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At least 1,243 records · Page 69

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NASA NTRS1993

Mathematical description of complex chemical kinetics and application to CFD modeling codes

A major effort in combustion research at the present time is devoted to the theoretical modeling of practical combustion systems. These include turbojet and ramjet air-breathing engines as well as ground-based gas-turbine power generating systems. The ability to use computational modeling extensively in designing these products not only saves time and money, but also helps designers meet the quite rigorous environmental standards that have been imposed on all combustion devices. The goal is to combine the very complex solution of the Navier-Stokes flow equations with realistic turbulence and heat-release models into a single computer code. Such a computational fluid-dynamic (CFD) code simulates the coupling of fluid mechanics with the chemistry of combustion to describe the practical devices. This paper will focus on the task of developing a simplified chemical model which can predict realistic heat-release rates as well as species composition profiles, and is also computationally rapid. We first discuss the mathematical techniques used to describe a complex, multistep fuel oxidation chemical reaction and develop a detailed mechanism for the process. We then show how this mechanism may be reduced and simplified to give an approximate model which adequately predicts heat release rates and a limited number of species composition profiles, but is computationally much faster than the original one. Only such a model can be incorporated into a CFD code without adding significantly to long computation times. Finally, we present some of the recent advances in the development of these simplified chemical mechanisms.

Bittker, D. A.↗

NASA NTRS1993

Mathematical Description of Complex Chemical Kinetics and Application to CFD Modeling Codes

Bittker, D. A.↗

DOE OSTI2023

Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes

Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate the performance of energy storage. The application of commonly used cluster expansion techniques to model the intercalation thermodynamics of such systems ab initio is challenged by the combinatorial increase in configurational degrees of freedom as the number of species grows. Such challenges necessitate the efficient generation of lattice models without overfitting and proper sampling of the configurational space under the requirement of charge balance in ionic systems. In this work, we introduce a combined approach that addresses these challenges by (1) constructing a robust cluster expansion Hamiltonian using the sparse regression technique, including -norm regularization and structural hierarchy; and (2) implementing semigrand-canonical Monte Carlo to sample charge-balanced ionic configurations using the table-exchange method and an ensemble average approach. These techniques are applied to a disordered rocksalt oxyfluoride (LMNOF) that is part of a family of promising earth-abundant cathode materials. The simulated voltage profile is found to be in good agreement with experimental data and particularly provides a clear demonstration of the and oxygen contributions to the redox potential as a function of content.

25 ENERGY STORAGE↗

NASA NTRSDate not supplied

Vehicle Modeling During the Burning of Thermally Thick Samples in the Saffire V Experiments

In order to design a safer spacecraft in terms of fire prevention, detection and cleanup, the transport of combustion products and heat must be predicted. Large-scale fire data was provided by the Saffire payload within Northrup Grumman’s Cygnus vehicle after a resupply mission to the ISS. Solid materials, including thick thermoplastic samples were ignited to study flame spread and the effect a fire has on a vehicle. Sensors that measured species and temperature were placed within Cygnus. A model using Pyrosim was developed to predict the thick fuel burn events from Saffire V by using sensor data from Cygnus. The heat transfer coefficient between the cabin air and cargo was previously calibrated using the cotton fuel burn event, and provided a good prediction of the temperature response within the vehicle during the two thick fuel experiments. The difference between the Saffire inlet CO 2 sensor, and the forward port standoff CO 2 sensor, which is the closest to the Saffire outlet, was used as an input into the model. This method provided an excellent prediction of the CO 2 response in the other parts of the Cygnus.

fire safety↗

NASA NTRS1996

Volatile Hydroxide Species of Common Protective Oxides and their Role in High Temperature Corrosion

Thermodynamic data for volatile hydroxides and oxyhydroxides formed from the reaction of water vapor with Cr2O3, SiO2, A12O3, Y2O3,. and ZrO2 were assembled. The volatile species formed at temperatures between 800 and 2200K in model combustion environments containing 10% water vapor and 10% oxygen at 1 and 10 bar total pressure were calculated using free energy minimization techniques. Assuming an acceptable maximum vapor pressure limit for volatile species of 10 bar, an upper use temperature for these oxides was determined at 1 and 10 bar total pressure. The dependence of these volatile species on both water vapor and oxygen pressure was determined.

Opila, Elizabeth J.↗

NASA NTRS1998

Observational and Modeling Studies of Radiative, Chemical, and Dynamical Interactions in the Earth''s Atmosphere

A 3-dimensional model was developed to support mechanistic studies. The model solves the global primitive equations in isentropic coordinates, which directly characterize diabatic processes forcing the Brewer-Dobson circulation of the middle atmosphere. It's numerical formulation is based on Hough harmonics, which partition horizontal motion into its rotational and divergent components. These computational features, along with others, enable 3D integrations to be performed practically on RISC computer architecture, on which they can be iterated to support mechanistic studies. The model conserves potential vorticity quite accurately under adiabatic conditions. Forced by observed tropospheric structure, in which integrations are anchored, the model generates a diabatic circulation that is consistent with satellite observations of tracer behavior and diabatic cooling rates. The model includes a basic but fairly complete treatment of gas-phase photochemistry that represents some 20 chemical species and 50 governing reactions with diurnally-varying shortwave absorption. The model thus provides a reliable framework to study transport and underlying diabatic processes, which can then be compared against chemical and dynamical structure observed and in GCM integrations. Integrations with the Langley GCM were performed to diagnose feedback between simulated convection and the tropical circulation. These were studied in relation to tropospheric properties controlling moisture convergence and environmental conditions supporting deep convection, for comparison against mechanistic integrations of wave CISK that successfully reproduce the Madden-Julian Oscillation (MJO) of the tropical circulation. These comparisons were aimed at identifying and ultimately improving aspects of the convective simulation, with the objective of recovering a successful simulation of the MJO in the Langley GCM, behavior that should be important to budgets of upper-tropospheric water vapor and chemical species.

Salby, Murry↗

NASA NTRS2014

Neutrino Physics from the Cosmic Microwave Background and Large Scale Structure

This is a report on the status and prospects of the quantification of neutrino properties through the cosmological neutrino background for the Cosmic Frontier of the Division of Particles and Fields Community Summer Study long-term planning exercise. Experiments planned and underway are prepared to study the cosmological neutrino background in detail via its influence on distance-redshift relations and the growth of structure. The program for the next decade described in this document, including upcoming spectroscopic galaxy surveys eBOSS and DESI and a new Stage-IV CMB polarization experiment CMB-S4, will achieve sigma (sigma*mass(sub v)= 16 meV and sigma (Effective number of neutrino species) = 0.020. Such a mass measurement will produce a high significance detection of non-zero sigma*mass(sub v), whose lower bound derived from atmospheric and solar neutrino oscillation data is about 58 meV. If neutrinos have a minimal normal mass hierarchy, this measurement will definitively rule out the inverted neutrino mass hierarchy, shedding light on one of the most puzzling aspects of the Standard Model of particle physics - the origin of mass. This precise a measurement of Neff will allow for high sensitivity to any light and dark degrees of freedom produced in the big bang and a precision test of the standard cosmological model prediction that the effective number of neutrino species = 3.046.

Neutrinos↗

DOE OSTI2025

Atom Identification in Bilayer Moiré Materials with Gomb-Net

Moiré patterns in van der Waals bilayer materials complicate the analysis of atomic-resolution images, hindering the atomic-scale insight typically attainable with scanning transmission electron microscopy. Here, we report a method to detect the positions and identities of atoms in each of the individual layers that compose twisted bilayer heterostructures. We developed a deep learning model, Gomb-Net, which identifies the coordinates and atomic species in each layer, deconvoluting the moiré pattern. This enables layer-specific mapping of atomic positions and dopant distributions, unlike other commonly used segmentation models which struggle with moiré-induced complexity. Using this approach, we explored the Se atom substitutional site distribution in a twisted fractional Janus WS 2 -WS 2(1–x) Se 2x heterostructure and found that layer-specific implantation sites are unaffected by the moiré pattern’s local energetic or electronic modulation. In conclusion, this advancement enables atom identification within material regimes where it was not possible before, opening new insights into previously inaccessible material physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Development of an Advanced Computational Model for OMCVD of Indium Nitride

An advanced computational model is being developed to predict the formation of indium nitride (InN) film from the reaction of trimethylindium (In(CH3)3) with ammonia (NH3). The components are introduced into the reactor in the gas phase within a background of molecular nitrogen (N2). Organometallic chemical vapor deposition occurs on a heated sapphire surface. The model simulates heat and mass transport with gas and surface chemistry under steady state and pulsed conditions. The development and validation of an accurate model for the interactions between the diffusion of gas phase species and surface kinetics is essential to enable the regulation of the process in order to produce a low defect material. The validation of the model will be performed in concert with a NASA-North Carolina State University project.

Cardelino, Carlos A.↗

DOE OSTI2026

Development and assessment of models for turbulent Rayleigh-Taylor mixing using the macroscopic forcing method

Reynolds-Averaged Navier Stokes (RANS) simulations are a popular method for designing ICF experiments, and accurate mixing models are crucial for these simulations to give good predictions. To this end, the present work seeks to demonstrate the Macroscopic Forcing Method (MFM) as a tool for both improving existing RANS models as well as assessing RANS model forms. First, MFM analysis from Lavacot et al. (Phys. Rev. Fluids, 2025) is used to develop the k–L–F model, an extension of the k–L model of Dimonte and Tipton (Phys. Fluids, 2006) that incorporates nonlocality through addition of a turbulent species flux transport equation. MFM is then applied to the k–L–F model along with the k–L and BHR–4 models to assess their forms and compare the model-implied eddy diffusivity moments to those measured from high-fidelity simulations. Furthermore, the analysis reveals that models incorporating nonlocality (k–L–F and BHR–4) match the high-fidelity simulation data better than purely local models (k–L), both in terms of mean fields and eddy diffusivity moments. However, all of the considered RANS models struggle to match temporal moments at high Atwood numbers, highlighting the importance of temporal nonlocality in these regimes and the need for additional improvement even among models incorporating nonlocality.

general physics↗

NASA NTRS1992

Thermochemical nonequilibrium and radiative interactions in supersonic hydrogen-air combustion

The two-dimensional, elliptic Navier-Stokes equations are used to investigate supersonic flows with nonequilibrium chemistry and thermodynamics, coupled with radiation, for hydrogen-air systems. The chemistry source term in the species equation is treated implicitly to alleviate the stiffness associated with fast reactions. The explicit, unsplit MacCormack finite-difference scheme is used to advance the governing equations in time, until convergence is achieved. The specific problem considered is the premixed, expanding flow in a supersonic nozzle. The reacting flow consists of seven species, one of which is the inert N2 molecule. The thermal state of the gas is modeled with one translational-rotational temperature and five vibrational temperatures. The harmonic oscillator model is used in the formulation for vibrational relaxation. The tangent slab approximation is used in the radiative flux formulation. A pseudo-gray model is used to represent the absorption-emission characteristics of the participating species. Results obtained for specific conditions indicate the presence of nonequilibrium in the expansion region. This reduces the radiative interactions and can have a significant influence on the flowfield.

Chandrasekhar, R.↗

NASA NTRS1996

Balloon observations of organic and inorganic chlorine in the stratosphere: the role of HClO4 production on sulfate aerosols

Simultaneous observations of stratospheric organic and inorganic chlorine were made in September 1993 out of Fort Sumner, New Mexico, using JPL balloon-borne MkIV interferometer. Between 15 and 20 km, a significant fraction (20-60%) of the inorganic chlorine could not be accounted for by the sum of measured HCl, ClONO2, and HOCl. Laboratory measurements of the reaction of ClO radicals on sulfuric acid solutions have indicated that, along with HCl, small amounts of perchloric acid, HClO4, were formed. Very little is known about the fate of HClO4 in the stratosphere and we use a photochemical box model to determine the impact of this new species on the partitioning of inorganic chlorine in the stratosphere. Assuming that HClO4 is photochemically stable, it is shown that in the enhanced aerosol loading conditions resulting from Mt. Pinatubo's eruption, HClO4 could represent a significant reservoir of chlorine in the lower stratosphere, sequestering up to 0.2 ppbv (or 50%) of the total inorganic chlorine at 16 km. The occurrence of this new species could bring to closure the inorganic chlorine budget deficiency made apparent by recent ER-2 aircraft in situ measurements of HCl.

unmanned↗

DOE OSTI2023

Charge decay in the spatial afterglow of plasmas and its impact on diffusion regimes

Abstract The spatial afterglow is a region at the boundary of a non-equilibrium plasma where charged species relax into ambient equilibrium. In many applications, the spatial afterglow is the part of the plasma that interacts with surfaces, such as suspended particles or a material substrate. However, compared to the bulk plasma, there has been little effort devoted to studying the properties of the spatial afterglow, and a fundamental analysis has not yet been developed. Here, we apply double Langmuir probe measurements and develop an advection-diffusion-recombination model to provide a detailed description of charged species in the spatial afterglow over a wide range of pressures, temperatures, plasma dimensions, and flow rates. We find that the density of charged species in the spatial afterglow decays by orders of magnitude, which leads to a transition from ambipolar to free diffusion. These insights can be used to explain or predict experimental observations of phenomena, such as the charging of dust grains and the dose of charged species to a biomaterial.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Assessing the Influence of Climate on the Spatial Pattern of West Nile Virus Incidence in the United States

West Nile virus (WNV) is the leading cause of mosquito-borne disease in humans in the United States. Since the introduction of the disease in 1999, incidence levels have stabilized in many regions, allowing for analysis of climate conditions that shape the spatial structure of disease incidence. Our goal was to identify the seasonal climate variables that influence the spatial extent and magnitude of WNV incidence in humans. We developed a predictive model of contemporary mean annual WNV incidence using U.S. county-level case reports from 2005 to 2019 and seasonally averaged climate variables. We used a random forest model that had an out-of-sample model performance of R 2 =0.61. Our model accurately captured the V-shaped area of higher WNV incidence that extends from states on the Canadian border south through the middle of the Great Plains. It also captured a region of moderate WNV incidence in the southern Mississippi Valley. The highest levels of WNV incidence were in regions with dry and cold winters and wet and mild summers. The random forest model classified counties with average winter precipitation levels <23.3 mm/month as having incidence levels over 11 times greater than those of counties that are wetter. Among the climate predictors, winter precipitation, fall precipitation, and winter temperature were the three most important predictive variables. We consider which aspects of the WNV transmission cycle climate conditions may benefit the most and argued that dry and cold winters are climate conditions optimal for the mosquito species key to amplifying WNV transmission. Our statistical model may be useful in projecting shifts in WNV risk in response to climate change.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2011

The Plasma Environment at Mercury

Mercury is the least explored terrestrial planet, and the one subjected to the highest flux of solar radiation in the heliosphere. Its highly dynamic, miniature magnetosphere contains ions from the exosphere and solar wind, and at times may allow solar wind ions to directly impact the planet's surface. Together these features create a plasma environment that shares many features with, but is nonetheless very different from, that of Earth. The first in situ measurements of plasma ions in the Mercury space environment were made only recently, by the Fast Imaging Plasma Spectrometer (FIPS) during the MESSENGER spacecraft's three flybys of the planet in 2008-2009 as the probe was en route to insertion into orbit about Mercury earlier this year. Here. we present analysis of flyby and early orbital mission data with novel techniques that address the particular challenges inherent in these measurements. First. spacecraft structures and sensor orientation limit the FIPS field of view and allow only partial sampling of velocity distribution functions. We use a software model of FIPS sampling in velocity space to explore these effects and recover bulk parameters under certain assumptions. Second, the low densities found in the Mercury magnetosphere result in a relatively low signal-to-noise ratio for many ions. To address this issue, we apply a kernel density spread function to guide removal of background counts according to a background-signature probability map. We then assign individual counts to particular ion species with a time-of-flight forward model, taking into account energy losses in the carbon foil and other physical behavior of ions within the instrument. Using these methods, we have derived bulk plasma properties and heavy ion composition and evaluated them in the context of the Mercury magnetosphere.

Raines, James M.↗

NASA NTRS1986

The removal of soluble species by warm stratiform clouds

The development of a one-dimensional, time-dependent model to study the removal of soluble gases from a warm, precipitating stratiform cloud is reported. The model calculates the distributions of water vapor and condensed water, in the form of cloud drops and raindrops, as well as the in-cloud concentration of a soluble species in the gas and aqueous phases for a specified profile of pressure and temperature and an assumed updraft velocity. Highly soluble gases are found to be rapidly dissolved into cloud droplets and then slowly incorporated into raindrops as cloudwater is converted to rainwater. The rainout rate for highly soluble species is found to be ultimately limited by the rate at which new gaseous material can be transferred from the cloud-free air into the cloud. The model calculations indicate that turbulence represents an important mechanism by which highly soluble gases are transported into stratiform clouds.

Qin, YU↗

NASA NTRS1981

Tropospheric chemistry - A global perspective

Processes that affect the concentration of tropospheric OH are considered, taking into account linkages between the chemistry of OH and the chemistry of H, HO2, and H2O2. A review is presented of observational data of special relevance to OH, notably the distributions of CO, CH4, O3, H2O, HNO3, NO, and NO2. Most of the results presented in connection with the description of the model were obtained by solving time-dependent continuity equations. Rates for photolytic processes were allowed to vary diurnally with insolation. It is found that a well-calibrated and reliable model for OH places important constraints on global budgets for a variety of gases including CH4, H2, and CH3Cl in addition to CO. Accurate measurements of species such as CH3CCl3 can provide valuable checks on global models that must integrate over a variety of atmospheric conditions. However, emission rates for the relevant gases must be adequately quantified.

Logan, J. A.↗

NASA NTRS1996

Utilization of UARS Data in Validation of Photochemical and Dynamical Mechanism in Stratospheric Models

The global three-dimensional measurement of long- and short-lived species from Upper Atmospheric Research Satellite (UARS) provides a unique opportunity to validate chemistry and dynamics mechanisms in the middle atmosphere. During the past three months, we focused on expanding our study of data-model comparisons to whole time periods when Cryogenic Limb Array Etalon Spectrometer (CLAES) instrument were operating.

Rodriquez, Jose M.↗