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DOE OSTI2026

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

The second-order optical susceptibility of semiconductors $\chi^{(2)}_{ijk}(-2\omega;\omega,\omega)$ finds application in metrology, spectroscopy, telecommunications, material characterization, and quantum information. Pioneering calculations of $\chi^{(2)}_{ijk}(-2\omega;\omega,\omega)$ utilized non-orthogonal Gaussian orbitals centered at atoms. That formulation transitioned into plane-wave-based algorithms as time went by. As of late, nevertheless, multiple tools for calculating optical susceptibilities have recast the problem using Wannier (i.e. localized) orbitals, making a comeback onto frameworks based on localized basis sets. Here, in this work, we present an approach for calculating $\chi^{(2)}_{ijk}(-2\omega;\omega,\omega)$ reliant on numerical pseudo-atomic orbitals (PAOs) within perturbation theory in the velocity gauge. Its salient feature is a calculation of ‘Slater–Koster-like’ two-center integrals of the momentum operator in between PAOs identified by symmetry. The approach was successfully tested on paradigmatic cubic silicon carbide (3C-SiC) and gallium arsenide, for which linear responses are contributed as well.

Huamán, Angiolo [Univ. of Arkansas, Fayetteville, ↗

NASA NTRS2003

Airloads and Wake Geometry Calculations for an Isolated Tiltrotor Model in a Wind Tunnel

Th tiltrotor aircraft configuration has the potential to revolutionize air transportation by providing an economical combination of vertical take-off and landing capability with efficient, high-speed cruise flight. To achieve this potential it is necessary to have validated analytical tools that will support future tiltrotor aircraft development. These analytical tools must calculate tiltrotor aeromechanical behavior, including performance, structural loads, vibration, and aeroelastic stability, with an accuracy established by correlation with measured tiltrotor data. For many years such correlation has been performed for helicopter rotors (rotors designed for edgewise flight), but correlation activities for tiltrotors have been limited, in part by the absence of appropriate measured data. The recent test of the Tilt Rotor Aeroacoustic Model (TRAM) with a single, U4-scale V-22 rotor in the German-Dutch Wind Tunnel (DNW) now provides an extensive set of aeroacoustic, performance, and structural loads data. This paper will present calculations of airloads, wake geometry, and performance, including correlation with TRAM DNW measurements. The calculations were obtained using CAMRAD II, which is a modern rotorcraft comprehensive analysis, with advanced models intended for application to tiltrotor aircraft as well as helicopters. Comprehensive analyses have received extensive correlation with performance and loads measurements on helicopter rotors. The proposed paper is part of an initial effort to perform an equally extensive correlation with tiltrotor data. The correlation will establish the level of predictive capability achievable with current technology; identify the limitations of the current aerodynamic, wake, and structural models of tiltrotors; and lead to recommendations for research to extend tiltrotor aeromechanics analysis capability. The purpose of the Tilt Rotor Aeroacoustic Model (TRAM) experimental project is to provide data necessary to validate tiltrotor performance and aeroacoustic prediction methodologies and to investigate and demonstrate advanced civil tiltrotor technologies. The TRAM project is a key part of the NASA Short Haul Civil Tiltrotor (SHCT) project. The SHCT project is an element of the Aviation Systems Capacity Initiative within NASA. In April-May 1998 the TRAM was tested in the isolated rotor configuration at the Large Low-speed Facility of the German-Dutch Wind Tunnels (DNW). A preparatory test was conducted in December 1997. These tests were the first comprehensive aeroacoustic test for a tiltrotor, including not only noise and performance data, but airload and wake measurements as well. The TRAM can also be tested in a fill-span configuration, incorporating both rotors Lnd a fuselage model. The wind tunnel installation of the TRAM isolated rotor is shown. The rotor tested in the DNW was a 1/4-scale (9.5 ft diameter) model of the right-hand V-22 proprotor. The rotor and nacelle assembly was attached to an acoustically-treated, isolated rotor test stand through a mechanical pivot (the nacelle conversion axis). The TRAM was analyzed using the rotorcraft comprehensive analysis CAMRAD II. CAMRAD II is an aeromechanical analysis of helicopters and rotorcraft that incorporates a combination of advanced technologies, including multibody dynamics, nonlinear finite elements, and rotorcraft aerodynamics. The trim task finds the equilibrium solution (constant or periodic) for a steady state operating condition, in this case a rotor operating in a wind tunnel. For wind tunnel operation, the thrust and flapping are trimmed to target values. The aerodynamic model includes a wake analysis to calculate the rotor nonuniform induced-velocities, using a free wake geometry. The paper will present the results of CAMRAD II calculations compared to the TRAM DNW measurements for hover performance, helicopter mode performance, and helicopter mode airloads. An example of the hover performance results, comparing both mearements and calculations for the JVX (large scale) and TRAM (small scale) rotors, is shown. An example of the helicopter mode performance, showing the influence of the aerodynamic model (particularly the stall delay model) on the calculated power, induced power, and profile power is also shown. An example of the helicopter mode airloads, showing the influence of various wake and aerodynamic models on the calculations, is shown. Good correlation with measured airloads is obtained using the multiple-trailer wake model. The paper will present additional results, and describe and discuss the aerodynamic behavior in detail.

Johnson, Wayne↗

DOE OSTI2021

The bioprocess TEA calculator: An online technoeconomic analysis tool to evaluate the commercial competitiveness of potential bioprocesses

Techno-economic analysis connects R&D, engineering, and business. By linking process parameters to financial metrics, it allows researchers to understand the factors controlling the potential success of their technologies. In particular, metabolic and bioprocess engineering, as disciplines, are aimed at engineering cells to synthesize products with an ultimate goal of commercial deployment. As a result it is critical to be able to understand the potential impact of strain engineering strategies and lab scale results on commercial potential. To date, while numerous techno-economic models have been developed for a wide variety of bioprocesses, they have either required process engineering expertise to adapt and/or use or do not directly connect financial outcomes to potential strain engineering results. Despite the clear value of techno-economic analysis, these challenges have made it inaccessible to many researchers. Furthermore, the tool, currently focused on aerobic fermentation processes, can be used to understand the impact of fermentation level metrics on the commercial potential of a bioprocess for the production of a wide variety of organic molecules. Using the calculator, I review the commercially relevant targets for an aerobic bioprocess for the production of diethyl malonate.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2003

Forward-Swept Fan Flutter Calculated Using TURBO Code

Flutter, a self-excited dynamic instability arising because of fluid structure interaction, can be a significant design problem for rotor blades in gas turbines. Blade shapes influenced by noise-reduction requirements increase the likelihood of flutter in modern blade designs. Validated numerical methods provide designers an invaluable tool to calculate and avoid the flutter instability during the design phase. Toward this objective, a flutter analysis code, TURBO, was developed and validated by researchers from the NASA Glenn Research Center and other researchers working under grants and contracts with Glenn. The TURBO code, which is based on unsteady three-dimensional Reynolds-averaged Navier-Stokes equations was used to calculate the observed flutter of a forward-swept fan. The forward-swept experimental fan, designed to reduce noise, showed flutter at part-speed conditions during wind tunnel tests.

Srivastava, Rakesh↗

DOE OSTI2018

NREL Tools Help Identify and Evaluate Renewable Energy Projects

NREL offers no-cost, publicly available web tools that can be used throughout the development of behind-the-meter renewable energy projects. These tools help gauge initial project potential, optimize system sizing, and refine project economics. This flyer compares four tools that can be used at various stages of project development: Economic Site Analysis (ESA) Tool, PVWatts Calculator, REopt (TM) Lite, and System Advisor Model (SAM).

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Decay Heat Quantification in the High Temperature Test Reactor

The proper calculation of decay heat is necessary for both postulated accidents as well as normal spent fuel repository safety analysis. Since the 1970s, the nuclear industry has primarily relied on the use of the ANSI/ANS-5.1 standard or one of it’s predecessors as the tool for calculating such heat. However, different reactor systems can have substantially different materials, neutron spectrums, operating characteristics, etc.…that lead to vastly different isotopic compositions in the fuel over time. The ANSI/ANS-5.1 standard is specific to Light Water Reactors, and thus may not be well suited for other systems such as high temperature gas reactors. Recent developments in the SCALE 6 code developed at Oak Ridge National Laboratory have allowed for a more accurate treatment of the complexity associated with high temperature reactor TRISO fuel. Also, the standalone isotopic depletion and generation code ORIGEN-S, a module of SCALE, has been validated against experimental data for LWRs for properly characterizing decay heat. And most recently, Japan Atomic Energy Agency has used the ORIGEN code to generate HTGR cross section libraries to be used to quantify the decay heat generated in the High Temperature Engineering Test Reactor at the Oarai Research and Development Center. Given the Idaho National Laboratory’s continued research into the viability of HTGRs as a next generation power reactor, an independent decay heat quantification analysis has been performed for a variety of fuel enrichments, TRISO particle packing fractions, and fuel temperatures using a similar approach. Furthermore, these data are then used as input into the RAVEN code developed at INL. A Reduced Order Model mathematical model in RAVEN is ‘trained’ to create a response mechanism to the various input parameters. Preliminary results demonstrate the potential for using this methodology to accurately predict decay heat generation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Strength Ranking of Hard-Alloy Cutting Inserts of Different Shape

The stress–strain state of replaceable polyhedral inserts in composite tools is calculated by the finite-element method. The influence of the insert’s design parameter, the basing and attachment configuration, and the load on the stress and strain is established. Besides the strength of the inserts, attention is paid to the positional accuracy in the tool housing. Cutting inserts of maximum strength have been developed and patented.

42 ENGINEERING↗

NASA NTRS1986

Computation of multi-dimensional viscous supersonic jet flow

A new method has been developed for two- and three-dimensional computations of viscous supersonic flows with embedded subsonic regions adjacent to solid boundaries. The approach employs a reduced form of the Navier-Stokes equations which allows solution as an initial-boundary value problem in space, using an efficient noniterative forward marching algorithm. Numerical instability associated with forward marching algorithms for flows with embedded subsonic regions is avoided by approximation of the reduced form of the Navier-Stokes equations in the subsonic regions of the boundary layers. Supersonic and subsonic portions of the flow field are simultaneously calculated by a consistently split linearized block implicit computational algorithm. The results of computations for a series of test cases relevant to internal supersonic flow is presented and compared with data. Comparison between data and computation are in general excellent thus indicating that the computational technique has great promise as a tool for calculating supersonic flow with embedded subsonic regions. Finally, a User's Manual is presented for the computer code used to perform the calculations.

Kim, Y. N.↗

DOE OSTI2017

Bend Magnet Heat Loads and Out of Orbit Scenarios

This paper presents an analytical calculation of the spatial power spectrum emitted from relativistic electrons passing through a series of bend magnets. Using lattice files from the software Elegant, both the ideal and missteered trajectories taken by the beam are considered in determination of the power profile. Calculations were performed for the Advanced Photon Source Upgrade multi-bend-achromat storage-ring. The power distribution and integrated total power values are in agreement with Synrad, a monte-carlo based program developed at CERN, within one percent error. The analytic solution used in this software gives a both quick and accurate tool for calculating the heat load on a photon absorber. The location and orientation can be optimized in order to reduce the peak intensity and thus the maximum thermal stress. The program can be used with any optimization or FEA software and gives rise to a versatile set of uses. [1]

MAGNET HEAT LOADS↗

DOE OSTI2026

State Technical Assistance - New Mexico Energy and Conservation Management Division Report [Slides]

The New Mexico Energy and Conservation Management Division (ECMD) sought technical assistance to enhance their ability to evaluate program impacts using the Low-Income Energy Affordability Data (LEAD) tool. NLR assisted ECMD in leveraging the LEAD tool to calculate and analyze energy burden across electric utility service areas, enabling them to assess program outcomes more effectively. To meet ECMD's goals, NLR developed a customized methodology to calculate utility-specific energy burden metrics using census tract data and available utility service area information from the Energy Information Administration (EIA). While acknowledging some limitations in the EIA dataset, NLR estimated the percentage of households within each service territory and incorporated relevant filters such as income, housing characteristics, and other demographics from the LEAD tool. The analysis provided ECMD with a new capability to evaluate program success based on energy savings, reductions in energy burden, and other performance indicators. The data and methodology also support discussions with utilities to improve the accuracy of service territory datasets. ECMD can use the outputs to track program effectiveness and plan future initiatives. NLR offered the possibility of follow-on work, including capacity-building for ECMD to repeat the analysis independently and the option to refine the analysis with updated service.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS2011

On Calculation Methods and Results for Straight Cylindrical Roller Bearing Deflection, Stiffness, and Stress

The purpose of this study was to assess some calculation methods for quantifying the relationships of bearing geometry, material properties, load, deflection, stiffness, and stress. The scope of the work was limited to two-dimensional modeling of straight cylindrical roller bearings. Preparations for studies of dynamic response of bearings with damaged surfaces motivated this work. Studies were selected to exercise and build confidence in the numerical tools. Three calculation methods were used in this work. Two of the methods were numerical solutions of the Hertz contact approach. The third method used was a combined finite element surface integral method. Example calculations were done for a single roller loaded between an inner and outer raceway for code verification. Next, a bearing with 13 rollers and all-steel construction was used as an example to do additional code verification, including an assessment of the leading order of accuracy of the finite element and surface integral method. Results from that study show that the method is at least first-order accurate. Those results also show that the contact grid refinement has a more significant influence on precision as compared to the finite element grid refinement. To explore the influence of material properties, the 13-roller bearing was modeled as made from Nitinol 60, a material with very different properties from steel and showing some potential for bearing applications. The codes were exercised to compare contact areas and stress levels for steel and Nitinol 60 bearings operating at equivalent power density. As a step toward modeling the dynamic response of bearings having surface damage, static analyses were completed to simulate a bearing with a spall or similar damage.

Krantz, Timothy L.↗

NASA NTRS1978

A computational scheme usable for calculating the plume backflow region

The effects of the nozzle wall boundary layer on the plume flowfield are neglected in the majority of computational schemes which exist for the calculation of rocket engine exhaust plume flowfields. This neglect, which is unimportant in many applications, becomes unacceptable for applications where a surface which can be adversely affected by plume impingement forces, heating, or contamination is located behind the nozzle exit plane in what is called the 'plume backflow region'. The flow in this region originates in, and is highly affected by, the nozzle wall boundary layer. The inclusion of the effects of the boundary layer in the calculations is required for an appropriate determination of the flowfield properties within this region. A description is presented of the results of modifications of a method-of-characteristics computer program. The modifications were made to include the effects of the nozzle wall boundary layer on the plume flowfield. A comparison of computed and experimental data indicates that the employed computer program may be a useful tool for calculating the entire plume flowfield for liquid propellant rocket engines.

Cooper, B. P., Jr.↗

DOE OSTI2022

Deep Learning-Assisted Real-Time Forward Modeling of Electromagnetic Logging in Complex Formations

Higher dimensional (i.e., 2-D and 3-D) modeling is indispensable to correctly evaluate the responses of electromagnetic logging tools in complex formation environments. However, limited by the high computational cost of rigorous modeling such as finite difference method and the finite element method, the real-time applications in the well logging industry primarily rely on the 1-D forward solver, which would result in erroneous formation evaluation for complex scenarios. As a result, aiming at realizing fast modeling for electromagnetic logging tools in complex formations, this paper proposes a general framework assisted by deep neural networks (DNNs). The framework consists of three modules: earth model classification, parameter extraction, and surrogate construction. Separate DNNs are trained and tested for different modules. The accuracy and efficiency of the DNN assisted fast modeling are validated by several experiments. Here, this study finds that the fast modeling assisted by DNNs is able to calculate the tool responses and reconstruct the subsurface formations in real-time.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Simple non-perturbative resummation schemes beyond mean-field: case study for scalar $\phi^4$ theory in 1+1 dimensions

I present a sequence of non-perturbative approximate solutions for scalar $\phi^4$ theory for arbitrary interaction strength, which contains, but allows to systematically improve on, the familiar mean-field approximation. This sequence of approximate solutions is apparently well-behaved and numerically simple to calculate since it only requires the evaluation of (nested) one-loop integrals. To test this resummation scheme, the case of $\phi^4$ theory in 1+1 dimensions is considered, finding approximate agreement with known results for the vacuum energy and mass gap up to the critical point. Because it can be generalized to other dimensions, fermionic fields and finite temperature, the resummation scheme could potentially become a useful tool for calculating non-perturbative properties approximately in certain quantum field theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

SU-C-204-06: Monte Carlo Dose Calculation for Kilovoltage X-Ray-Psoralen Activated Cancer Therapy (X-PACT): Preliminary Results

Purpose: X-PACT is an experimental cancer therapy where kV x-rays are used to photo-activate anti-cancer therapeutics through phosphor intermediaries (phosphors that absorb x-rays and re-radiate as UV light). Clinical trials in pet dogs are currently underway (NC State College of Veterinary Medicine) and an essential component is the ability to model the kV dose in these dogs. Here we report the commissioning and characterization of a Monte Carlo (MC) treatment planning simulation tool to calculate X-PACT radiation doses in canine trials. Methods: FLUKA multi-particle MC simulation package was used to simulate a standard X-PACT radiation treatment beam of 80kVp with the Varian OBI x-ray source geometry. The beam quality was verified by comparing measured and simulated attenuation of the beam by various thicknesses of aluminum (2–4.6 mm) under narrow beam conditions (HVL). The beam parameters at commissioning were then corroborated using MC, characterized and verified with empirically collected commissioning data, including: percent depth dose curves (PDD), back-scatter factors (BSF), collimator scatter factor(s), and heel effect, etc. All simulations were conducted for N=30M histories at M=100 iterations. Results: HVL and PDD simulation data agreed with an average percent error of 2.42%±0.33 and 6.03%±1.58, respectively. The mean square error (MSE) values for HVL and PDD (0.07% and 0.50%) were low, as expected; however, longer simulations are required to validate convergence to the expected values. Qualitatively, pre- and post-filtration source spectra matched well with 80kVp references generated via SPEKTR software. Further validation of commissioning data simulation is underway in preparation for first-time 3D dose calculations with canine CBCT data. Conclusion: We have prepared a Monte Carlo simulation capable of accurate dose calculation for use with ongoing X-PACT canine clinical trials. Preliminary results show good agreement with measured data and hold promise for accurate quantification of dose for this novel psoralen X-ray therapy. Funding Support, Disclosures, & Conflict of Interest: The Monte Carlo simulation work was not funded; Drs. Adamson & Oldham have received funding from Immunolight LLC for X-PACT research.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2013

Applications of Automation Methods for Nonlinear Fracture Test Analysis

Using automated and standardized computer tools to calculate the pertinent test result values has several advantages such as: 1. allowing high-fidelity solutions to complex nonlinear phenomena that would be impractical to express in written equation form, 2. eliminating errors associated with the interpretation and programing of analysis procedures from the text of test standards, 3. lessening the need for expertise in the areas of solid mechanics, fracture mechanics, numerical methods, and/or finite element modeling, to achieve sound results, 4. and providing one computer tool and/or one set of solutions for all users for a more "standardized" answer. In summary, this approach allows a non-expert with rudimentary training to get the best practical solution based on the latest understanding with minimum difficulty.Other existing ASTM standards that cover complicated phenomena use standard computer programs: 1. ASTM C1340/C1340M-10- Standard Practice for Estimation of Heat Gain or Loss Through Ceilings Under Attics Containing Radiant Barriers by Use of a Computer Program 2. ASTM F 2815 - Standard Practice for Chemical Permeation through Protective Clothing Materials: Testing Data Analysis by Use of a Computer Program 3. ASTM E2807 - Standard Specification for 3D Imaging Data Exchange, Version 1.0 The verification, validation, and round-robin processes required of a computer tool closely parallel the methods that are used to ensure the solution validity for equations included in test standard. The use of automated analysis tools allows the creation and practical implementation of advanced fracture mechanics test standards that capture the physics of a nonlinear fracture mechanics problem without adding undue burden or expense to the user. The presented approach forms a bridge between the equation-based fracture testing standards of today and the next generation of standards solving complex problems through analysis automation.

Allen, Phillip A.↗

DOE OSTI2019

Validation of the AltRAM Physics Models for use with Compressed Natural Gas

The Alternative Fuels Risk Assessment Models (A1tRAM) toolkit combines Quantitative Risk Assessment (QRA) with simulations of unignited dispersion, ignited turbulent diffusion flames, and indoor accumulation with delayed ignition of fuels. The models of the physical phenomena need to be validated for each of the fuels in the toolkit. This report shows the validation for methane which is being used as a surrogate for natural gas. For the unignited dispersion model, seven previously published experiments from credible sources were used to validate. The validation looked at gas concentrations with respect to the distance from the release point. Four of these were underexpanded jets (i.e. release velocity equal to or greater than local speed of sound) and the other three subsonic releases. The methane plume model in AltRAM matched both varieties well, with higher accuracy for the underexpanded releases. For the jet flame model, we compared the heat flux and thermal radiation data reported from five separate turbulent jet flame experiments to the quantities calculated by A1tRAM. Four of the five datasets were for underexpanded diffusion jets flames. While the results still match well enough to give a good estimate of what is occurring, the error is higher than what was seen with the plume model. For the underexpanded flames A1tRAM provided reasonable approximations, which would lead to conservative risk assessments. Some modeling errors can be attributed to environmental effects (i.e. wind) since most large scale flame experiments are conducted outdoors. A1tRAM has been shown to be a reasonably accurate tool for calculating the concentration or flame properties of natural gas releases. Improvements could still be made for the plume of subsonic releases and radiative heat fluxes to reduce the conservative nature of these predictions. These models can provide valuable information for the risk assessment of natural gas infrastructure.

03 NATURAL GAS↗

DOE OSTI2021

Analytical Framework for Homeowner-Focused Computational Cost-Benefit Mitigation Decision Making

As a result of increasing windstorm losses in the United States over the past 50 years, a variety of residential wind hazard mitigation strategies have been recommended. Wind hazard mitigation undoubtedly reduces windstorm losses; however, little customized information is available to support the economic decision-making process for individual stakeholders, especially at the consumer level. Therefore, there is a need for decision support tools to calculate, evaluate, and present the economic benefits of mitigation over variable decision-making time horizons for unique building characteristics in specific geographical locations. This paper presents a cost-benefit computational decision-making recommendation framework that evaluates and presents the cost effectiveness of mitigation, customized based on location, years of interest, and building characteristics. The decision-making framework consists of two cores. The user-independent core and user-dependent core which consists of eight steps, divided into four subprocesses: (1) data acquisition, (2) data evaluation, (3) cost-benefit calculation, and (4) results comparison and decision making. To demonstrate the framework, a wood-framed single-family home in light suburban terrain in Golden Meadow, Louisiana, is used as a case study, considering retrofit mitigation with a $15,000 budget and a decision-making time horizon of 30 years. The case study provides six mitigation options, with cost ranging between approximately $2,000 and $15,000 and net benefit/cost ratios ranging from 2.4 to 13. Once fully implemented in a decision making information tool, the developed mitigation recommendation framework will provide valuable information that can be used by home designers, builders, owners, and other stakeholders to better understand the economic facets of wind hazard mitigation, providing critical information as part of the overall decision-making process.

Orooji, Fatemeh↗