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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

The coupling between flame surface dynamics and species mass conservation in premixed turbulent combustion

Current flamelot models based on a description of the flame surface dynamics require the closure of two inter-related equations: a transport equation for the mean reaction progress variable, (tilde)c, and a transport equation for the flame surface density, Sigma. The coupling between these two equations is investigated using direct numerical simulations (DNS) with emphasis on the correlation between the turbulent fluxes of (tilde)c, bar(pu''c''), and Sigma, (u'')(sub S)Sigma. Two different DNS databases are used in the present work: a database developed at CTR by A. Trouve and a database developed by C. J. Rutland using a different code. Both databases correspond to statistically one-dimensional premixed flames in isotropic turbulent flow. The run parameters, however, are significantly different, and the two databases correspond to different combustion regimes. It is found that in all simulated flames, the correlation between bar(pu''c'') and (u'')(sub S)Sigma is always strong. The sign, however, of the turbulent flux of (tilde)c or Sigma with respect to the mean gradients, delta(tilde)c/delta(x) or delta(Sigma)/delta(x), is case-dependent. The CTR database is found to exhibit gradient turbulent transport of (tilde)c and Sigma, whereas the Rutland DNS features counter-gradient diffusion. The two databases are analyzed and compared using various tools (a local analysis of the flow field near the flame, a classical analysis of the conservation equation for (tilde)(u''c''), and a thin flame theoretical analysis). A mechanism is then proposed to explain the discrepancies between the two databases and a preliminary simple criterion is derived to predict the occurrence of gradient/counter-gradient turbulent diffusion.

Trouve, A.↗
NASA NTRS1999

Turbulent Diffusivities for Momentum, Heat, Salt and Passive Scalars

A program began ten years ago to build a turbulence model to describe high Reynolds numbers flows. Specifically, the aim was to devise a model that would satisfy two basic conditions: reproduce available turbulence data (laboratory, numerical simulations, etc.) concerning shear driven flows, buoyancy driven flows, 2D turbulence, freely decaying turbulence etc., and yet be manageable so as to be used, for example, in GCM'S. The model was presented in a series of papers that have appeared in Physics of Fluids since 1996. A total of about 80 turbulence statistics were reproduced. The model has no adjustable parameters. The next step was to apply the model to construct the vertical diffusities K for moment K(sub m), temperature K(sub h), salt K(sub s), and passive scalars K(sub c). First, we took K(sub c) = K(sub h) and tested the model using the GFDL ocean model. The results for the profiles of T and S vs. depth are indistinguishable from those derided using the latest model, the KPP model by the NCAR group. Presently, we are running the same GFDL code relaxing the assumptive K(sub c) = K(sub h). Indeed, the turbulence model yelds a salt diffusivity that depends on R(sub i) and R(sub rho) = ((beta)(delta)S/(alpha)(delta)T/(delta)z) in such a way that K(sub s) may be quite different from K(sub h). Salt fingers and double diffusivity laboratory data are reproduced. Results from the ocean model will be available shortly. Finally, we are trying to derive the horizontal diffusivities with the goal of providing a physically acceptable representation of mesoscale eddies. The recently suggested GMW parameterization has improved several O-GCM results and the goal here is to try to derive/justify it from a turbulence model and/or propose improvements/modifications. Theoretical work is in progress.

Canuto, V. M.↗
NASA NTRS1992

Improved calculations for the C III 1907,1909 and Si III 1883,1892 electron density sensitive emission-line ratios, and a comparison with IUE observations

Atomic data are used in conjunction with the statistical equilibrium code of Dufton (1977) to calculate relative C III and Si III level populations, and hence emission-line strengths for a range of electron temperatures and densities. It is assumed that photoexcitation and deexcitaton rates are negligible in comparison with the corresponding collisional rates, that ionization to and recombination from other ionic levels are slow compared with bound-bound rates, and that all transitions are optically thin. The observed values of R1 and R2 for several planetary nebulae and a symbiotic star, measured from high-resolution spectra obtained with the IUE satellite, lead to electron densities that are compatible, and are also in good agreement with those deduced from line ratios in other species.

Keenan, F. P.↗
DOE OSTI2023

Advancement of hybrid fluid-kinetic modeling for HEDP and ICF science

We report on the development progress of a hybrid fluid-kinetic code for simulating fluids and plasmas in a wide range of environments, such as laser–matter interactions, inertial confinement fusion, magnetic confinement fusion, and pulsed power. The suite of numerical tools under development utilizes heterogeneous computer architectures and leverages the benefits of particle–based simulation techniques. By working to combine the kinetic particle-in-cell (PIC) model with a particle-based fluid simulation technique, such as smoothed particle hydrodynamics, we are developing a flexible framework capable of accurately modeling complex flows within and between kinetic and fluid regimes. The TriForce code is under development as a C++ framework for parallel, 3D, particle-based, hybrid fluid-kinetic plasma simulations. The fluid half of TriForce will be based upon the meshless smoothed-particle-hydrodynamics (SPH) approach, well-suited for shear, mixing, and turbulence, whereas the kinetic half resembles a traditional particle-in-cell (PIC) code; other particle-based approaches to fluid modeling that do use a mesh are also possible to use and are under investigation. Maxwell’s electromagnetic field equations are solved either via explicit or implicit algorithms or approximated via resistive magnetohydrodynamics (MHD) using an Ohm’s law and resulting induction equation (extended MHD is under development). A primary goal of enabling direct comparisons, from the same code, between results from the variants of MHD and implicit electromagnetic solutions is to improve our fundamental understanding of systems with magnetic fields. The code is under development to recover results from both radiation-MHD and fully kinetic codes in those limits, and is continuing to be developed from other follow-on grants to operate in between where both descriptions may co-exist and interact. For certain applications, it is desired for a simulation to contain fluid ions and electrons as well as kinetic ions and electrons. Typically, it is too computationally intensive to model a full-scale ICF or HEDP experiment fully kinetically since many cycles are expended with very small time steps on modeling the fluid part of a material that is well treated by the fluid approximation. In this case, many traditional PIC particles can be replaced with a single fluid particle representing the thermal part of the distribution function, and there are fewer needed kinetic particles, which describe the non-thermal part and can be sub-cycled relative to the fluid particle advance. Furthermore, a pure fluid code may, depending on the problem, simply lack many physically important details that are beyond the scope of its reduced approximations and assumptions. In this report, we summarize the objectives achieved in the development of the collisional and kinetic half of the code, and the physics problems to which the code has been applied in the areas of advanced and innovative fusion concepts, pulsed power, and magneto-inertial fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Comprehensive Kinetics on the C 7 H 7 Potential Energy Surface under Combustion Conditions

The automated kinetics workflow code, KinBot, was used to explore and characterize the regions of the C 7 H 7 potential energy surface that are relevant to combustion environments and especially soot inception. We first explored the lowest-energy region, which includes the benzyl, fulvenallene + H, and cyclopentadienyl + acetylene entry points. We then expanded the model to include two higher-energy entry points, vinylpropargyl + acetylene and vinylacetylene + propargyl. The automated search was able to uncover the pathways from the literature. In addition, three important new routes were discovered: a lower-energy pathway connecting benzyl with vinylcyclopentadienyl, a decomposition mechanism from benzyl that results in side-chain hydrogen atom loss to produce fulvenallene + H, and shorter and lower energy routes to the dimethylene-cyclopentenyl intermediates. We systematically reduced the extended model to a chemically relevant domain composed of 63 wells, 10 bimolecular products, 87 barriers, and 1 barrierless channel and constructed a master equation using the CCSD(T)-F12a/cc-pVTZ//ωB97X-D/6-311++G(d,p) level of theory to provide rate coefficients for chemical modeling. Our calculated rate coefficients show excellent agreement with measured ones. We also simulated concentration profiles and calculated branching fractions from the important entry points to provide an interpretation of this important chemical landscape.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Rapid Aero Modeling for Urban Air Mobility Aircraft in Computational Experiments

Rapid Aero Modeling (RAM) applied to computational testing, RAM-C, is an approach to efficiently and automatically obtain aerodynamic models during computational investigations. RAM-C is designed to estimate models appropriate for flight dynamics studies and simulations. The approach responds to a demand for experimental efficiency and model fidelity that has increased with growing aircraft complexity and aerodynamic nonlinearities associated with hybrid and electric vertical takeoff and landing (eVTOL) aircraft. In an Urban Air Mobility (UAM) transportation system, it is expected that aircraft will embrace many features from both airplanes and rotorcraft. These vehicles present many more factors than conventional aircraft which can lead to increased computational costs and missed key factor interactions when applying traditional testing and modeling methods. RAM-C provides feedback loops around computational codes to rapidly guide testing toward aerodynamic models meeting user-defined fidelity goals. It combines and extends concepts from design of experiment theory and aircraft system identification theory that allow the user the freedom to choose, in advance of the test, a specific level of fidelity in terms of prediction error. RAM-C only collects enough data required to meet the user-specified prediction error requirements thus saving computational time and resources. The overall achievable fidelity of the final model also depends on the accuracy of the test facility, or in this case, the computational modeling approach. Previous studies to support development of the RAM-T process were conducted in wind tunnel tests to assess potential metrics, algorithms, and procedures. This paper presents results from the next steps taken and tests conducted for the development of RAM-C technology and highlights some of the unique features of RAM applied eVTOL configurations in a computational study.

Aerodynamics↗
DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗
DOE OSTI2024

Type 1 Diabetes Genetic Risk in 109,954 Veterans With Adult-Onset Diabetes: The Million Veteran Program (MVP)

OBJECTIVE To characterize high type 1 diabetes (T1D) genetic risk in a population where type 2 diabetes (T2D) predominates. RESEARCH DESIGN AND METHODS Characteristics typically associated with T1D were assessed in 109,594 Million Veteran Program participants with adult-onset diabetes, 2011–2021, who had T1D genetic risk scores (GRS) defined as low (0 to <45%), medium (45 to <90%), high (90 to <95%), or highest (≥95%). RESULTS T1D characteristics increased progressively with higher genetic risk (P < 0.001 for trend). A GRS ≥90% was more common with diabetes diagnoses before age 40 years, but 95% of those participants were diagnosed at age ≥40 years, and their characteristics resembled those of individuals with T2D in mean age (64.3 years) and BMI (32.3 kg/m2). Compared with the low-risk group, the highest-risk group was more likely to have diabetic ketoacidosis (low GRS 0.9% vs. highest GRS 3.7%), hypoglycemia prompting emergency visits (3.7% vs. 5.8%), outpatient plasma glucose <50 mg/dL (7.5% vs. 13.4%), a shorter median time to start insulin (3.5 vs. 1.4 years), use of a T1D diagnostic code (16.3% vs. 28.1%), low C-peptide levels if tested (1.8% vs. 32.4%), and glutamic acid decarboxylase antibodies (6.9% vs. 45.2%), all P < 0.001. CONCLUSIONS Characteristics associated with T1D were increased with higher genetic risk, and especially with the top 10% of risk. However, the age and BMI of those participants resemble those of people with T2D, and a substantial proportion did not have diagnostic testing or use of T1D diagnostic codes. T1D genetic screening could be used to aid identification of adult-onset T1D in settings in which T2D predominates.

Yang, Peter K. (ORCID:0000000193796981)↗
NASA NTRS1990

Multiprocessing on supercomputers for computational aerodynamics

Very little use is made of multiple processors available on current supercomputers (computers with a theoretical peak performance capability equal to 100 MFLOPs or more) in computational aerodynamics to significantly improve turnaround time. The productivity of a computer user is directly related to this turnaround time. In a time-sharing environment, the improvement in this speed is achieved when multiple processors are used efficiently to execute an algorithm. The concept of multiple instructions and multiple data (MIMD) through multi-tasking is applied via a strategy which requires relatively minor modifications to an existing code for a single processor. Essentially, this approach maps the available memory to multiple processors, exploiting the C-FORTRAN-Unix interface. The existing single processor code is mapped without the need for developing a new algorithm. The procedure for building a code utilizing this approach is automated with the Unix stream editor. As a demonstration of this approach, a Multiple Processor Multiple Grid (MPMG) code is developed. It is capable of using nine processors, and can be easily extended to a larger number of processors. This code solves the three-dimensional, Reynolds averaged, thin-layer and slender-layer Navier-Stokes equations with an implicit, approximately factored and diagonalized method. The solver is applied to generic oblique-wing aircraft problem on a four processor Cray-2 computer. A tricubic interpolation scheme is developed to increase the accuracy of coupling of overlapped grids. For the oblique-wing aircraft problem, a speedup of two in elapsed (turnaround) time is observed in a saturated time-sharing environment.

Yarrow, Maurice↗
NASA NTRS1993

The 1992 Seals Flow Code Development Workshop

A two-day meeting was conducted at the NASA Lewis Research Center on August 5 and 6, 1992, to inform the technical community of the progress of NASA Contract NAS3-26544. This contract was established in 1990 to develop industrial and CFD codes for the design and analysis of seals. Codes were demonstrated and disseminated to the user community for evaluation. The peer review panel which was formed in 1991 provided recommendations on this effort. The technical community presented results of their activities in the area of seals, with particular emphasis on brush seal systems.

Flow↗
DOE OSTI2021

Devastator Parallel Discrete Event Simulation Runtime (Devastator) v1.0

The Devastator runtime is a modern C++ implementation of optimistic parallel discrete event simulation methods. Devastator allows simulation application code to productively specify their component and event functionality with C++14 constructs. It utilizes GASNet-EX for distributed memory communication and includes parallel performance optimizations such as light-weight thread message queues and asynchronous GVT. Furthermore, it supports efficient event broadcasts and pause-rewind-resume functionality to support periodic load balancing and outer loop optimization algorithms.

Chan, Cy↗
DOE OSTI2021

Structural basis for human ZBTB7A action at the fetal globin promoter

Elevated levels of fetal globin protect against β-hemoglobinopathies, such as sickle cell disease and β-thalassemia. Two zinc-finger (ZF) repressors, BCL11A and ZBTB7A/LRF, bind directly to the fetal globin promoter elements positioned at -115 and -200, respectively. Here, we describe X-ray structures of the ZBTB7A DNA-binding domain, consisting of four adjacent ZFs, in complex with the -200 sequence element, which contains two copies of four consecutive C:G base pairs. ZF1 and ZF2 recognize the 5' C:G quadruple, and ZF4 contacts the 3' C:G quadruple. Natural non-coding DNA mutations associated with hereditary persistence of fetal hemoglobin (HPFH) impair ZBTB7A DNA binding, with the most severe disruptions resulting from mutations in the base pairs recognized by ZF1 and ZF2. Our results firmly establish ZBTB7A/LRF as a key molecular regulator of fetal globin expression and inform genome-editing strategies that inhibit repressor binding and boost fetal globin expression to treat hemoglobinopathies.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Evaluation of the efficiency and fault density of software generated by code generators

Flight computers and flight software are used for GN&C (guidance, navigation, and control), engine controllers, and avionics during missions. The software development requires the generation of a considerable amount of code. The engineers who generate the code make mistakes and the generation of a large body of code with high reliability requires considerable time. Computer-aided software engineering (CASE) tools are available which generates code automatically with inputs through graphical interfaces. These tools are referred to as code generators. In theory, code generators could write highly reliable code quickly and inexpensively. The various code generators offer different levels of reliability checking. Some check only the finished product while some allow checking of individual modules and combined sets of modules as well. Considering NASA's requirement for reliability, an in house manually generated code is needed. Furthermore, automatically generated code is reputed to be as efficient as the best manually generated code when executed. In house verification is warranted.

Schreur, Barbara↗
DOE OSTI2021

Anomalous transport in the H-mode pedestal of Alcator C-Mod discharges

Anomalous transport in the H-mode pedestal region of five Alcator C-Mod discharges, representing a collisionality scan is analyzed. The understanding of anomalous transport in the pedestal region is important for the development of a comprehensive model for the H-mode pedestal slope. In this research, a possible role of the drift resistive inertial ballooning modes (Rafiq et al 2010 Phys. Plasmas 17 082511) in the edge of Alcator C-Mod discharges is analyzed. The stability analysis, carried out using the TRANSP code, indicates that the DRIBM modes are strongly unstable in Alcator C-Mod discharges with large electron collisionality. An improved interpretive analysis of H-mode pedestal experimental data is carried out utilizing the additive flux minimization technique (Pankin et al 2013 Phys. Plasmas 20 102501) together with the guiding-center neoclassical kinetic XGC0 code. The neoclassical and neutral physics are simulated in the XGC0 code and the anomalous fluxes are computed using the additive flux minimization technique. The anomalous fluxes are reconstructed and compared with each other for the collisionality scan Alcator C-Mod discharges. It is found that the electron thermal anomalous diffusivities at the pedestal top increase with the electron collisionality. This dependence can also point to the drift resistive inertial ballooning modes as the modes that drive the anomalous transport in the plasma edge of highly collisional discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Performance Characteristics of a Boundary Layer Ingesting Inlet - Distortion Tolerant Fan Through CFD Code Coupling

A method of constructing a high-fidelity simulation using two NASA CFD codes, Launch Ascent and Vehicle Aerodynamics (LAVA), which is the general-purpose solver, and a turbomachinery specific code NASA-TURBO (TURBO), will be presented. Validation of the code coupling is performed through comparison to experimental data obtained in the 2017 wind tunnel test of NASA’s Boundary Layer Ingesting Inlet - Distortion Tolerant Fan (BLI2DTF). For the simulation, the external flow field is computed by LAVA utilizing a steady-state Reynolds-averaged Navier-Stokes (RANS) methodology. Data from LAVA is exchanged with TURBO, which simulated the propulsor utilizing an unsteady-RANS methodology. A sensitivity analysis is performed using averaged and instantaneous data transfer between the two codes, as well as varying the amount of simulation time TURBO computes between updates. The results of the coupled simulations appear to replicate the BLI2DTF experiment correctly. Static pressure taps leading into and around the nacelle, total pressure ratio and efficiency of the propulsor, and profiles of total temperature, pressure, and Mach number at the rear measurement plane, aft of the propulsor, are in good agreement with experimental data. These results provide confidence that the coupled simulation is behaving in a physically realizable manner.

CFD↗