Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “surface complexation modeling”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

Bozzolo, Guillermo↗
DOE OSTI2026

Spatially Accelerated Winding Numbers for Curved Geometry

The generalized winding number (GWN) is a scalar field that supports robust containment queries on curved geometry, including non-watertight, overlapping, and nested boundary representations. While queries can be easily parallelized over samples, direct evaluation on parametric curves and surfaces remains costly for large and complex models. Fast, state-of-the-art GWN approaches leverage a spatial index to approximate the GWN, typically coupled with a Taylor expansion which approximates the GWN contribution for far clusters of geometric primitives. However, such methods operate only on discrete inputs such as triangle meshes and point clouds, and would introduce containment errors near boundaries if applied to curved input. We extend support for fast GWN evaluation over arbitrary collections of NURBS curves in 2D and trimmed NURBS patches in 3D via a Bounding Volume Hierarchy that stores efficiently precomputed moment data in the hierarchy nodes. When querying the hierarchy, approximations for far clusters are used alongside direct evaluation for nearby NURBS primitives, achieving sub-linear complexity while preserving the geometric features in the vicinity of the query point. Central to our performance improvements is an adaptive subdivision strategy for NURBS primitives during a preprocessing phase, creating better spatial partitions while retaining the same accuracy for containment decisions as a direct evaluation. We demonstrate the performance and accuracy of our approach across a large collection of 2D and 3D datasets.

Computer science↗
DOE OSTI2022

Evaluation of Model Summertime Boundary Layer Cloud Development over Complex Terrain in New York State

Weather forecasting over complex terrain with diverse land cover is challenging. Utilizing the high-resolution observations from New York State Mesonet (NYSM), we are able to evaluate the surface processes of the Weather Research Forecast (WRF) Model in a detailed, scale-dependent manner. Here, in the study, possible impacts of land–atmosphere interaction on surface meteorology and boundary layer cloud development are investigated with different model resolutions, land surface models (LSMs), and planetary boundary layer (PBL) physical parameterizations. The High-Resolution Rapid Refresh, version 3 (HRRR), forecasting model is used as a reference for the sensitivity evaluation. Results show that over complex terrain, the high-resolution simulations (1 km × 60 vertical levels) generally perform better compared to low-resolution (3 km × 50 levels) in both surface meteorology and cloud fields. LSMs play a more important role in surface meteorology compared to PBL schemes. The NoahMP land surface model exhibits daytime warmer and drier biases compared to the Rapid Update Cycle (RUC) due to better prediction of the Bowen ratio in RUC. The PBL schemes would affect the convective strength in the boundary layer. The Shin–Hong (SH) scale-aware scheme tends to produce the strongest convective strength in the PBL, while the ACM2 PBL scheme rarely resolved convection even at 1-km resolution. By considering the radiation effect of subgrid-scale (SGS) clouds, the Mellor–Yamada–Nakanishi–Niino eddy diffusivity mass flux (MYNN-EDMF) predicted the highest cloud coverage and lowest surface solar radiation bias. The configuration of SGS clouds in MYNN-EDMF would not only significantly reduce shortwave radiation bias, but also affect the convection behaviors through land surface–cloud–radiation interaction.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1997

DRA/NASA/ONERA Collaboration on Icing Research: Prediction of Airfoil Ice Accretion - Part 2

This report presents results from a joint study by DRA, NASA, and ONERA for the purpose of comparing, improving, and validating the aircraft icing computer codes developed by each agency. These codes are of three kinds: (1) water droplet trajectory prediction, (2) ice accretion modeling, and (3) transient electrothermal deicer analysis. In this joint study, the agencies compared their code predictions with each other and with experimental results. These comparison exercises were published in three technical reports, each with joint authorship. DRA published and had first authorship of Part 1 - Droplet Trajectory Calculations, NASA of Part 2 - Ice Accretion Prediction, and ONERA of Part 3 - Electrothermal Deicer Analysis. The results cover work done during the period from August 1986 to late 1991. As a result, all of the information in this report is dated. Where necessary, current information is provided to show the direction of current research. In this present report on ice accretion, each agency predicted ice shapes on two dimensional airfoils under icing conditions for which experimental ice shapes were available. In general, all three codes did a reasonable job of predicting the measured ice shapes. For any given experimental condition, one of the three codes predicted the general ice features (i.e., shape, impingement limits, mass of ice) somewhat better than did the other two. However, no single code consistently did better than the other two over the full range of conditions examined, which included rime, mixed, and glaze ice conditions. In several of the cases, DRA showed that the user's knowledge of icing can significantly improve the accuracy of the code prediction. Rime ice predictions were reasonably accurate and consistent among the codes, because droplets freeze on impact and the freezing model is simple. Glaze ice predictions were less accurate and less consistent among the codes, because the freezing model is more complex and is critically dependent upon unsubstantiated heat transfer and surface roughness models. Thus, heat transfer prediction methods used in the codes became the subject for a separate study in this report to compare predicted heat transfer coefficients with a limited experimental database of heat transfer coefficients for cylinders with simulated glaze and rime ice shapes. The codes did a good job of predicting heat transfer coefficients near the stagnation region of the ice shapes. But in the region of the ice horns, all three codes predicted heat transfer coefficients considerably higher than the measured values. An important conclusion of this study is that further research is needed to understand the finer detail of of the glaze ice accretion process and to develop improved glaze ice accretion models.

Wright, William B.↗
NASA NTRS2009

Quantifying Parameter Sensitivity, Interaction and Transferability in Hydrologically Enhanced Versions of Noah-LSM over Transition Zones

We use sensitivity analysis to identify the parameters that are most responsible for shaping land surface model (LSM) simulations and to understand the complex interactions in three versions of the Noah LSM: the standard version (STD), a version enhanced with a simple groundwater module (GW), and version augmented by a dynamic phenology module (DV). We use warm season, high-frequency, near-surface states and turbulent fluxes collected over nine sites in the US Southern Great Plains. We quantify changes in the pattern of sensitive parameters, the amount and nature of the interaction between parameters, and the covariance structure of the distribution of behavioral parameter sets. Using Sobol s total and first-order sensitivity indexes, we show that very few parameters directly control the variance of the model output. Significant parameter interaction occurs so that not only the optimal parameter values differ between models, but the relationships between parameters change. GW decreases parameter interaction and appears to improve model realism, especially at wetter sites. DV increases parameter interaction and decreases identifiability, implying it is overparameterized and/or underconstrained. A case study at a wet site shows GW has two functional modes: one that mimics STD and a second in which GW improves model function by decoupling direct evaporation and baseflow. Unsupervised classification of the posterior distributions of behavioral parameter sets cannot group similar sites based solely on soil or vegetation type, helping to explain why transferability between sites and models is not straightforward. This evidence suggests a priori assignment of parameters should also consider climatic differences.

Rosero, Enrique↗
NASA NTRS1993

Pressure and force measurements on models set in hypersonic flows: A review

A review of measurement techniques used to obtain aerodynamic forces and moments and surface/flow field pressures for models tested in impulse hypersonic-hypervelocity facilities and in conventional-type hypersonic wind tunnels is presented. Although force and moment measurement techniques presently used in hypersonic wind tunnels are relatively unchanged from the 1960's and 1970's, significant advances have recently been made for impulse facilities. For both hypersonic wind tunnels and impulse facilities, the state-of-the-art has advanced via refinements, improved test techniques, and advances in semiconductor technology, data acquisition systems, and computers. The introduction of electronically scanned pressure systems over a decade ago 'revolutionized' pressure measurements in hypersonic wind tunnels and a second 'revolution' is impending with the development and application of optical, two-dimensional, global pressure measurement techniques. The development and continued refinement of miniature piezoresistive transducers has provided the capability to perform detailed surface pressure measurements on relatively small, complex models in impulse facilities; these transducers also provided the capability for intrusive flow field pressure measurements with miniature survey rakes.

Miller, Charles G.↗
DOE OSTI2024

Diffusion-Limited Kinetics in Reactive Systems

A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface phases, where diffusion is slow, the rate at which the reactants diffuse together limits the overall rate of many elementary reactions. Commonly, the textbook Smoluchowski theory is utilized to estimate effective rate coefficients in the liquid phase. On surfaces, modelers commonly resort to much more complex and expensive Kinetic Monte Carlo (KMC) simulations. Here, in this study, we extend the Smoluchowski model to allow the diffusing species to undergo chemical reactions and derive analytical formulas for the diffusion-limited rate coefficients for 3D, 2D, and 2D/3D interface cases. With these equations, we are able to demonstrate that when species react faster than they diffuse they can react orders of magnitude faster than predicted by Smoluchowski theory, through what we term “the reactive transport effect”. We validate the derived steady-state equations against particle Monte Carlo (PMC) simulations, KMC simulations, and non-steady-state solutions. Furthermore, using PMC and KMC simulations, we propose corrections that agree with all limits and the computed data for the 2D and 2D/3D interface steady-state equations, accounting for unique limitations in the associated derived equations. Additionally, we derive equations to handle couplings between diffusion-limited rate coefficients in reaction networks. We believe these equations should make it possible to run much more accurate mean-field simulations of liquids, surfaces, and liquid–surface interfaces accounting for diffusion limitations and the reactive transport effect.

Johnson, Matthew Sean↗
NASA NTRS2018

Numerical Simulation of AFP Nip Point Temperature Prediction for Complex Geometries

Material placement at the ideal nip point temperature over complex surfaces with uniformity across the width of the compaction rollers results in optimized part properties for Automated Fiber Placement (AFP) processes. However, current AFP systems utilize heat control models and methodologies, based on multiple process parameters such as feed-rate and orientation, that are mostly open-loop. Here, infrared (IR) heater input is calibrated as a function of process parameters during machine qualification. This work presents a numerical simulation to predict arrayed-infrared (AIR) emitter radiation onto a substrate that includes view factor implementation, IR radiative heat flow calculation, energy rate balance, and a transient heat transfer model. The purpose of this numerical model is to predict nip point temperature on complex surfaces, serving as a baseline for a new arrayed-infrared (AIR) thermoset heater to improve AFP process control. It is anticipated that this simulation will accurately control the temperature for high-speed AFP layup of complex geometries. An anticipated result of an AIR heater system is that material calibration and testing will be reduced as temperature is instantaneously monitored and controlled. Therefore, temperature across the roller width will be uniform during placement of complex parts, independent of their geometry.

Xia, Kaishu↗
NASA NTRS2018

Evaluating the Assumptions in an Empirical Jet-Surface Interaction Noise Model

A set of empirical jet-surface interaction noise models, developed for single-stream round nozzles exhausting over a simple surface in a static ambient, are evaluated for use in more realistic applications that include multi-stream nozzle systems, multi-plane surface geometries, and a flight-stream. The simple-single-stream models have several advantages when used in system-level noise studies: they are robust, they are quickly computed, and they are generally applicable to a wide range of configurations. However, these models require simplifying assumptions when applied to more complex jet exhaust systems; for example, previous work on multi-stream jets used an empirical formula to compute a single-stream equivalent jet potential core length that could be used to predict the noise using simple-single-stream jet-surface interaction models. This paper considers the effect of flight and multi-plane surfaces using a similar approach: introducing assumptions to simplify the complex system, applying the simple-single-stream models, and evaluating the uncertainty.

Jet Noise↗
NASA NTRS2018

Evaluating the Assumptions in an Empirical Jet-Surface Interaction Noise Model

A set of empirical jet-surface interaction noise models, developed for single-stream round nozzles exhausting over a simple surface in a static ambient, are evaluated for use in more realistic applications that include multi-stream nozzle systems, multi-plane surface geometries, and a flight-steam. The simple-single-stream models have several advantages when used in system-level noise studies: they are robust, they are quickly computed, and they are generally applicable to a wide range of configurations. However, these models require simplifying assumptions when applied to more complex jet exhaust systems; for example, previous work on multi-stream jets used an empirical formula to compute a single-stream equivalent jet potential core length that could be used to predict the noise using simple-single-stream jet-surface interaction models. This paper considers the effect of flight and multi-plane surfaces using a similar approach: introducing assumptions to simplify the complex system, applying the simple-single-stream models, and evaluating the uncertainty.

Jet Noise↗
NASA NTRS1992

Modeling radiation forces acting on TOPEX/Poseidon for precision orbit determination

Geodetic satellites such as GEOSAT, SPOT, ERS-1, and TOPEX/Poseidon require accurate orbital computations to support the scientific data they collect. Until recently, gravity field mismodeling was the major source of error in precise orbit definition. However, albedo and infrared re-radiation, and spacecraft thermal imbalances produce in combination no more than a 6-cm radial root-mean-square (RMS) error over a 10-day period. This requires the development of nonconservative force models that take the satellite's complex geometry, attitude, and surface properties into account. For TOPEX/Poseidon, a 'box-wing' satellite form was investigated that models the satellite as a combination of flat plates arranged in a box shape with a connected solar array. The nonconservative forces acting on each of the eight surfaces are computed independently, yielding vector accelerations which are summed to compute the total aggregate effect on the satellite center-of-mass. In order to test the validity of this concept, 'micro-models' based on finite element analysis of TOPEX/Poseidon were used to generate acceleration histories in a wide variety of orbit orientations. These profiles are then compared to the box-wing model. The results of these simulations and their implication on the ability to precisely model the TOPEX/Poseidon orbit are discussed.

Marshall, J. A.↗
NASA NTRS1999

Variable Complexity Optimization of Composite Structures

The use of several levels of modeling in design has been dubbed variable complexity modeling. The work under the grant focused on developing variable complexity modeling strategies with emphasis on response surface techniques. Applications included design of plates with discontinuities subject to uncertainty in material properties and geometry, design of stiffened composite plates for improved damage tolerance, and the use of response surfaces for fitting weights obtained by structural optimization.

Haftka, Raphael T.↗
NASA NTRS2000

Short-Term Retrospective Land Data Assimilation Schemes

Subsurface moisture and temperature and snow/ice stores exhibit persistence on various time scales that has important implications for the extended prediction of climatic and hydrologic extremes. Hence, to improve their specification of the land surface, many numerical weather prediction (NWP) centers have incorporated complex land surface schemes in their forecast models. However, because land storages are integrated states, errors in NWP forcing accumulates in these stores, which leads to incorrect surface water and energy partitioning. This has motivated the development of Land Data Assimilation Schemes (LDAS) that can be used to constrain NWP surface storages. An LDAS is an uncoupled land surface scheme that is forced primarily by observations, and is therefore less affected by NWP forcing biases. The implementation of an LDAS also provides the opportunity to correct the model's trajectory using remotely-sensed observations of soil temperature, soil moisture, and snow using data assimilation methods. The inclusion of data assimilation in LDAS will greatly increase its predictive capacity, as well as provide high-quality land surface assimilated data.

Houser, P. R.↗
NASA NTRS2002

Variable Complexity Optimization of Composite Structures

The use of several levels of modeling in design has been dubbed variable complexity modeling. The work under the grant focused on developing variable complexity modeling strategies with emphasis on response surface techniques. Applications included design of stiffened composite plates for improved damage tolerance, the use of response surfaces for fitting weights obtained by structural optimization, and design against uncertainty using response surface techniques.

Haftka, Raphael T.↗
NASA NTRS2004

Constructing an Educational Mars Simulation

Working in the Educational Programs Office, my task this summer is to model a 3D habitat that will be part of a future Mars base. With the President's charge to further explore mars by way of robotic-led and human-led missions, there has been a surge in the activity regarding the "red planet". Since all present designs are merely conjecture, I have some creative freedom in deciding what the habitat will look like. To get ideas for what a Mars habitat might be like, I looked at several references including websites and NASA documents. One of these was a NASA Technical Memorandum about Space Transportation Systems that I looked at to get insight on spaceship design. Information about the planet's environment, such as the gravity and the weather, is useful as well when designing the structure. The main software that I am using is Lightwave 3D and Modeler 7.5 that comes along with it. Lightwave is very complex in that it lets you model, surface, and animate so there was a lot to learn. To learn the software I watched a series of instructional videos, looked at online tutorials, and referenced several books. Modeling is like shaping clay with a computer. Every item modeled is made of smaller shapes called polygons. For example, each side of a box would be a different polygon. Modelers must be careful to design with users' systems in mind. Having a model made with too many polygons can slow down a walk-through, but it usually improves the small details on a model. Getting speed and quality proved tricky. An important thing for me to remember when modeling the habitat was to save space. Also, I must consider that technology in the future will be much different than now, so I must be especially creative. My project will be used in an educational walkthough simulation in which users can interact with the environment. I worked closely with intern Stephen Henke who built a Mars Rover, terrain and programmed code for the simulation. This summer's project will help me with future aspirations in computer graphics. Modeling is a valuable skill that I appreciate having the chance to learn and practice.

Henke, Stephen A.↗
NASA NTRS2021

A High-Resolution Land Data Assimilation System Optimized for the Western United States

The Western Land Data Assimilation System (WLDAS) is a custom instance of the NASA Land Information System that combines land surface parameters, meteorological forcing data, and satellite products within a land surface model to produce daily estimates of the water and energy budget variables for the western United States. WLDAS was configured through discussions with partners, with the goal of groundwater sustainability planning for the state of California in mind. The publicly available output dataset has a 1-km grid resolution and spans 1979–present, which makes it suitable for water resources assessments. The data are also able to contextualize the recent drought events in California. Assimilation of Leaf Area Index, which is demonstrated herein to improve simulation over agricultural areas in California, specifically in terms of evapotranspiration in irrigation regions, will be included along with other data assimilation in subsequent releases of WLDAS.

land surface modeling↗
NASA NTRS2019

Investigating Sources of Variability and Error in Simulations of Carbon Dioxide in an Urban Region

Greenhouse gas (GHG) emissions estimation methods that use atmospheric trace gas observations, including inverse modeling techniques, perform better when carbon dioxide (CO2) fluxes are more accurately transported and dispersed in the atmosphere by a numerical model. In urban areas, transport and dispersion is particularly difficult to simulate using current mesoscale meteorological models due, in part, to added complexity from surface heterogeneity and fine spatial/temporal scales. It is generally assumed that the errors in GHG estimation methods in urban areas are dominated by errors in transport and dispersion. Other significant errors include, but are not limited to, those from assumed emissions magnitude and spatial distribution. To assess the predictability of simulated trace gas mole fractions in urban observing systems using a numerical weather prediction model, we employ an Eulerian model that combines traditional meteorological variables with multiple passive tracers of atmospheric CO2 from anthropogenic inventories and a biospheric model. The predictability of the Eulerian model is assessed by comparing simulated atmospheric CO2 mole fractions to observations from four in situ tower sites (three urban and one rural) in the Washington DC/Baltimore, MD area for February 2016. Four different gridded fossil fuel emissions inventories along with a biospheric flux model are used to create an ensemble of simulated atmospheric CO2 observations within the model. These ensembles help to evaluate whether the modeled observations are impacted more by the underlying emissions or transport. The spread of modeled observations using the four emission fields indicates the model's ability to distinguish between the different inventories under various meteorological conditions. Overall, the Eulerian model performs well; simulated and observed average CO2 mole fractions agree within 1% when averaged at the three urban sites across the month. However, there can be differences greater than 10% at any given hour, which are attributed to complex meteorological conditions rather than differences in the inventories themselves. On average, the mean absolute error of the simulated compared to actual observations is generally twice as large as the standard deviation of the modeled mole fractions across the four emission inventories. This result supports the assumption, in urban domains, that the predicted mole fraction error relative to observations is dominated by errors in model meteorology rather than errors in the underlying fluxes in winter months. As such, minimizing errors associated with atmospheric transport and dispersion may help improve the performance of GHG estimation models more so than improving flux priors in the winter months. We also find that the errors associated with atmospheric transport in urban domains are not restricted to certain times of day. This suggests that atmospheric inversions should use CO2 observations that have been filtered using meteorological observations rather than assuming that meteorological modeling is most accurate at certain times of day (such as using only mid-afternoon observations).

CO2↗
DOE OSTI2020

Impact of boundary layer simulation on predicting radioactive pollutant dispersion: a case study for HANARO Research Reactor using the WRF-MMIF-CALPUFF modeling system

Wind plays an important role in cases of unexpected radioactive pollutant dispersion, deciding distribution and concentration of the leaked substance. The accurate prediction of wind has been challenging in numerical weather prediction models, especially near the surface because of the complex interaction between turbulent flow and topographic effect. As such, in this study, we investigated the characteristics of atmospheric dispersion of radioactive material (i.e. 137 Cs) according to the simulated boundary layer around the HANARO research nuclear reactor in Korea using the Weather Research and Forecasting (WRF)-Mesoscale Model Interface (MMIF)-California Puff (CALPUFF) model system. We examined the impacts of orographic drag on wind field, stability calculation methods, and planetary boundary layer parameterizations on the dispersion of radioactive material under a radioactive leaking scenario. We found that inclusion of the orographic drag effect in the WRF model improved the wind prediction most significantly over the complex terrain area, leading the model system to estimate the radioactive concentration near the reactor more conservatively. We also emphasized the importance of the stability calculation method and employing the skillful boundary layer parameterization to ensure more accurate low atmospheric conditions, in order to simulate more feasible spatial distribution of the radioactive dispersion in leaking scenarios.

54 ENVIRONMENTAL SCIENCES↗