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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory

Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and rigorous analysis of the finite-size error in the Hartree-Fock theory (HF) and the second order Møller-Plesset perturbation theory (MP2), which are the simplest wavefunction based method, and the simplest post-Hartree-Fock method, respectively. Such calculations can be viewed as a multi-dimensional integral discretized with certain trapezoidal rules. Due to the Coulomb singularity, the integrand has many points of discontinuity in general, and standard error analysis based on the Euler-Maclaurin formula gives overly pessimistic results. The lack of analytic understanding of finite-size errors also impedes the development of effective finite-size correction schemes. We propose a unified analysis to obtain sharp convergence rates of finite-size errors for the periodic HF and MP2 theories. Our main technical advancement is a generalization of the result of Lyness [Math. Comp. 30 (1976), pp. 1–23] for obtaining sharp convergence rates of the trapezoidal rule for a class of non-smooth integrands. Our result is applicable to three-dimensional bulk systems as well as low dimensional systems (such as nanowires and 2D materials). Our unified analysis also allows us to prove the effectiveness of the Madelung-constant correction to the Fock exchange energy, and the effectiveness of a recently proposed staggered mesh method for periodic MP2 calculations (see X. Xing, X. Li, and L. Lin [J. Chem. Theory Comput. 17 (2021), pp. 4733–4745]). In conclusion, our analysis connects the effectiveness of the staggered mesh method with integrands with removable singularities, and suggests a new staggered mesh method for reducing finite-size errors of periodic HF calculations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1972

The Backup-Gilbert method and its application to the electrical conductivity problem

The theory of Backus and Gilbert gives a technique for solving the general linear inverse problem. Observational error and lack of data are shown to reduce the reliability of the solution in different ways: the former introduces statistical uncertainties in the model, while the latter smooths out the detail. Precision can be improved by sacrificing resolving power, and vice versa, so that some compromise may be made between the two in choosing the best model. Nonlinear inverse problems can be brought into the domain of the theory by linearizing about a typical solution. The inverse problem of electrical conductivity in the mantle is used to illustrate the Backus-Gilbert technique; an example of the tradeoff diagram is given.

Parker, R. L.↗

NASA NTRS2018

Contributions to HiLiftPW-3 Using Structured, Overset Grid Methods

The High-Lift Common Research Model (HL-CRM) and the JAXA Standard Model (JSM) were analyzed computationally using both the OVERFLOW and LAVA codes for the third AIAA High-Lift Prediction Workshop. Geometry descriptions and the test cases simulated are described. With the HL-CRM, the effects of surface smoothness during grid projection and the effect of partially sealing a flap gap were studied. Grid refinement studies were performed at two angles of attack using both codes. For the JSM, simulations were performed with and without the nacelle/pylon. Without the nacelle/pylon, evidence of multiple solutions was observed when a quadratic constitutive relation is used in the turbulence modeling; however, using time-accurate simulation seemed to alleviate this issue. With the nacelle/pylon, no evidence of multiple solutions was observed. Laminar-turbulent transition modeling was applied to both JSM configuration, and had an overall favorable impact on the lift predictions.

HiLiftPW-3↗

DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Chemical and structural characterization of EUV photoresists as a function of depth by standing-wave x-ray photoelectron spectroscopy

The success in the miniaturization of the electronic device constituents depends mostly on the photolithographic techniques. Recently, to achieve patterning at the sub-10-nm node, extreme ultraviolet (EUV) lithography has been introduced into high volume production. Continued scaling of EUV via increased numerical aperture to achieve nodes at 3-nm and below requires the development of fundamentally new patterning materials and new characterization methods. Current EUV-resist film thicknesses are in the 20- to 40-nm range, and further thickness reduction is required for the next generation. Therefore, interfaces become exceedingly important, and the properties of the resist film would be dominated by top and bottom interfacial effects. X-ray photoelectron spectroscopy (XPS) combined with standing-wave excitation (SW-XPS), a fairly new method in the EUV lithography field, previously had been largely applied in multilayers and superlattices for characterizing the composition and electronic structure of buried layers and interfaces as a function of depth. We applied the SW-XPS method to organic/inorganic photoresists to provide depth-selective information on their structural and chemical conditions of as a function of temperature, EUV exposure, different underlayers, and other fundamental parameters. As a first attempt, we perform an SW-XPS feasibility study on self-assembled monolayer (SAM) films after exposure to an electron beam. By SW-XPS, we determined that the interface between the Al 2 O 3 underlayer and the SAMs is smooth, with a mean roughness of about 0.2 nm. Moreover, we determined that the SAM chains are, on average, tilted by 1/430 deg off the sample normal. The SW-XPS results also suggest that the SAM is not a perfectly aligned and uniform monolayer, with some areas having thickness higher than a single monolayer. We demonstrated that SW-XPS can provide useful information on ultrathin materials with high potential for being used as a characterization method of organic/inorganic photoresists.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Impact of the adhesion-force lever-arm “a” on the Rock ‘n’ Roll resuspension model and how to compute it from contact mechanics

The paper proposes a methodology to fill a gap in the context of mechanistic particle resuspension models related to the adhesion and lift force lever arms ( a ): to date, only one experimental observation exists from a centrifuge experiment with a specific particle/surface pair which found r P / a = 100 and assumed that the contact points were symmetric with respect to the particle center. However, the Reeks and Hall’s (2001) model is highly sensitive to this parameter, which therefore cannot be used as-is for different particle diameters or materials. This paper proposes a methodology to compute the adhesion and lift force lever arms ( a A and a L , respectively) based on Atomic Force Microcopy (AFM) surface roughness measurements and contact mechanics arguments. In practice, a spherical, perfectly smooth particle is brought in contact (computationally) with the measured surface roughness and is then rotated by the point of contact to determine the two or more asperities over which the particle would sit on the surface. A method to compute the asperity radius of curvature is devised to compute the asperity deformation and the correct partitioning of the total deformation between the particle and the asperity is presented. For the glass surface under consideration, the asperity deformation was negligible, i.e., it was below the van der Waals radius, which is the limit of applicability of contact mechanics. The Reeks and Hall’s (2001) model is then extended to account for the joint probability of a A and a L . Significant differences in particle resuspended after a day in common atmospheric conditions are found between the approach that uses the lever-arm distributions or their mean values. Also, important differences are found when comparing the lever-arm distribution and r P / a = 100. Hence, one should be cautious of using r P / a = 100 for surface/particle pairs differing from those in the original study. Finally, limits of applicability of the theories used are presented together with considerations regarding how to extend the method to non-spherical particles and different materials.

42 ENGINEERING↗

DOE OSTI2023

Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow

In many areas of constrained optimization, representing all possible constraints that give rise to an accurate feasible region can be difficult and computationally prohibitive for online use. Satisfying feasibility constraints becomes more challenging in high-dimensional, non-convex regimes which are common in engineering applications. A prominent example that is explored in the manuscript is the security-constrained optimal power flow (SCOPF) problem, which minimizes power generation costs, while enforcing system feasibility under contingency failures in the transmission network. In its full form, this problem has been modeled as a nonlinear two-stage stochastic programming problem. In this work, we propose a hybrid structure that incorporates and takes advantage of both a high-fidelity physical model and fast machine learning surrogates. Neural network (NN) models have been shown to classify highly non-linear functions and can be trained offline but require large training sets. In this work, we present how model-guided sampling can efficiently create datasets that are highly informative to a NN classifier for non-convex functions. We show how the resultant NN surrogates can be integrated into a non-linear program as smooth, continuous functions to simultaneously optimize the objective function and enforce feasibility using existing non-linear solvers. Overall, this allows us to optimize instances of the SCOPF problem with an order of magnitude CPU improvement over existing methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1971

Analysis of transient, linear wave propagation in shells by the finite difference method

The applicability of the finite difference method to propagation problems in shells, and the response of a cylindrical shell with cutouts to both longitudinal and radial transient excitations are investigated. It is found that the only inherent limitation of the finite difference method is its inability to reproduce accurately response discontinuities. The short wave length limitations of thin shell theory create significant convergence difficulties may often be overcome through proper selection of finite difference mesh dimensions and temporal or spatial smoothing of the excitation. Cutouts produce moderate changes in early and intermediate time response of a cylindrical shell to axisymmetric pulse loads applied at one end. The cutouts may facilitate the undesirable late-time transfer of load-injected extensional energy into nonaxisymmetric flexural response.

Geers, T. L.↗

NASA NTRS1974

Reduction in redundancy of multichannel telemetric information by the method of adaptive discretization with associative sorting

The method of adaptive discretization is the most promising for elimination of redundancy from telemetry messages characterized by signal shape. Adaptive discretization with associative sorting was considered as a way to avoid the shortcomings of adaptive discretization with buffer smoothing and adaptive discretization with logical switching in on-board information compression devices (OICD) in spacecraft. Mathematical investigations of OICD are presented.

Kantor, A. V.↗

NASA NTRS1980

Rotordynamics analysis of the Space Shuttle main engine high-pressure oxidizer pump

This study describes the rotordynamics analysis of the Space Shuttle Main Engine (SSME) high-pressure oxidizer turbopump. Modal synthesis methods were used to account for the complex coupling of the pump and engine structure. Cross-coupling elements effecting rotor stability were included in the analysis. Results of the analysis indicated that smaller bearing clearances and a smooth turbine interstage seal would result in longer bearing life and improved stability. Subsequent testing with these design features has shown the same results.

Rowan, B. F.↗

NASA NTRS1986

Aircraft automatic-flight-control system with inversion of the model in the feed-forward path using a Newton-Raphson technique for the inversion

A new automatic flight control system concept suitable for aircraft with highly nonlinear aerodynamic and propulsion characteristics and which must operate over a wide flight envelope was investigated. This exact model follower inverts a complete nonlinear model of the aircraft as part of the feed-forward path. The inversion is accomplished by a Newton-Raphson trim of the model at each digital computer cycle time of 0.05 seconds. The combination of the inverse model and the actual aircraft in the feed-forward path alloys the translational and rotational regulators in the feedback path to be easily designed by linear methods. An explanation of the model inversion procedure is presented. An extensive set of simulation data for essentially the full flight envelope for a vertical attitude takeoff and landing aircraft (VATOL) is presented. These data demonstrate the successful, smooth, and precise control that can be achieved with this concept. The trajectory includes conventional flight from 200 to 900 ft/sec with path accelerations and decelerations, altitude changes of over 6000 ft and 2g and 3g turns. Vertical attitude maneuvering as a tail sitter along all axes is demonstrated. A transition trajectory from 200 ft/sec in conventional flight to stationary hover in the vertical attitude includes satisfactory operation through lift-cure slope reversal as attitude goes from horizontal to vertical at constant altitude. A vertical attitude takeoff from stationary hover to conventional flight is also demonstrated.

Smith, G. A.↗

NASA NTRS1987

High resolution upwind schemes for the three-dimensional incompressible Navier-Stokes equations

Based on flux-difference splitting, implicit high resolution schemes are constructed for efficient computations of steady-state solutions to the three-dimensional, incompressible Navier-Stokes equations in curvilinear coordinates. These schemes use first-order accurate Euler backward-time differencing and second-order central differencing for the viscous shear fluxes. Up to third-order accurate upwind differencing is achieved through a reconstruction of the solution from its cell averages. The reconstruction is accomplished by linear interpolation, where the node stencils are selected such that in regions of smooth solution the flow is highly resolved while spurious oscillations in regions of rapid changes in gradient are still suppressed. Fairly rapid convergence to steady-state solutions is attained with a completely vectorizable hybrid time-marching method. Flows around a sharp-edged delta wing are computed with the maximum accuracy of the upwind-differencing restricted to first-, second-, and third-order, to illustrate the effect of accuracy on the global and on the local vortical flow fields. The results are validated with experimental data.

Hartwich, PETER-M.↗

NASA NTRS1988

Photometric geodesy of main-belt asteroids. II - Analysis of lightcurves for poles, periods, and shapes

The assumption that asteroids can be modeled as smooth, featureless, triaxial ellipsoids that rotate about their shortest axes is presently used to study all but one of the 26 asteroids treated in the Weidenschilling et al. (1987) 'photometric geodesy' program. Rotational poles derived from three independent methods are used to determine each asteroid's sidereal period and triaxial ellipsoid axial ratios, together with their associated photometric parameters. The asteroids appear to have rotational poles that do not lie along their orbital planes.

Drummond, J. D.↗

NASA NTRS1992

On constructing three-dimensional overlapping grids with CMPGRD

Techniques for the construction of three-dimensional composite overlapping grids, using the grid construction program CMPGRD, are described. The overlapping approach can be used to generate grids for regions of complicated geometry. The grids can be constructed to be smooth and free from coordinate singularities. The ability to create smooth grids for complicated regions is an important first step towards the accurate numerical solution of partial differential equations. The creation of grids for surfaces defined by cross-sections such as an airplane wing is described. A method for integrating the patched surfaces generated by a computer aided design (CAD) package with the CMPGRD program is described. Additionally, the creation of grids in regions where surfaces intersect is described.

Henshaw, William D.↗

NASA NTRS2002

A Localized Tau Method PDE Solver

In this paper we present a new form of the collocation method that allows one to find very accurate solutions to time marching problems without the unwelcome appearance of Gibb's phenomenon oscillations. The basic method is applicable to any partial differential equation whose solution is a continuous, albeit possibly rapidly varying function. Discontinuous functions are dealt with by replacing the function in a small neighborhood of the discontinuity with a spline that smoothly connects the function segments on either side of the discontinuity. This will be demonstrated when the solution to the inviscid Burgers equation is discussed.

Cottam, Russell↗

NASA NTRS2013

Orion MPCV Touchdown Detection Threshold Development and Testing

A robust method of detecting Orion Multi ]Purpose Crew Vehicle (MPCV) splashdown is necessary to ensure crew and hardware safety during descent and after touchdown. The proposed method uses a triple redundant system to inhibit Reaction Control System (RCS) thruster firings, detach parachute risers from the vehicle, and transition to the post ]landing segment of the Flight Software (FSW). The vehicle crew is the prime input for touchdown detection, followed by an autonomous FSW algorithm, and finally a strictly time based backup timer. RCS thrusters must be inhibited before submersion in water to protect against possible damage due to firing these jets under water. In addition, neglecting to declare touchdown will not allow the vehicle to transition to post ]landing activities such as activating the Crew Module Up ]righting System (CMUS), resulting in possible loss of communication and difficult recovery. A previous AIAA paper gAssessment of an Automated Touchdown Detection Algorithm for the Orion Crew Module h concluded that a strictly Inertial Measurement Unit (IMU) based detection method using an acceleration spike algorithm had the highest safety margins and shortest detection times of other methods considered. That study utilized finite element simulations of vehicle splashdown, generated by LS ]DYNA, which were expanded to a larger set of results using a Kriging surface fit. The study also used the Decelerator Systems Simulation (DSS) to generate flight dynamics during vehicle descent under parachutes. Proto ]type IMU and FSW MATLAB models provided the basis for initial algorithm development and testing. This paper documents an in ]depth trade study, using the same dynamics data and MATLAB simulations as the earlier work, to further develop the acceleration detection method. By studying the combined effects of data rate, filtering on the rotational acceleration correction, data persistence limits and values of acceleration thresholds, an optimal configuration was determined. The lever arm calculation, which removes the centripetal acceleration caused by vehicle rotation, requires that the vehicle angular acceleration be derived from vehicle body rates, necessitating the addition of a 2nd order filter to smooth the data. It was determined that using 200 Hz data directly from the vehicle IMU outperforms the 40 Hz FSW data rate. Data persistence counter values and acceleration thresholds were balanced in order to meet desired safety and performance. The algorithm proved to exhibit ample safety margin against early detection while under parachutes, and adequate performance upon vehicle splashdown. Fall times from algorithm initiation were also studied, and a backup timer length was chosen to provide a large safety margin, yet still trigger detection before CMUS inflation. This timer serves as a backup to the primary acceleration detection method. Additionally, these parameters were tested for safety on actual flight test data, demonstrating expected safety margins.

Daum, Jared↗

DOE OSTI2024

A semi–automatic analytical methodology for characterizing the energy consumption of MRI systems using load duration curves

Background and purpose: Magnetic resonance imaging (MRI) scanners are a major contributor to greenhouse gas emissions from the healthcare sector, and efforts to improve energy efficiency and reduce energy consumption rely on quantification of the characteristics of energy consumption. The purpose of this work was to develop a semi-automatic analytical methodology for the characterization of the energy consumption of MRI systems using only the load duration curve (LDC). LDCs are a fundamental tool used across various fields to analyze and understand the behavior of loads over time. Methods: An electric current transformer sensor and data logger were installed on two 3T MRI scanners from two vendors, termed M1 (outpatient scanner) and M2 (inpatient/emergency scanner). Data was collected for 1 month (7/11/2023 to 8/11/2023). Active power was calculated, assuming a balanced three-phase system, using the average current measured across all three phases, a 480 V reference voltage for both machines, and vendor-provided power factors. An LDC was constructed for each system by sorting the active power values in descending order and computing the cumulative time (in units of percentage) for each data point. The first derivative of the LDC was then computed (LDC’), smoothed by convolution with a window function (sLDC’), and used to detect transitions between different system modes including (in descending power levels): scan, prepared-to-scan, idle, low-power, and off. The final, segmented LDC was used to measure time (% total time), total energy (kWh), and mean power (kW) for each system mode on both scanners. The method was validated by comparing mean power values, computed using the segmented 1-month LDC, for each nonproductive system mode (i.e., prepared-to-scan, idle, lower-power, and off) against power levels measured after a deliberate system shutdown was performed for each scanner (1 day worth of data). Results: The validation revealed differences in mean power values <1.4% for all nonproductive modes and both scanners. In the scan system mode, the mean power values ranged from 29.8 to 37.2 kW and the total energy consumed for 1 month ranged from 11 106 to 14 466 kWh depending on the scanner. Over the course of 1 month, the portion of time the scanners were in nonproductive modes ranged from 76% to 80% across scanners and the nonproductive energy consumption ranged from 8010 to 6722 kWh depending on the scanner. The M1 (outpatient) scanner consumed 99.9 and 183.9 kWh/day in idle mode for weekdays and weekends, respectively, because the scanner spent 23% more time proportionally in idle mode on the weekends. Conclusions: A semi-automatic method for quantifying energy consumption characteristics of MRI scanners was introduced and validated. This method is relatively simple to implement as it requires only power data from the scanners and avoids the technical challenges associated with extracting and processing scanner log files. Finally, the methodology enables quantitative evaluation of the power, time, and energy characteristics of MRI scanners in scan and nonproductive system modes, providing baseline data and the capability of identifying potential opportunities for enhancing the energy efficiency of MRI scanners.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Shape-Controlled NaTaO 3 by Flux-Mediated Synthesis

NaTaO 3 is a stable and wide bandgap n-type semiconductor material with many different applications. Here, a flux-mediated synthesis method is presented for NaTaO 3 resulting in highly distinctive, substrate covering shapes via precursor chemistry variation at comparatively low temperatures. It is found that the microstructure of the resulting NaTaO 3 films can be varied from nanocubes to smooth thin films. These shapes and surface chemistries can be correlated by employing density functional theory calculations and surface sensitive X-ray photoemission spectroscopy. This study provides guidance on how to synthesize the material and tailor its shape and surface termination for different applications. Finally, as a proof of concept of one possible application, NaTaO 3 is applied to perovskite solar cells as the electron transport layer, resulting in conversion efficiencies of >19%. Further, this study provides a new strategy for designing ternary oxide thin films for renewable energy applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗