angular tracking technique with nanoradian accuracy. The raypath of the radio source P 0201+113 passed within 1 mrad of Jupiter (approximately 10 Jovian radii) on 21 Mar. 1988. Its angular position was measured 10 times over 4 hours on that date, with a similar measurement set on 2 Apr. 1988, to track the differential angular gravitational deflection of the raypath. According to general relativity, the expected gravitational bend of the raypath averaged over the duration of the March experiment was approximately 1.45 nrad projected onto the two California-Australia baselines over which it was measured. Measurement accuracies on the order of 0.78 nrad were obtained for each of the ten differential measurements. The chi(exp 2) per degree of freedom of the data for the hypothesis of general relativity was 0.6, which suggests that the modeled dominant errors due to system noise and tropospheric fluctuations fully accounted for the scatter in the measured angular deflections. The chi(exp 2) per degree of freedom for the hypothesis of no gravitational deflection by Jupiter was 4.1, which rejects the no-deflection hypothesis with greater than 99.999 percent confidence. The system noise contributed about 0.34 nrad per combined-baseline differential measurement and tropospheric fluctuations contributed about 0.70 nrad. Unmodeled errors were assessed, which could potentially increase the 0.78 nrad error by about 8 percent. The above chi(exp 2) values, which result from the full accounting of errors, suggest that the nanoradian gravitational deflection signature was successfully tracked.

Treuhaft, R. N.↗

DOE OSTI2023

Second release of the CoRe database of binary neutron star merger waveforms

Abstract We present the second data release of gravitational waveforms from binary neutron star (BNS) merger simulations performed by the Computational Relativity ( CoRe ) collaboration. The current database consists of 254 different BNS configurations and a total of 590 individual numerical-relativity simulations using various grid resolutions. The released waveform data contain the strain and the Weyl curvature multipoles up to ℓ = m = 4 . They span a significant portion of the mass, mass-ratio, spin and eccentricity parameter space and include targeted configurations to the events GW170817 and GW190425. CoRe simulations are performed with 18 different equations of state, seven of which are finite temperature models, and three of which account for non-hadronic degrees of freedom. About half of the released data are computed with high-order hydrodynamics schemes for tens of orbits to merger; the other half is computed with advanced microphysics. We showcase a standard waveform error analysis and discuss the accuracy of the database in terms of faithfulness. We present ready-to-use fitting formulas for equation of state-insensitive relations at merger (e.g. merger frequency), luminosity peak, and post-merger spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1946

The effect of wall interference upon the aerodynamic characteristics of an airfoil spanning a closed-throat circular wind tunnel

The results of a theoretical and experimental investigation of wall interference for an airfoil spanning a closed-throat circular wind tunnel are presented. Analytical equations are derived which relate the characteristics of an airfoil in the tunnel at subsonic speeds with the characteristics in free air. The analysis takes into consideration the effect of fluid compressibility and is based upon the assumption that the chord of the airfoil is small as compared with the diameter of the tunnel. The development is restricted to an untwisted, constant-chord airfoil spanning the middle of the tunnel. Brief theoretical consideration is also given to the problem of choking at high speeds. Results are then presented of tests to determine the low-speed characteristics of an NACA 4412 airfoil for two chord-diameter ratios. While, on the basis of these experiments, no appraisal is possible of the accuracy of the corrections at high speeds, the data indicate that at low Mach numbers the analytical results are valid, even for relatively large values of the chord-diameter ratio.

Vincenti, Walter G↗

NASA NTRS1994

Remote sensing and the Mississippi high accuracy reference network

Since 1986, NASA's Commercial Remote Sensing Program (CRSP) at Stennis Space Center has supported commercial remote sensing partnerships with industry. CRSP's mission is to maximize U.S. market exploitation of remote sensing and related space-based technologies and to develop advanced technical solutions for spatial information requirements. Observation, geolocation, and communications technologies are converging and their integration is critical to realize the economic potential for spatial informational needs. Global positioning system (GPS) technology enables a virtual revolution in geopositionally accurate remote sensing of the earth. A majority of states are creating GPS-based reference networks, or high accuracy reference networks (HARN). A HARN can be defined for a variety of local applications and tied to aerial or satellite observations to provide an important contribution to geographic information systems (GIS). This paper details CRSP's experience in the design and implementation of a HARN in Mississippi and the design and support of future applications of integrated earth observations, geolocation, and communications technology.

Mick, Mark↗

NASA NTRS1996

Integration of the Shuttle RMS/CBM Positioning Virtual Environment Simulation

Constructing the International Space Station, or other structures, in space presents a number of problems. In particular, payload restrictions for the Space Shuttle and other launch mechanisms prohibit assembly of large space-based structures on Earth. Instead, a number of smaller modules must be boosted into orbit separately and then assembled to form the final structure. The assembly process is difficult, as docking interfaces such as Common Berthing Mechanisms (CBMS) must be precisely positioned relative to each other to be within the "capture envelope" (approximately +/- 1 inch and +/- 0.3 degrees from the nominal position) and attach properly. In the case of the Space Station, the docking mechanisms are to be positioned robotically by an astronaut using the 55-foot-long Remote Manipulator System (RMS) robot arm. Unfortunately, direct visual or video observation of the placement process is difficult or impossible in many scenarios. One method that has been tested for aligning the CBMs uses a boresighted camera mounted on one CBM to view a standard target on the opposing CBM. While this method might be sufficient to achieve proper positioning with considerable effort, it does not provide a high level of confidence that the mechanisms have been placed within capture range of each other. It also does nothing to address the risk of inadvertent contact between the CBMS, which could result in RMS control software errors. In general, constraining the operator to a single viewpoint with few, if any, depth cues makes the task much more difficult than it would be if the target could be viewed in three-dimensional space from various viewpoints. The actual work area could be viewed by an astronaut during EVA; however, it would be extremely impractical to have an astronaut control the RMS while spacewalking. On the other hand, a view of the RMS and CBMs to be positioned in a virtual environment aboard the Space Shuttle orbiter or Space Station could provide similar benefits more safely and conveniently with little additional cost. In order to render and view the RMS and CBMs in a virtual world, the position and orientation of the end effector in three-dimensional space must be known with a high degree of accuracy. A precision video alignment sensor has been developed which can determine the position and orientation of the controlled element relative to the target CBM within approximately one-sixteenth inch and 0.07 angular degrees. Such a sensor could replace or augment the boresighted camera mentioned above. The computer system used to render the virtual world and the position tracking systems which might be used to monitor the user's movements (in order to adjust the viewpoint in virtual space) are small enough to carry to orbit. Thus, such a system would be feasible for use in constructing structures in space.

Dumas, Joseph D.↗

DOE OSTI2025

Undercooling minimization in ultrasound coupled DTA measurements of molten salts

Molten salts are ionic liquids that are used for the electrolytic pyroprocessing of metals and as heat transfer fluids in very high temperature processes. Recently, halide-based molten salt reactors (MSR) have gained momentum for high density and environmentally responsible electricity generation. The function of these reactors and their fuel cycle depend on a knowledge of the halide salt’s thermodynamic properties [1]. Therefore, high accuracy phase equilibria of MSR relevant base halide and actinide containing salts are needed. Modern thermal analysis of the phase transitions of halide salts is usually done during heating at relatively high scan rates with commercial devices. Normally such measurements are adequate for pure or pseudo-binary salts. However, as the number of components in the mixture increases, accurately resolving the liquidus becomes increasingly difficult. Reversing the scanning mode greatly increases the sensitivity of phase transition measurements but can decrease accuracy due to undercooling [2] — a common occurrence in molten halide systems [3]. This work presents the development of a differential thermal analysis (DTA) cell intended for use in radiological gloveboxes. Non-contact ultrasonic agitation of the halide salt is implemented to limit kinetic limitations on crystallization during cooling to minimize undercooling [4]. Measurements on halide salts are also presented to elucidate the effect of non-contact mixing on undercooling. Reference [1] S. Boyd and C. Taylor, “3 - Chemical fundamentals and applications of molten salts,” in Molten Salt Reactors and Thorium Energy, T. J. Dolan, Ed., Woodhead Publishing, 2017, pp. 29–91. doi: 10.1016/B978-0-08-101126-3.00003-8. [2] K. Nitsch, A. Cihlár, and M. Rodová, “Molten state and supercooling of lead halides,” J. Cryst. Growth, vol. 264, no. 1, pp. 492–498, Mar. 2004, doi: 10.1016/j.jcrysgro.2004.01.011. [3] L. Rycerz, “Practical remarks concerning phase diagrams determination on the basis of differential scanning calorimetry measurements,” J. Therm. Anal. Calorim., vol. 113, no. 1, pp. 231–238, Jul. 2013, doi: 10.1007/s10973-013-3097-0. [4] Md. H. Zahir, S. A. Mohamed, R. Saidur, and F. A. Al-Sulaiman, “Supercooling of phase-change materials and the techniques used to mitigate the phenomenon,” Appl. Energy, vol. 240, pp. 793–817, Apr. 2019, doi: 10.1016/j.apenergy.2019.02.045.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1971

Inventory and analysis of natural vegetation and related resources from space and high altitude photography

A high altitude photomosaic resource map of Site 29 was produced which provided an opportunity to test photo interpretation accuracy of natural vegetation resource features when mapped at a small (1:133,400) scale. Helicopter reconnaissance over 144 previously selected test points revealed a highly adequate level of photo interpretation accuracy. In general, the reasons for errors could be accounted for. The same photomosaic resource map enabled construction of interpretive land use overlays. Based on features of the landscape, including natural vegetation types, judgements for land use suitability were made and have been presented for two types of potential land use. These two, agriculture and urbanization, represent potential land use conflicts.

Poulton, C. E.↗

DOE OSTI2020

Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach

In this work, we present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems. Our approach is implemented in the massively parallelized NWChem quantum chemistry software package and has been benchmarked on the prediction of total energies, atomization energies, and ionization potentials of small molecules and relatively large aromatic systems. Within our study, we also derive an alternate expression for the FLO-SIC energy gradient expressed in terms of gradients of the Fermi-orbital eigenvalues and revisit how the FLO-SIC methodology can be seen as a constrained unitary transformation of the canonical Kohn–Sham orbitals. Finally, we conclude with calculations of energies as a function of FONs using various SIC-scaling methods to test the limits of the FLO-SIC formalism on a variety of multielectron systems. We find that these relatively simple scaling methods do improve the prediction of total energies of atomic systems as well as enhance the accuracy of energies as a function of FONs for other multielectron chemical species.

fractional occupation number↗

DOE OSTI2025

CFD modeling of near-wall combustion and unburned methane prediction in natural gas spark ignition engines

Natural gas-powered engines play a critical role in gas drilling, compression, and transmission sectors, but methane (CH 4 ) from engine combustion slip can be significant over their lifespan, contributing to atmospheric pollution and signaling reduced engine efficiency. Here, to address this challenge, computational fluid dynamics (CFD) simulations offer valuable insights into the in-cylinder combustion process, enabling the optimization of combustion strategies and engine designs to minimize unburned CH 4 slip. This study aims to evaluate and improve combustion models for simulating the combustion process and predicting unburned CH 4 concentrations in natural gas spark-ignition (SI) engines, including engines that are part of combined reformer-engine systems. Specifically, the performance of two flamelet-based combustion models—the Extended Coherent Flame Model (ECFM) and the G-equation model—was assessed using experimental engine data collected under varying excess-air ratio (λ) conditions and fuel compositions, including natural gas and syngas blends. In addition, to enhance the predictive capabilities of the G-equation model, a flame-wall interaction (FWI) sub-model was integrated into its framework. The effects of its model parameters, such as quenching and influence distance, on combustion behavior and unburned methane predictions were analyzed in detail. The ECFM tended to predict delayed combustion phasing under diluted mixture conditions, resulting in overprediction of unburned CH 4 concentrations. In contrast, the G-equation model provided reasonable predictions of combustion pressure, while representing higher the CH 4 reduction rate across the operating condition compared to experimental data. Incorporating the FWI sub-model—with the quenching distance calculated based on a pressure-dependent relation (P -0.48 ) and a fixed influence distance of 1.5 mm—further improved the G-equation model’s accuracy in predicting CH 4 reduction rates without compromising its ability to simulate the combustion process.

Combustion model↗