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DOE OSTI2024

Quantum Simulation of SU(3) Lattice Yang-Mills Theory at Leading Order in Large- N c Expansion

Quantum simulations of the dynamics of QCD have been limited by the complexities of mapping the continuous gauge fields onto quantum computers. By parametrizing the gauge invariant Hilbert space in terms of plaquette degrees of freedom, we show how the Hilbert space and interactions can be expanded in inverse powers of N c . At leading order in this expansion, the Hamiltonian simplifies dramatically, both in the required size of the Hilbert space as well as the type of interactions involved. Adding a truncation of the resulting Hilbert space in terms of local energy states we give explicit constructions that allow simple representations of SU(3) gauge fields on qubits and qutrits. This formulation allows a simulation of the real time dynamics of a SU(3) lattice gauge theory on a 5 × 5 and 8 × 8 lattice on ibm_torino with a CNOT depth of 113.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗

NASA NTRS1988

A decade of computer simulations for space shuttle aerodynamics

Ten years ago computer simulations of the flow field around the Space Shuttle Orbiter were limited to inviscid calculations for the windward side of the forebody and viscous calculations for selected 2-D problems. Advances in computer hardware and numerical methods during the past ten years made it possible to calculate viscous flow over the complete orbiter configuration at angle of attack. The equations solved are the Reynolds-averaged, Navier-Stokes equation, simplified by either the thin-layer or parabolized approximation. An algebraic eddy viscosity model is used for turbulent flow. The free stream is assumed to be a perfect gas for wind tunnel conditions and a real gas in thermodynamic equilibrium for flight conditions. Four examples of recent computer simulations are presented. Flow field results include oil flow patterns on the surface and Mach number contours, isobars, and cross-flow velocity vectors in the shock layer.

Inouye, Mamoru↗

NASA NTRS1988

A decade of computer simulations for Space Shuttle aerodynamics

Inouye, Mamoru↗

NASA NTRS2013

Global Monitoring of Terrestrial Chlorophyll Fluorescence from Moderate-Spectral-Resolution Near-Infrared Satellite Measurements: Methodology, Simulations, and Application to GOME-2

Globally mapped terrestrial chlorophyll fluorescence retrievals are of high interest because they can provide information on the functional status of vegetation including light-use efficiency and global primary productivity that can be used for global carbon cycle modeling and agricultural applications. Previous satellite retrievals of fluorescence have relied solely upon the filling-in of solar Fraunhofer lines that are not significantly affected by atmospheric absorption. Although these measurements provide near-global coverage on a monthly basis, they suffer from relatively low precision and sparse spatial sampling. Here, we describe a new methodology to retrieve global far-red fluorescence information; we use hyperspectral data with a simplified radiative transfer model to disentangle the spectral signatures of three basic components: atmospheric absorption, surface reflectance, and fluorescence radiance. An empirically based principal component analysis approach is employed, primarily using cloudy data over ocean, to model and solve for the atmospheric absorption. Through detailed simulations, we demonstrate the feasibility of the approach and show that moderate-spectral-resolution measurements with a relatively high signal-to-noise ratio can be used to retrieve far-red fluorescence information with good precision and accuracy. The method is then applied to data from the Global Ozone Monitoring Instrument 2 (GOME-2). The GOME-2 fluorescence retrievals display similar spatial structure as compared with those from a simpler technique applied to the Greenhouse gases Observing SATellite (GOSAT). GOME-2 enables global mapping of far-red fluorescence with higher precision over smaller spatial and temporal scales than is possible with GOSAT. Near-global coverage is provided within a few days. We are able to show clearly for the first time physically plausible variations in fluorescence over the course of a single month at a spatial resolution of 0.5 0.5. We also show some significant differences between fluorescence and coincident normalized difference vegetation indices (NDVI) retrievals.

Fluorescence↗

NASA NTRS2013

Global Monitoring of Terrestrial Chlorophyll Fluorescence from Moderate-spectral-resolution Near-infrared Satellite Measurements: Methodology, Simulations, and Application to GOME-2

Globally mapped terrestrial chlorophyll fluorescence retrievals are of high interest because they can provide information on the functional status of vegetation including light-use efficiency and global primary productivity that can be used for global carbon cycle modeling and agricultural applications. Previous satellite retrievals of fluorescence have relied solely upon the filling-in of solar Fraunhofer lines that are not significantly affected by atmospheric absorption. Although these measurements provide near-global coverage on a monthly basis, they suffer from relatively low precision and sparse spatial sampling. Here, we describe a new methodology to retrieve global far-red fluorescence information; we use hyperspectral data with a simplified radiative transfer model to disentangle the spectral signatures of three basic components: atmospheric absorption, surface reflectance, and fluorescence radiance. An empirically based principal component analysis approach is employed, primarily using cloudy data over ocean, to model and solve for the atmospheric absorption. Through detailed simulations, we demonstrate the feasibility of the approach and show that moderate-spectral-resolution measurements with a relatively high signal-to-noise ratio can be used to retrieve far-red fluorescence information with good precision and accuracy. The method is then applied to data from the Global Ozone Monitoring Instrument 2 (GOME-2). The GOME-2 fluorescence retrievals display similar spatial structure as compared with those from a simpler technique applied to the Greenhouse gases Observing SATellite (GOSAT). GOME-2 enables global mapping of far-red fluorescence with higher precision over smaller spatial and temporal scales than is possible with GOSAT. Near-global coverage is provided within a few days. We are able to show clearly for the first time physically plausible variations in fluorescence over the course of a single month at a spatial resolution of 0.5 deg × 0.5 deg. We also show some significant differences between fluorescence and coincident normalized difference vegetation indices (NDVI) retrievals.

remote sensing↗

DOE OSTI2022

Influence of design and operating parameters for additively manufactured intensified packing devices on CO 2 -Absorption column cooling and capture efficiency

Solvent-based CO 2 absorption is technologically a matured CO 2 capture pathway but suffers from: high regeneration energy demand, and solvent temperature rise and decreased capture efficiency caused by the heat of reaction. While research has focused on developing non-aqueous and low-aqueous solvents for decreasing the regeneration energy, the temperature bulge due to exothermic absorption is typically dealt with by cooling the solvent with an external inter-stage heat-exchanger. This approach may increase the overall process footprint, as well as capital and operating costs. Here, the current study explores a process intensification approach by incorporating inside the column an additively manufactured intensified packing device that consists of corrugated plates and internal coolant channels. The corrugated plates provide surface area for mass transfer between gas and liquid, while cooling fluid inside the internal channels removes heat from the exothermic reactive system. Two different intensified devices with specific surface areas of 266 m 2 /m 3 and 359 m 2 /m 3 were designed, manufactured, and tested inside a 2.06-m long and 0.203-m diameter column packed with commercial Mellapak 250Y packing. The device with a lower surface area showed up to 27 % reduction in cooling performance. A steady-state heat transfer model provides good agreement with the experimental column temperature and intra-stage heat removal data. Although a decrease in heat transfer performance was observed for the device with lower surface area, CO 2 capture experiments performed with simulated flue gas and low-aqueous solvent demonstrated that both intensified devices lead to a similar improvement of 12 % in capture efficiency. This study provides an understanding on simplifying the intensified packing device geometry and decreasing the device fabrication cost by 25 % without compromising with the CO 2 absorption performance of the packed column.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Electric Field Analysis in a Cold-Ion Source Using Stark Spectroscopy of Rydberg Atoms

Here, we analyze electric fields in ion sources generated by quasicontinuous photoionization of cold Rb atoms trapped in the focal spot of a near-concentric, in-vacuum cavity for 1064-nm laser light. Ion streams are extracted with an external electric field, F. Stark effects of Rb 57F and of nearby high-angular-momentum Rydberg levels, which exhibit large, linear Stark shifts, are employed to study the net electric-field probability distribution within the ion-source region over an extraction-field range of 0 < F < 0.35 V/cm. For F = 0, we also investigate ion-field-induced Stark spectra of the 60P 1/2 state, which exhibits a (lesser) quadratic electric-field response that affords a simplified electric-field analysis. Experimental Rydberg spectra are compared with theoretical Stark spectra, which are weighted with net electric-field distributions obtained from classical ion-trajectory simulations that include Coulomb interactions. Experiments and models are in good agreement. At small F and high ion-source rates, the field approximately follows a Holtsmark distribution, and the ion streams are degraded by the Coulomb microfields. With increasing F and at lower ion-source rates, the fields become narrowly distributed around F, resulting in directional ion streams that are less degraded by microfields. Our results are of interest for monitoring cold-ion sources for focused-ion-beam applications, where Coulomb interactions are of concern, and for studies of electric fields in cold plasmas.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy

We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. Furthermore, these interactions are employed in replica exchange Monte Carlo simulations with histogram analysis to obtain thermodynamic properties across a broad temperature range. Kikuchi's cluster variation method entropy formalism is applied to directly calculate entropy from statistics on short- and long-range chemical order, and we discuss the convergence of the entropy as clusters of differing size are included. A high temperature series expansion aids in our understanding of the convergence. Computer codes implementing these methods, and supporting data, are freely available on the internet.

36 MATERIALS SCIENCE↗

NASA NTRS1972

An analytical study of reduced-gravity liquid reorientation using a simplified marker and cell technique

A computer program called HOPI was developed to predict reorientation flow dynamics, wherein liquids move from one end of a closed, partially filled, rigid container to the other end under the influence of container acceleration. The program uses the simplified marker and cell numerical technique and, using explicit finite-differencing, solves the Navier-Stokes equations for an incompressible viscous fluid. The effects of turbulence are also simulated in the program. HOPI can consider curved as well as straight walled boundaries. Both free-surface and confined flows can be calculated. The program was used to simulate five liquid reorientation cases. Three of these cases simulated actual NASA LeRC drop tower test conditions while two cases simulated full-scale Centaur tank conditions. It was concluded that while HOPI can be used to analytically determine the fluid motion in a typical settling problem, there is a current need to optimize HOPI. This includes both reducing the computer usage time and also reducing the core storage required for a given size problem.

Betts, W. S., Jr.↗

NASA NTRS1978

Operational requirements for flight control and navigation systems for short haul transport aircraft

To provide a background for evaluating advanced STOL systems concepts, a number of short haul and STOL airline operations in the United States and one operation in Canada were studied. A study of flight director operational procedures for an advanced STOL research airplane, the Augmented Wing Jet STOL Research Airplane, was conducted using the STOLAND simulation facility located at the Ames Changes to the advanced digital flight control system (STOLAND) installed in the Augmentor Wing Airplane are proposed to improve the mode sequencing to simplify pilot procedures and reduce pilot workload.

Morrison, J. A.↗

NASA NTRS1993

Infrared radiation parameterizations for the minor CO2 bands and for several CFC bands in the window region

Fast and accurate parameterizations have been developed for the transmission functions of the CO2 9.4- and 10.4-micron bands, as well as the CFC-11, CFC-12, and CFC-22 bands located in the 8-12-micron region. The parameterizations are based on line-by-line calculations of transmission functions for the CO2 bands and on high spectral resolution laboratory measurements of the absorption coefficients for the CFC bands. Also developed are the parameterizations for the H2O transmission functions for the corresponding spectral bands. Compared to the high-resolution calculations, fluxes at the tropopause computed with the parameterizations are accurate to within 10 percent when overlapping of gas absorptions within a band is taken into account. For individual gas absorption, the accuracy is of order 0-2 percent. The climatic effects of these trace gases have been studied using a zonally averaged multilayer energy balance model, which includes seasonal cycles and a simplified deep ocean. With the trace gas abundances taken to follow the Intergovernmental Panel on Climate Change Low Emissions 'B' scenario, the transient response of the surface temperature is simulated for the period 1900-2060.

Kratz, David P.↗

NASA NTRS2001

A Boundary Condition for Simulation of Flow Over Porous Surfaces

A new boundary condition is presented.for simulating the flow over passively porous surfaces. The model builds on the prior work of R.H. Bush to eliminate the need for constructing grid within an underlying plenum, thereby simplifying the numerical modeling of passively porous flow control systems and reducing computation cost. Code experts.for two structured-grid.flow solvers, TLNS3D and CFL3D. and one unstructured solver, USM3Dns, collaborated with an experimental porosity expert to develop the model and implement it into their respective codes. Results presented,for the three codes on a slender forebody with circumferential porosity and a wing with leading-edge porosity demonstrate a good agreement with experimental data and a remarkable ability to predict the aggregate aerodynamic effects of surface porosity with a simple boundary condition.

Frink, Neal T.↗

NASA NTRS2005

A Priori Analysis of Subgrid-Scale Models for Large Eddy Simulations of Supercritical Binary-Species Mixing Layers

Models for large eddy simulation (LES) are assessed on a database obtained from direct numerical simulations (DNS) of supercritical binary-species temporal mixing layers. The analysis is performed at the DNS transitional states for heptane/nitrogen, oxygen/hydrogen and oxygen/helium mixing layers. The incorporation of simplifying assumptions that are validated on the DNS database leads to a set of LES equations that requires only models for the subgrid scale (SGS) fluxes, which arise from filtering the convective terms in the DNS equations. Constant-coefficient versions of three different models for the SGS fluxes are assessed and calibrated. The Smagorinsky SGS-flux model shows poor correlations with the SGS fluxes, while the Gradient and Similarity models have high correlations, as well as good quantitative agreement with the SGS fluxes when the calibrated coefficients are used.

turbulence↗

NASA NTRS2017

Luminous Efficiency of Hypervelocity Meteoroid Impacts on the Moon Derived from the 2015 Geminid Meteor Shower

Meteoroids cannot be observed directly because of their small size. In-situ measurements of the meteoroid environment are rare and have very small collecting areas. The Moon, in contrast, has a large collecting area and therefore can be used as a large meteoroid detector for gram-kilogram sized particles. Meteoroids striking the Moon create an impact flash observable by Earth-based telescopes. Their kinetic energy is converted to luminous energy with some unknown luminous efficiency η(v), which is likely a function of meteoroid velocity (among other factors). This luminous efficiency is imperative to calculating the kinetic energy and mass of the meteoroid, as well as meteoroid fluxes, and it cannot be determined in the laboratory at meteoroid speeds and sizes due to mechanical constraints. Since laboratory simulations fail to resolve the luminous efficiency problem, observations of the impact flash itself must be utilized. Meteoroids associated with specific meteor showers have known speed and direction, which simplifies the determination of the luminous efficiency. NASA has routinely monitored the Moon for impact flashes since early 2006 [1]. During this time, several meteor showers have produced multiple impact flashes on the Moon, yielding a sufficient sample of impact flashes with which to perform a luminous efficiency analysis similar to that outlined in Bellot Rubio et al. [2, 3] and further described by Moser et al. [4], utilizing Earth-based measurements of the shower flux and mass index. The Geminid meteor shower has produced the most impact flashes in the NASA dataset to date with over 80 detections. More than half of these Geminids were recorded in 2015 (locations pictured in Fig. 1), and may represent the largest single-shower impact flash sample known. This work analyzes the 2015 Geminid lunar impacts and calculates their luminous efficiency. The luminous efficiency is then applied to calculate the kinetic energies and mass-es of these shower meteoroids.

Moser, D. E.↗

NASA NTRSDate not supplied

Model Predictive Control Strategies for Turbine Electrified Energy Management

The increasing electrification of aircraft propulsion systems is leading to new control architectures being developed to address integration between electric machines and gas-based turbine engines. For hybrid-electric propulsion systems, current conceptual architectures often couple electric machines with the shafts of gas turbine engines and introduce energy storage. Leveraging the electrical power system of hybridized engines, Turbine Electrified Energy Management (TEEM) is a recent control approach that improves transient operability in an effort to enable more efficient and lighter weight turbomachinery. This study seeks to expand TEEM’s application beyond traditional proportional-integral (PI) control by presenting linear model predictive control (MPC) schemes to execute the TEEM concept. Through constraint selection and cost function design, transient operability goals for TEEM are considered with no external logic or saturation. Unique to the designs are the use of a washout filter, which simplifies transient detection and motor activation logic. The proposed architectures are implemented with both centralized MPC and distributed MPC approaches, and comparisons are drawn to a benchmark PI controller simulated on a nonlinear turbofan engine model at one ground condition and one cruise condition. Performance is evaluated using compressor maps, stall margin performance, and two novel metrics: transient stack usage and transient excursion integral. Results reveal the linear MPC scheme performs comparably to the baseline controller and can be implemented in at least two distinct configurations with potential for further modifications, thus establishing the groundwork for future investigations.

Model Predictive Control↗

NASA NTRSDate not supplied

Model Predictive Control Strategies for Turbine Electrified Energy Management

The increasing electrification of aircraft propulsion systems is leading to new control architectures being developed to address integration between electric machines and gas-based turbine engines. For hybrid-electric propulsion systems, current conceptual architectures often couple electric machines with the shafts of gas turbine engines and introduce energy storage. Leveraging the electrical power system of hybridized engines, Turbine Electrified Energy Management (TEEM) is a recent control approach that improves transient operability in an effort to enable more efficient and lighter weight turbomachinery. This study seeks to expand TEEM’s application beyond traditional proportional integral (PI) control by presenting linear model predictive control (MPC) schemes to execute the TEEM concept. Through constraint selection and cost function design, transient operability goals for TEEM are considered with no external logic or saturation. Unique to the designs are the use of a washout filter, which simplifies transient detection and motor activation logic. The proposed architectures are implemented with both centralized MPC and distributed MPC approaches, and comparisons are drawn to a benchmark PI controller simulated on a nonlinear turbofan engine model at one ground condition and one cruise condition. Performance is evaluated using compressor maps, stall margin performance, and two novel metrics: transient stack usage and transient excursion integral. Results reveal the linear MPC scheme performs comparably to the baseline controller and can be implemented in at least two distinct configurations with potential for further modifications, thus establishing the groundwork for future investigations.

Model Predictive Control↗

NASA NTRS2023

Model Predictive Control Strategies for Turbine Electrified Energy Management

Model Predictive Control↗