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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.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters

In this work, we report results of vibrational corrections to the second hyperpolarizabilities of Al{sub 2}P{sub 2}, Al{sub 3}P{sub 3}, Al{sub 4}P{sub 4}, Al{sub 6}P{sub 6}, and Al{sub 9}P{sub 9} clusters. The vibrational corrections were calculated through the perturbation theoretic method of Bishop and Kirtman and also using a variational methodology at the second order Møller-Plesset perturbation theory level with the aug-cc-pVDZ basis set. Results show that the vibrational corrections are important, accounting for more than half of the corresponding electronic second hyperpolarizabilities at the static limit. Comparisons between results obtained through both methods show very good agreements for the terms [α{sup 2}] and [μβ] but significant differences for the term [μ{sup 2}α]. Dynamic vibrational corrections to the second hyperpolarizabilities related to the dc-second harmonic generation, intensity dependent refractive index, and dc-Kerr nonlinear optical processes are also reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High fidelity simulation and analysis of liquid jet atomization in a gaseous crossflow at intermediate Weber numbers

Recent advances in numerical methods coupled with the substantial enhancements in computing power and the advent of high performance computing have presented first principle, high fidelity simulation as a viable tool in the prediction and analysis of spray atomization processes. The credibility and potential impact of such simulations, however, has been hampered by the relative absence of detailed validation against experimental evidence. The numerical stability and accuracy challenges arising from the need to simulate the high liquid-gas density ratio across the sharp interfaces encountered in these flows are key reasons for this. In this work we challenge this status quo by presenting a numerical model able to deal with these challenges, employing it in simulations of liquid jet in crossflow atomization and performing extensive validation of its results against a carefully executed experiment with detailed measurements in the atomization region. We then proceed to the detailed analysis of the flow physics. The computational model employs the coupled level set and volume of fluid approach to directly capture the spatiotemporal evolution of the liquid-gas interface and the sharp-interface ghost fluid method to stably handle high liquid-air density ratio. Adaptive mesh refinement and Lagrangian droplet models are shown to be viable options for computational cost reduction. Moreover, high performance computing is leveraged to manage the computational cost. The experiment selected for validation eliminates the impact of inlet liquid and gas turbulence and focuses on the impact of the crossflow aerodynamic forces on the atomization physics. Validation is demonstrated by comparing column surface wavelengths, deformation, breakup locations, column trajectories and droplet sizes, velocities, and mass rates for a range of intermediate Weber numbers. Analysis of the physics is performed in terms of the instability and breakup characteristics and the features of downstream flow recirculation, and vortex shedding. Formation of “Λ” shape windward column waves is observed and explained by the combined upward and lateral surface motion. The existence of Rayleigh-Taylor instability as the primary mechanism for the windward column waves is verified for this case by comparing wavelengths from the simulations to those predicted by linear stability analyses. Physical arguments are employed to postulate that the type of instability manifested may be related to conditions such as the gas Weber number and the inlet turbulence level. The decreased column wavelength with increasing Weber number is found to cause enhanced surface stripping and early depletion of liquid core at higher Weber number. A peculiar “three-streak-two-membrane” liquid structure is identified at the lowest Weber number and explained as the consequence of the symmetric recirculation zones behind the jet column. It is found that the vortical flow downstream of the liquid column resembles a von Karman vortex street and that the coupling between the gas flow and droplet transport is weak for the conditions explored.

42 ENGINEERING↗
DOE OSTI2018

Iterative map-making with two-level preconditioning for polarized cosmic microwave background data sets: A worked example for ground-based experiments

Context. An estimation of the sky signal from streams of time ordered data (TOD) acquired by the cosmic microwave background (CMB) experiments is one of the most important steps in the context of CMB data analysis referred to as the map-making problem. The continuously growing CMB data sets render the CMB map-making problem progressively more challenging in terms of computational cost and memory in particular in the context of ground-based experiments with their operational limitations as well as the presence of contaminants. Aims. We study a recently proposed, novel class of the Preconditioned Conjugate Gradient (PCG) solvers which invoke two-level preconditioners in the context of the ground-based CMB experiments. We compare them against the PCG solvers commonly used in the map-making context considering their precision and time-to-solution. Methods. We compare these new methods on realistic, simulated data sets reflecting the characteristics of current and forthcoming CMB ground-based experiments. We develop a divide-and-conquer implementation of the approach where each processor performs a sequential map-making for a subset of the TOD. Results. We find that considering the map level residuals, the new class of solvers permits us to achieve a tolerance that is better than the standard approach by up to three orders of magnitude, where the residual level often saturates before convergence is reached. This often corresponds to an important improvement in the precision of the recovered power spectra in particular on the largest angular scales. The new method also typically requires fewer iterations to reach a required precision and therefore shorter run times are required for a single map-making solution. However, the construction of an appropriate two-level preconditioner can be as costly as a single standard map-making run. Nevertheless, if the same problem needs to be solved multiple times, for example, as in Monte Carlo simulations, this cost is incurred only once, and the method should be competitive, not only as far as its precision is concerned but also its performance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

While short-range noncovalent interactions (NCIs) are proving to be of importance in many chemical and biological systems, these atypical bindings happen within the so-called van der Waals envelope and pose an enormous challenge for current computational methods. We introduce SNCIAA, a database of 723 benchmark interaction energies of short-range noncovalent interactions between neutral/charged amino acids originated from protein x-ray crystal structures at the “gold standard” coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory with a mean absolute binding uncertainty less than 0.1 kcal/mol. Subsequently, a systematic assessment of commonly used computational methods, such as the second-order Møller−Plesset theory (MP2), density functional theory (DFT), symmetry-adapted perturbation theory (SAPT), composite electronic-structure methods, semiempirical approaches, and the physical-based potentials with machine learning (IPML) on SNCIAA is carried out. It is shown that the inclusion of dispersion corrections is essential even though these dimers are dominated by electrostatics, such as hydrogen bondings and salt bridges. Overall, MP2, ωB97M-V, and B3LYP+D4 turned out to be the most reliable methods for the description of short-range NCIs even in strongly attractive/repulsive complexes. SAPT is also recommended in describing short-range NCIs only if the δMP2 correction has been included. The good performance of IPML for dimers at close-equilibrium and long-range conditions is not transferable to the short-range. We expect that SNCIAA will assist the development/improvement/validation of computational methods, such as DFT, force-fields, and ML models, in describing NCIs across entire potential energy surfaces (short-, intermediate-, and long-range NCIs) on the same footing.

Chemistry↗
NASA NTRSDate not supplied

Wire-break Ignition Testing of Materials for Spacesuit Fire Hazard Control

The input design constraints applied to the extravehicular activity (EVA) spacesuit pose a significant challenge for mitigation of fire hazards. To minimize fatigue and increase comfort of the crewmember operating the suit, the suit pressure is lowered below sea level conditions with typical EVA suit designs operating with 4.3 psia (29.7 kPa). With the lowered operating pressures and the use of closed-loop life support, the suit requires elevated concentrations of oxygen, typically >95%. At these oxygen concentrations, nearly the entirety of the suit internal materials are flammable. This leaves one remaining possible control leg of the fire triangle: ignition sources. Since the Gemini and Apollo programs, this has been a risk that has undergone constant reassessment, with a focus on improved mitigation. After the Apollo I fire, an arc ignition method was developed and used to quantify ignition thresholds for in-suit materials resulting in a current limit for powered in-suit devices applied to all subsequent suit designs. After the discovery of a frayed spacesuit biomed cable on STS-113 during the Shuttle Program, the previous arcing method was repeated with additional methods developed to extend the testing further. One of those methods was wire-break ignition testing, in which the current in a single strand of wire was progressively increased, preheating the material in proximity with a resultant break and the application of a reasonably repeatable arc to ignite the material, all while exposed in the selected environment. This method was used to test a suite of spacesuit materials providing relative performance with respect to ignition with this configuration for application of energy. This paper discusses extension of the current data set to address recent material additions, lowering of energy test levels for quantification of materials too low to measure in previous testing, as well as future plans to improve this method.

Colin Campbell↗
DOE OSTI2020

Multi‐hypothesis comparison of Farquhar and Collatz photosynthesis models reveals the unexpected influence of empirical assumptions at leaf and global scales

Abstract Mechanistic photosynthesis models are at the heart of terrestrial biosphere models (TBMs) simulating the daily, monthly, annual and decadal rhythms of carbon assimilation ( A ). These models are founded on robust mathematical hypotheses that describe how A responds to changes in light and atmospheric CO 2 concentration. Two predominant photosynthesis models are in common usage: Farquhar (FvCB) and Collatz (CBGB). However, a detailed quantitative comparison of these two models has never been undertaken. In this study, we unify the FvCB and CBGB models to a common parameter set and use novel multi‐hypothesis methods (that account for both hypothesis and parameter variability) for process‐level sensitivity analysis. These models represent three key biological processes: carboxylation, electron transport, triose phosphate use (TPU) and an additional model process: limiting‐rate selection. Each of the four processes comprises 1–3 alternative hypotheses giving 12 possible individual models with a total of 14 parameters. To broaden inference, TBM simulations were run and novel, high‐resolution photosynthesis measurements were made. We show that parameters associated with carboxylation are the most influential parameters but also reveal the surprising and marked dominance of the limiting‐rate selection process (accounting for 57% of the variation in A vs. 22% for carboxylation). The limiting‐rate selection assumption proposed by CBGB smooths the transition between limiting rates and always reduces A below the minimum of all potentially limiting rates, by up to 25%, effectively imposing a fourth limitation on A . Evaluation of the CBGB smoothing function in three TBMs demonstrated a reduction in global A by 4%–10%, equivalent to 50%–160% of current annual fossil fuel emissions. This analysis reveals a surprising and previously unquantified influence of a process that has been integral to many TBMs for decades, highlighting the value of multi‐hypothesis methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Frequency Recovery in Power Grids Using High-Performance Computing

Maintaining electric power system stability is paramount, especially in extreme contingencies involving unexpected outages of multiple generators or transmission lines that are typical during severe weather events. Such outages often lead to large supply-demand mismatches followed by subsequent system frequency deviations from their nominal value. The extent of frequency deviations is an important metric of system resilience, and its timely mitigation is a central goal of power system operation and control. This paper develops a novel nonlinear model predictive control (NMPC) method to minimize frequency deviations when the grid is affected by an unforeseen loss of multiple components. Our method is based on a novel multi-period alternating current optimal power flow (ACOPF) formulation that accurately models both nonlinear electric power flow physics and the primary and secondary frequency response of generator control mechanisms. We develop a distributed parallel Julia package for solving the large-scale nonlinear optimization problems that result from our NMPC method and thereby address realistic test instances on existing high-performance computing architectures. Our method demonstrates superior performance in terms of frequency recovery over existing industry practices, where generator levels are set based on the solution of single-period classical ACOPF models.

nonlinear model predictive control↗
DOE OSTI2018

Optimizing Energy Efficiency of Plants: Quantitative Analysis of Carbon Flux

The efficiency in harvesting light energy is essential for both crop and feedstock productivity. Key targets for optimization of energy efficiency include energy capture, conversion, translocation and storage. Surprisingly little is known about the mechanisms of carbon allocation and the communication between source and sink. We surmise that regulatory networks that coordinate carbon partitioning and allocation might be control points and thus suitable for optimization by engineering. At a first step towards identifying such regulatory networks, our lab identified key players in missing steps of allocation, specifically cellular sugar uptake (SUT family, founding members identified by my team) and cellular efflux carriers (SWEET superfamily, founding members identified by my team). In plants, both classes of transporters are encoded by multigene families. We show that specific subsets of SWEETs serve critical roles in cellular sucrose efflux in the leaf for phloem loading, in seeds for seed filling, as well as in nectar section and vacuolar storage; similarly SUTs play critical roles in cellular uptake during phloem loading and seed filling. Access to the plant SWEETs provided the clues needed for identifying novel bacterial and human sugar transporters. Moreover, we found that pathogens hijack SWEETs to access the plants energy resources. In contrast to SUTs, which are predominantly proton symporters, SWEETs appear to function as facilitators, and thus must be tightly regulated to prevent spillover of carbon into cell walls. One of the key goals of this project was to identify such carriers, characterize the role of key members in carbon allocation. To decrypt the biological circuits we need novel diagnostic tools that, analogous to oscilloscopes in electrical engineering of circuit boards, allow us to quantify fluxes; here by monitoring sugars. Such probes can provide crucial information on systems properties such as metabolic impedance. To measure steady state metabolite levels with minimal invasive methods, and to develop impedance measurements in vivo, we constructed and optimized a set of probes, namely Förster Resonance Energy Transfer (FRET) nanosensors for glucose and sucrose. The probes monitor the concentration of a specific metabolite with high temporal resolution, and, since encoded genetically, can be targeted to specific cells or even specific cellular compartments and thus obtain measurements with cellular and subcellular resolution. We also developed a new platform for monitoring such sensors in vivo, the RootChip.

09 BIOMASS FUELS↗
NASA NTRS1979

Measured and predicted noise of the Avco-Lycoming YF-102 turbofan noise

Acoustic testing of the AVCO-Lycoming YF-102 turbofan engine was done on a static test stand in support of the quiet short-haul research aircraft acoustic design. Overall noise levels were dominated by the fan noise emanating from the exhaust duct, except at high power settings when combination tones were generated in the fan inlet. Component noise levels, calculated by noise prediction methods were in reasonable agreement with the measured results. Far-field microphones placed at ground level were found superior to those at engine centerline height, even at high frequencies.

Clark, B. J.↗
NASA NTRS1979

Measured and predicted noise of the AVCO-Lycoming YF-102 turbofan engine

Acoustic testing of the AVCO-Lycoming YF-102 turbofan engine was done on a static test stand at Lewis Research Center in support of the Quiet Short-Haul Research Aircraft (QSRA) acoustic design. Overall noise levels are dominated by the fan noise emanating from the exhaust duct, except at high power settings when combination tones are generated in the fan inlet. Component noise levels, calculated by noise prediction methods developed at Lewis Research Center for the ANOP program, are in reasonable agreement with the measured results. Far-field microphones placed at ground level were found superior to those at engine centerline height, even at high frequencies.

Clark, B. J.↗
NASA NTRS1984

A statistical correlation method for the retrieval of atmospheric moisture profiles by microwave radiometry

A statistical correlation technique is applied to the retrieval of vertical moisture profiles under clear-sky conditions from down-looking radiometric measurements of atmospheric radiation at microwave wavelengths. For a given set of channels, the method selects the optimum radiometric channels for estimating water vapor at specific pressure levels between the surface and 300 mb. The water vapor mixing ratio at these pressure levels is then calculated from a linear combination of the selected channel brightness temperatures. To test its validity the algorithm was applied, in a numerical experiment, to fifty independent tropical radiosondes. The rms absolute deviation of the estimated moisture profiles from the actual profiles was comparable to that obtained using an iterative retrieval method reported earlier. The statistical method, however, requires several orders of magnitude less computer time than the iterative method; it is suitable for high speed processing of large amounts of data.

Kakar, R. K.↗
DOE OSTI2023

Formally Verified ZTA Requirements for OT/ICS Environments with Isabelle/HOL: Preprint

The clean energy transformation led to the integration of distributed energy resources on a top of the grid, and so a substantial increase in the complexity of power grids infrastructure and the underlying operational technology environment. Operational technology environments are becoming a system of systems, integrating heterogeneous devices which are software/hardware intensive, have ever increasing demands to exploit advances in commodity of software/hardware infrastructures, and this for good reasons - improving energy systems requirements such as cybersecurity and resilience. In such a setting, system requirements at different levels mix, thus undesirable outcomes will surely happen. The use of formal methods will remove ambiguity, increase automation and provide high levels of assurance and reliability. In this paper, we contribute a methodology and a framework for the system level verification of zero trust architecture requirements in operational technology environments. We define a formal specification for the core functionalities of operational technology environments, the corresponding invariants, and security proofs. Of particular note is our modular approach for the formal verification of asynchronous interactions in operational technology environments. The formal specification and the proofs have been mechanized using the interactive theorem proving environment Isabelle/HOL.

formal methods↗
DOE OSTI2021

Multiscale design of nonlinear materials using a Eulerian shape optimization scheme

Motivated by recent advances in manufacturing, the design of materials is the focal point of interest in the material research community. One of the critical challenges in this field is finding optimal material microstructure for a desired macroscopic response. This work presents a computational method for the mesoscale-level design of particulate composites for an optimal macroscale-level response. The method relies on a custom shape optimization scheme to find the extrema of a nonlinear cost function subject to a set of constraints. Three key “modules” constitute the method: multiscale modeling, sensitivity analysis, and optimization. Multiscale modeling relies on a classical homogenization method and a nonlinear NURBS-based generalized finite element scheme to efficiently and accurately compute the structural response of particulate composites using a nonconformal discretization. A three-parameter isotropic damage law is used to model microstructure-level failure. An analytical sensitivity method is developed to compute the derivatives of the cost/constraint functions with respect to the design variables that control the microstructure's geometry. The derivation uncovers subtle but essential new terms contributing to the sensitivity of finite element shape functions and their spatial derivatives. Several structural problems are solved to demonstrate the applicability, performance, and accuracy of the method for the design of particulate composites with a desired macroscopic nonlinear stress-strain response.

42 ENGINEERING↗
DOE OSTI2016

Micropores and methods of making and using thereof

Disclosed herein are methods of making micropores of a desired height and/or width between two isotropic wet etched features in a substrate which comprises single-level isotropic wet etching the two features using an etchant and a mask distance that is less than 2.times. a set etch depth. Also disclosed herein are methods using the micropores and microfluidic devices comprising the micropores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Micropores and methods of making and using thereof

Disclosed herein are methods of making micropores of a desired height and/or width between two isotropic wet etched features in a substrate which comprises single-level isotropic wet etching the two features using an etchant and a mask distance that is less than 2× a set etch depth. Also disclosed herein are methods using the micropores and microfluidic devices comprising the micropores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Elements of Nondestructive Examination for the Visual Inspection of Composite Structures

Visual inspection (VI) of composite structures provides an effective, wide field survey to ensure design and material compliance is maintained for the entire service life of the manufactured component. Visual inspection is one of the most commonly used nondestructive inspection methods to assess surface defects on composites. By applying visual inspection elements, mechanical damage that could affect component residual strength can be identified and a disposition reached before a potentially catastrophic event occurs. This technique is non-contact and applied at all stages of the composite structure s processing and use. Additionally, VI is required to be performed in all service environments until decommission. By following Level I and Level II damage accept/reject criteria set forth in this document, the material review (MR) process can be initiated. This nondestructive evaluation (NDE) method should be complemented with additional NDE methods to best understand the nature of the observed indications. When VI identification is followed by interrogation using effective complimentary NDE methods, the final Material Review Board (MRB) disposition of the component can be effectively achieved. Although elements of the visual inspection method are discussed and expressly required by the various range standards (KNPR 8715.3 and AFSPCMAN 91-710), emphasis should be placed on supporting the interpretation of recorded visual observations. Sound engineering practices and procedures should be applied with the interpretation of nondestructive testing (NDT) results when the residual strength data specific to a vessel design is incomplete or absent.

Tommy B. Yoder↗
DOE OSTI2016

Galaxy bias from the Dark Energy Survey Science Verification data: Combining galaxy density maps and weak lensing maps

We measure the redshift evolution of galaxy bias for a magnitude-limited galaxy sample by combining the galaxy density maps and weak lensing shear maps for a ~116 deg 2 area of the Dark Energy Survey (DES) Science Verification (SV) data. This method was first developed in Amara et al. and later re-examined in a companion paper with rigorous simulation tests and analytical treatment of tomographic measurements. In this work we apply this method to the DES SV data and measure the galaxy bias for a i < 22.5 galaxy sample. We find the galaxy bias and 1σ error bars in four photometric redshift bins to be 1.12 ± 0.19 (z = 0.2–0.4), 0.97 ± 0.15 (z = 0.4–0.6), 1.38 ± 0.39 (z = 0.6–0.8), and 1.45 ± 0.56 (z = 0.8–1.0). These measurements are consistent at the 2σ level with measurements on the same data set using galaxy clustering and cross-correlation of galaxies with cosmic microwave background lensing, with most of the redshift bins consistent within the 1σ error bars. In addition, our method provides the only σ8 independent constraint among the three. We forward model the main observational effects using mock galaxy catalogues by including shape noise, photo-z errors, and masking effects. We show that our bias measurement from the data is consistent with that expected from simulations. With the forthcoming full DES data set, we expect this method to provide additional constraints on the galaxy bias measurement from more traditional methods. Moreover, in the process of our measurement, we build up a 3D mass map that allows further exploration of the dark matter distribution and its relation to galaxy evolution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

SU-E-J-97: Quality Assurance of Deformable Image Registration Algorithms: How Realistic Should Phantoms Be?

Purpose: Deformable image registration (DIR) has widespread uses in radiotherapy for applications such as dose accumulation studies, multi-modality image fusion, and organ segmentation. The quality assurance (QA) of such algorithms, however, remains largely unimplemented. This work aims to determine how detailed a physical phantom needs to be to accurately perform QA of a DIR algorithm. Methods: Virtual prostate and head-and-neck phantoms, made from patient images, were used for this study. Both sets consist of an undeformed and deformed image pair. The images were processed to create additional image pairs with one through five homogeneous tissue levels using Otsu’s method. Realistic noise was then added to each image. The DIR algorithms from MIM and Velocity (Deformable Multipass) were applied to the original phantom images and the processed ones. The resulting deformations were then compared to the known warping. A higher number of tissue levels creates more contrast in an image and enables DIR algorithms to produce more accurate results. For this reason, error (distance between predicted and known deformation) is utilized as a metric to evaluate how many levels are required for a phantom to be a realistic patient proxy. Results: For the prostate image pairs, the mean error decreased from 1–2 tissue levels and remained constant for 3+ levels. The mean error reduction was 39% and 26% for Velocity and MIM respectively. For head and neck, mean error fell similarly through 2 levels and flattened with total reduction of 16% and 49% for Velocity and MIM. For Velocity, 3+ levels produced comparable accuracy as the actual patient images, whereas MIM showed further accuracy improvement. Conclusion: The number of tissue levels needed to produce an accurate patient proxy depends on the algorithm. For Velocity, three levels were enough, whereas five was still insufficient for MIM.

60 APPLIED LIFE SCIENCES↗