Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Conditional diffusion models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Deposition of Colloidal Particles during the Evaporation of Sessile Drops: Dilute Colloidal Dispersions

The deposition of colloidal silica particles during the evaporation of sessile drops on a smooth substrate has been modeled by the simultaneous solution of the Navier–Stokes equations, the convective-diffusive equation for particles, and the diffusion equation for evaporated vapor in the gas phase. Isothermal conditions were assumed. A mapping was created to show the conditions for various deposition patterns for very dilute suspensions. Based on values of the Peclet (Pe) number and Damkholer numbers (Da and Da −1 ), the effects of adsorption and desorption were discussed according to the map. Simulations were also done for suspensions with a high particle concentration to form a solid phase during the evaporation by using a packing criterion. The simulations predicted the height and width of the ring deposit near the contact line, and the results compared favorably to experimental particle deposition patterns.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Advanced methods for preparation and characterization of infrared detector materials

Crystals were prepared by the Bridgman-Stockbarger method with a wide range of crystal growth rates and temperature gradients adequate to prevent constitutional supercooling under diffusion-limited, steady-state, growth conditions. The longitudinal compositional gradients for different growth conditions and alloy compositions were calculated and compared with experimental data to develop a quantitative model of solute redistribution during the crystal growth of the alloys. Measurements were performed to ascertain the effect of growth conditions on radial compositional gradients. The pseudobinary HgTe-CdTe constitutional phase diagram was determined by precision differential-thermal-analysis measurements and used to calculate the segregation coefficient of Cd as a function of x and interface temperature. Experiments were conducted to determine the ternary phase equilibria in selected regions of the Hg-Cd-Te constitutional phase diagram. Electron and hole mobilities as functions of temperature were analyzed to establish charge-carrier scattering probabilities. Computer algorithms specific to Hg(1-x)CdxTe were developed for calculations of the charge-carrier concentration, charge-carrier mobilities, Hall coefficient, and Dermi Fermi energy as functions of x, temperature, ionized donor and acceptor concentrations, and neutral defect concentrations.

Broerman, J. G.↗
NASA NTRS1982

Seasonal carbon dioxide exchange between the regolith and atmosphere of Mars - Experimental and theoretical studies

CO2 penetration rate measurements have been made through basalt-clay soils under conditions simulating the penetration of the cap-induced seasonal CO2 pressure wave through the topmost regolith of Mars, and results suggest that existing theoretical models for the diffusion of a gas through a porous and highly adsorbing medium may be used to assess the importance of the Martian seasonal regolith-atmosphere CO2 exchange. The maximum effect of thermally driven exchange between the topmost seasonally (thermally) affected regolith and the atmosphere shows that, while this may be of greater importance than the isothermal exchange, the thermally driven exchange would be recognizable only if the pressure wave from CO2 exchanged at high latitudes did not propagate atmospherically faster than the rate at which the exchange itself occurred. This is an unreasonable assumption.

Fanale, F. P.↗
NASA NTRS1986

Protein crystal growth - Growth kinetics for tetragonal lysozyme crystals

Results are reported from theoretical and experimental studies of the growth rate of lysozyme as a function of diffusion in earth-gravity conditions. The investigations were carried out to form a comparison database for future studies of protein crystal growth in the microgravity environment of space. A diffusion-convection model is presented for predicting crystal growth rates in the presence of solutal concentration gradients. Techniques used to grow and monitor the growth of hen egg white lysozyme are detailed. The model calculations and experiment data are employed to discuss the effects of transport and interfacial kinetics in the growth of the crystals, which gradually diminished the free energy in the growth solution. Density gradient-driven convection, caused by presence of the gravity field, was a limiting factor in the growth rate.

Pusey, M. L.↗
NASA NTRS1991

Transport of N2O in the stratosphere related to the equatorial semiannual oscillation

The double-peak structure observed in the distribution of N2O during the spring equinoctial condition is studied by means of a 2D time-dependent tracer model. The meridional transport circulation is determined from computed diabatic heating rates, and the horizontal eddy diffusion coefficients are computed as residuals by potential vorticity conservation, using observed mean winds to compute the budget of zonal mean potential vorticity. This model is used to predict the 30-d evolution of the observed N2O field. The integrated results are generally in good agreement with observed tracer fields up to the midstratosphere. It is proposed that standard climatologies underestimate the strength of the equatorial semiannual oscillation in the zonal mean wind and temperature fields.

Choi, Woo Kap↗
NASA NTRS2015

NASA Galactic Cosmic Radiation Environment Model: Badhwar-O'Neill (2014)

The Badhwar‐O'Neill (BON) Galactic Cosmic Ray (GCR) flux model is used by NASA to certify microelectronic systems and in the analysis of radiation health risks for human space flight missions. Of special interest to NASA is the kinetic energy region below 4.0 GeV/n due to the fact that exposure from GCR behind shielding (e.g., inside a space vehicle) is heavily influenced by the GCR particles from this energy domain. The BON model numerically solves the Fokker‐Planck differential equation to account for particle transport in the heliosphere due to diffusion, convection, and adiabatic deceleration under the assumption of a spherically symmetric heliosphere. The model utilizes a GCR measurements database from various particle detectors to determine the boundary conditions. By using an updated GCR database and improved model fit parameters, the new BON model (BON14) is significantly improved over the previous BON models for describing the GCR radiation environment of interest to human space flight.

O'Neill, P. M.↗
NASA NTRS2018

Improved Pyrotechnic Shock Scaling Method Based on Shock Response Spectrum and Statistical Energy Analysis

It has been more than forty years since the pyrotechnic shock scaling method was introduced. The scaling method estimates the attenuation of the Shock Response Spectrum (SRS) based on the distance from the source, structural configurations, types of structural joints and interfaces, and intervening structure [1]. The method has been successfully used in the spacecraft community countless times and still is frequently used to develop pyrotechnic shock requirements at various levels of assembly of a spacecraft. However, since the method was derived empirically from a limited set of shock test data [2], the aerospace community has been looking for an alternative approach. In this paper, a computational scaling method based on Statistical Energy Analysis (SEA) is re-visited. SEA is traditionally used as a method for investigating the diffusion of acoustic and vibratory energies of a system at steady-state [3]. Previously, an approach using the SRS as an acceleration constraint condition to the SEA model was introduced to estimate the attenuation from a shock source [4,5]. In the current investigation, additional examples are provided to further validate the approach. In addition, responses in the time domain are produced by the Local Modal Phase Reconstruction (LMPR) approach which was recently introduced to the community [6].

Fernandez, Juan P.↗
DOE OSTI2022

Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation

Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship between transport phenomena and deacetylation kinetics is virtually unknown for such feedstocks and this pretreatment process. Here, we report the development of an experimentally validated reaction–diffusion model for the deacetylation of corn stover. A tissue-specific transport model is used to estimate transport-independent kinetic rate constants for the reactive extraction of acetate, hemicellulose and lignin from corn stover under representative alkaline conditions (5–7 g L -1 NaOH, 10 wt% solids loadings) and at low to mild temperatures (4–70°C) selected to attenuate individual component extraction rates under differential kinetic regimes. The underlying transport model is based on microstructural characteristics of corn stover derived from statistically meaningful geometric particle and pore measurements. These physical descriptors are incorporated into distinct particle models of the three major anatomical fractions (cobs, husks and stalks) alongside an unsorted, aggregate corn stover particle, capturing average Feret lengths of 917–1239 μm and length-to-width aspect ratios of 1.8–2.9 for this highly heterogeneous feedstock. Individual reaction–diffusion models and their resulting particle model ensembles are used to validate and predict anatomically-specific and bulk feedstock performance under kinetic-controlled vs. diffusion-controlled regimes. In general, deacetylation kinetics and mass transfer processes are predicted to compete on similar time and length scales, emphasizing the significance of intraparticle transport phenomena. Critically, we predict that typical corn stover particles as small as ~2.3 mm in length are entirely diffusion-limited for acetate extraction, with experimental effectiveness factors calculated to be 0.50 for such processes. Debilitatingly low effectiveness factors of 0.021–0.054 are uncovered for cobs—implying that intraparticle mass transfer resistances may impair observable kinetic measurements of this anatomical fraction by up to 98%. These first-reported quantitative maps of reaction vs. diffusion control link fundamental insights into corn stover anatomy, biopolymer composition, practical size reduction thresholds and their kinetic consequences. These results offer a guidepost for industrial deacetylation reactor design, scale-up and feedstock selection, further establishing deacetylation as a viable biorefinery pretreatment for the conversion of lignocellulosics into value-added fuels and chemicals.

09 BIOMASS FUELS↗
DOE OSTI2024

Applying a Phase-Separation Parameterization in Modeling Secondary Organic Aerosol Formation from Acid-Driven Reactive Uptake of Isoprene Epoxydiols under Humid Conditions

Secondary organic aerosol (SOA) from acid-driven reactive uptake of isoprene epoxydiols (IEPOX) contributes up to 40% of organic aerosol (OA) mass in fine particulate matter. Our previous work showed substantial conversions of particulate inorganic sulfates to surface-active organosulfates (OSs) by IEPOX decreases aerosol acidity and creates a viscous organic-rich shell that poses as a diffusion barrier, inhibiting additional reactive uptake of IEPOX. In this study, to account for this “self-limiting” effect, a phase-separation box model was developed to evaluate parameterizations of IEPOX reactive uptake against time-resolved chamber measurements of IEPOX-SOA tracers, including 2-methyltetrols (2-MT) and methyltetrol sulfates (MTS), at ~ 50% relative humidity. The phase-separation model was most sensitive to mass accommodation coefficient, IEPOX diffusivity in the organic shell, and ratio of the third-order reaction rate constants forming 2-MT and MTS (k MT /k MTS ). In particular, k MT /k MTS had to be lower than 0.1 to bring model predictions of 2-MT and MTS in closer agreement with chamber measurements, while prior studies reported values larger than 0.71. The model-derived rate constants favor more particulate MTS formation due to 2-MT likely off-gassing at ambient-relevant OA loadings. Incorporating this parametrization into chemical transport models is expected to predict lower IEPOX-SOA mass and volatility due to the predominance of OSs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SPECTRAL EVOLUTION OF ANOMALOUS COSMIC RAYS AT VOYAGER 1 BEYOND THE TERMINATION SHOCK

When the Voyager 1 spacecraft crossed the termination shock (TS) on 2004 December 16, the energy spectra of anomalous cosmic rays (ACRs) could not have been produced by steady-state diffusive shock acceleration. However, over the next few years, in the declining phase of the solar cycle, the spectra began to evolve into the expected power-law profile. Observations at the shock led to a broad range of alternative theories for ACR acceleration. In spite of that, in this work we show that the observations could be explained by assuming ACRs are accelerated at the TS. In this paper, we propose that the solar cycle had an important effect on the unrolling of the spectra in the heliosheath. To investigate the spectral evolution of ACRs, a magnetohydrodynamic background model with stationary solar-wind inner boundary conditions was used to model the transport of helium and oxygen ions. We used a backward-in-time stochastic integration technique where phase-space trajectories are integrated until the so-called “injection energy” is reached. Our simulation results were compared with Voyager 1 observations using three different diffusion models. It is shown that the spectral evolution of ACRs in the heliosheath at Voyager 1 could be explained by an increase in the source strength and an enhancement in diffusion as a result of a decrease of the turbulent correlation length in the declining phase of the solar cycle. At the same time, drift effects seem to have had a smaller effect on the evolution of the spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Theoretical model of vertical distributions of CO and CH4 in the mesosphere and upper stratosphere.

Carbon compounds (CO and CO2) and methane are added to an existing computer program (Shimazaki and Laird, 1970, 1972), which calculates diurnal variations in density distributions of pure oxygen compounds, hydrogen compounds, and nitrogen compounds. For the present model calculations, the original program was modified to calculate the steady-state profiles for all constituents, and then these solutions were used as the initial condition for solving the time-dependent equations. The effects of chemical reactions and vertical eddy diffusion transport on the CH4 and CO concentrations above 40 km, where one-dimensional treatment may not be too inappropriate, are discussed. Some of the 15 constituents included in the computer program interact with CO and CH4 chemically, and CH4 is more sensitive to the eddy diffusion coefficient than any other constituent. Therefore it is easier to determine the most appropriate profile of the eddy diffusion coefficient by comparing the model profile with the observations for CH4.

Shimazaki, T.↗
NASA NTRS2003

Diffusion of Hydrogen in Silica under Transient Conditions

Development of hydrogen in sealed silica glass ampoules during annealing at elevated temperatures was investigated. The dependence of hydrogen pressure in the ampoules as a function of time, for different temperatures and ampoule parameters was measured. The process was modeled assuming chemical solution of hydrogen according to the reaction: silica + H2 = H- Si= + H-O-Si=. The equilibrium constant of the reaction was determined by fitting the theoretical curves to the experimental data. The Gibbs function for this reaction was estimated at deltaG = -25.8 + 54T.

Palosz, W.↗
DOE OSTI2015

Spatially resolved probing of electrochemical reactions via energy discovery platforms

The electrochemical reactivity of solid surfaces underpins functionality of a broad spectrum of materials and devices ranging from energy storage and conversion, to sensors and catalytic devices. The surface electrochemistry is, however, a complex process, controlled by the interplay of charge generation, field-controlled and diffusion-controlled transport. Here we explore the fundamental mechanisms of electrochemical reactivity on nanocrystalline ceria, using the synergy of nanofabricated devices and time-resolved Kelvin probe force microscopy (tr-KPFM), an approach we refer to as energy discovery platform. Through tr-KPFM, the surface potential mapping in both the space and time domains and current variation over time are obtained, enabling analysis of local ionic and electronic transport and their dynamic behavior on the 10 ms to 10 s scale. Based on their different responses in the time domain, conduction mechanisms can be separated and identified in a variety of environmental conditions, such as humidity and temperature. The theoretical modeling of ion transport through finite element method allows for creation of a minimal model consistent with observed phenomena, and establishing of the dynamic characteristics of the process, including mobility and diffusivity of charged species. Furthermore, the future potential of the energy discovery platforms is also discussed.

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

Up-Scaling Geochemical Reaction Rates for Carbon Dioxide (CO2) in Deep Saline Aquifers

Geochemical reactions in deep subsurface environments are complicated by the consolidated nature and mineralogical complexity of sedimentary rocks. Understanding the kinetics of these reactions is critical to our ability to make long-term predictions about subsurface processes such as pH buffering, alteration in rock structure, permeability changes, and formation of secondary precipitates. In this project, we used a combination of experiments and numerical simulation to bridge the gap between our knowledge of these reactions at the lab scale and rates that are meaningful for modeling reactive transport at core scales. The focus is on acid-driven mineral dissolution, which is specifically relevant in the context of CO 2 -water-rock interactions in geological sequestration of carbon dioxide. The project led to major findings in three areas. First, we modeled reactive transport in pore-network systems to investigate scaling effects in geochemical reaction rates. We found significant scaling effects when CO 2 concentrations are high and reaction rates are fast. These findings indicate that the increased acidity associated with geological sequestration can generate conditions for which proper scaling tools are yet to be developed. Second, we used mathematical modeling to investigate the extent to which SO 2 , if co-injected with CO 2 , would acidify formation brines. We found that there exist realistic conditions in which the impact on brine acidity will be limited due to diffusion rate-limited SO 2 dissolution from the CO 2 phase, and the subsequent pH shift may also be limited by the lack of availability of oxidants to produce sulfuric acid. Third, for three Viking sandstones (Alberta sedimentary basin, Canada), we employed backscattered electron microscopy and energy dispersive X-ray spectroscopy to statistically characterize mineral contact with pore space. We determined that for reactive minerals in sedimentary consolidated rocks, abundance alone is not a good predictor of mineral accessible surface area, and should not be used in reactive transport modeling. Our work showed that reaction rates would be overestimated by three to five times.

58 GEOSCIENCES↗
DOE OSTI2015

THE TELEGRAPH APPROXIMATION FOR FOCUSED COSMIC-RAY TRANSPORT IN THE PRESENCE OF BOUNDARIES

Diffusive cosmic-ray transport in nonuniform large-scale magnetic fields in the presence of boundaries is considered. Reflecting and absorbing boundary conditions are derived for a modified telegraph equation with a convective term. Analytical and numerical solutions of illustrative boundary problems are presented. The applicability and accuracy of the telegraph approximation for focused cosmic-ray transport in the presence of boundaries are discussed, and potential applications to modeling cosmic-ray transport are noted.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Importance of turbulence-chemistry interactions at low temperature engine conditions

The role of turbulence-chemistry interaction in autoignition and flame stabilization is investigated for spray flames at low temperature combustion (LTC) conditions by performing high-fidelity three-dimensional computational fluid dynamics (CFD) simulations. A recently developed Tabulated Flamelet Model (TFM) is coupled with a large eddy simulation (LES) framework and validated across a range of Engine Combustion Network (ECN) ambient temperature conditions for n-dodecane fuel. High resolution grids with 0.0625 mm minimum cell size and 25 million total cell count are implemented using adaptive mesh refinement over the spray and combustion regions. Simulations with these grids and multiple LES realizations, with a 103 species n-dodecane mechanism show good agreement with experimental data for all the ambient conditions investigated. This modeling approach with the computational cost advantage of tabulated chemistry is then extended towards understanding the auto-ignition and flame stabilization at an ambient temperature of 750 K. These low temperature conditions lead to substantially higher ignition delays and flame liftoff lengths, and significantly leaner combustion compared to conventional high temperature diesel combustion. These conditions also require the simulations to span significantly larger temporal and spatial dimensions thereby increasing the computational cost. The TFM approach is able to capture autoignition and flame liftoff length at the low temperature conditions. Significant differences with respect to mixing, species formation and flame stabilization are observed under low temperature compared to conventional diesel combustion. At higher ambient temperatures, formation of formaldehyde is observed in the rich region (phi > 1) followed by the formation of OH in the stoichiometric regions. Under low temperature conditions, formaldehyde is observed to form at leaner regions followed by the onset of OH formation in significantly lean regions of the flame. Qualitative differences between species formation and transient flame development for the high and low temperature conditions are presented. The two stage ignition process is further investigated by studying the species formation in mixture fraction space by solving 1D flamelet equations for different scalar dissipation rates and homogeneous reactor assumption. Results show that scalar dissipation causes these radicals to diffuse within the mixture fraction space. As a result, this significantly enhances ignition and plays a dominant role at such low temperature conditions which cannot be captured by the homogeneous reaction assumption based model.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗