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.

SourceResearch connectionFrom yearThrough year

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

At least 937 records · Page 52

All sources NASA NTRS DOE OSTI

NASA NTRS2012

Carbon and Hydrogen Isotope Measurements of Alcohols and Organic Acids by Online Pyroprobe-GC-IRMS

The detection of methane in the atmosphere of Mars, combined with evidence showing widespread water-rock interaction during martian history, suggests that the production of methane on Mars may be the result of mineral surface-catalyzed CO2 and or CO reduction during Fisher-Tropsch Type (FTT) reactions. A better understanding of these reaction pathways and corresponding C and H isotope fractionations is critical to deciphering the synthesis of organic compounds produced under abiotic hydrothermal conditions. Described here is a technique for the extraction and analysis of both C and H isotopes from alcohols (C1-C4) and organic acids (C1-C6). This work is meant to provide a "proof of concept" for making meaningful isotope measurements on complex mixtures of solid-phase hydrocarbons and other intermediary products produced during high-temperature and high-pressure synthesis on mineral-catalyzed surfaces. These analyses are conducted entirely "on-line" utilizing a CDS model 5000 Pyroprobe connected to a Thermo Trace GC Ultra that is interfaced with a Thermo MAT 253 isotope ratio mass spectrometer operating in continuous flow mode. Also, this technique is designed to carry a split of the GC-separated product to a DSQ II quadrupole mass spectrometer as a means of making semi-quantitative compositional measurements. Therefore, both chemical and isotopic measurements can be carried out on the same sample.

Socki, Richard A.↗

NASA NTRS2005

Experimental Investigation of a Morphing Nacelle Ducted Fan

The application of Circulation Control to the nacelle of a shrouded fan is proposed as a means to enhance off-design performance of the shrouded fan. Typically, a fixed geometry shroud is efficient at a single operating condition. Modifying circulation about the fixed geometry is proposed as a means to virtually morph the shroud without moving surfaces. This approach will enhance off-design-point performance with minimal complexity, weight, and cost. Termed the Morphing Nacelle, this concept provides an attractive propulsion option for Vertical Take-off and Landing (VTOL) aircraft, such conceptual Personal Air Vehicle (PAV) configurations proposed by NASA. An experimental proof of concept investigation of the Morphing Nacelle is detailed in this paper. A powered model shrouded fan model was constructed with Circulation Control (CC) devices integrated in the inlet and exit of the nacelle. Both CC devices consisted of an annular jet slot directing a jet sheet tangent to a curved surface, generally described as a Coanda surface. The model shroud was tailored for axial flight, with a diffusing inlet, but was operated off-design condition as a static lifting fan. Thrust stand experiments were conducted to determine if the CC devices could effectively improve off-design performance of the shrouded fan. Additional tests were conducted to explore the effectiveness of the CC devices a means to reduce peak static pressure on the ground below a lifting fan. Experimental results showed that off-design static thrust performance of the model was improved when the CC devices were employed under certain conditions. The exhaust CC device alone, while effective in diffusing the fan exhaust and improving weight flow into shroud inlet, tended to diminish performance of the fan with increased CC jet momentum. The inlet CC device was effective at reattaching a normally stalled inlet flow condition, proving an effective means of enhancing performance. A more dramatic improvement in static thrust was obtained when the inlet and exit CC devices were operated in unison, but only over a limited range of CC jet momentum. Operating the nacelle inlet and exit CC devices together proved very effective in reducing peak ground plane static pressure, while maintaining static thrust. The Morphing Nacelle concept proved effective at enhancing off-design performance of the model; however, additional investigation is necessary to generalize the results.

Kondor, Shayne A.↗

DOE OSTI2021

Assessment of a tomography-informed polyhedral discrete element modelling approach for complex-shaped granular woody biomass in stress consolidation

The design of handling equipment for granular biomass primarily requires experiments. Discrete element models (DEM) can provide designers with detailed insight into the behaviour of granular materials. However, granular biomass comprising complex-shaped particles is difficult to model with DEM. A tomography-informed DEM approach and an exhaustive assessment of the ability of the approach to predict the bulk behaviour of milled pines using experimental data is presented. Nano-CT scan was conducted to obtain 3D particle surface geometries as the basis for particle shape approximation by a polyhedral model and a sphero-polyhedral model. These models were applied in the simulation of a compressibility test. Our parametric study showed that particle Young's modulus and restitution coefficient are the two main properties influencing the simulated bulk behaviour of the DEM particles and that the level of approximating DEM particle shape for real particles is critical for accurately replicating the bulk behaviour of milled pines. The polyhedral model demonstrated better suitability than its sphero-polyhedral counterpart for modelling pine particles. The polyhedral model calibrated in a compressibility test was then applied in the simulations of a friction test without additional parameter tuning. Interlocking was dominant in the shear of bulk pine particles. Remarkably, the polyhedral model predicted the frictional behaviour of the pine particles when compared to the experimental results. The limitations of the model, as well as possible ways for enhancement, are discussed. This work provided novel insights into the suitability of complex-shaped DEM models for granular woody biomass.

Biomass flow↗

DOE OSTI2021

An FEM-Based Peridynamic Model for Failure Analysis of Unidirectional Fiber-Reinforced Laminates

To predict the mixed damage modes of unidirectional fiber-reinforced polymer (FRP) laminates under dynamic loading, an FEM-based peridynamic model is introduced in this paper. Based on its geometric structure and material composition, a long fiber lamina is considered a transversely isotropic medium as a result of homogenization at the meso-scale. The laminated structure is modeled by stacking surface mesh layers with arbitrary fiber angles along the thickness direction. The peridynamic bonds between Gauss points connect the separated elements. These bonds are classified as inner-layer bonds and inter-layer bonds. To represent the anisotropy of a laminate, the micro-elastic modulus of the inner-layer and inter-layer bonds is calculated from the anisotropic engineering material constants separately. To capture complex failure behaviors of laminate structures, an empirical damage model is proposed for the tension/ compression breakage of peridynamic bonds. This damage model can control the in-plane and delamination failure process. Finally, benchmark tests are conducted to validate the elastic response of laminates under dynamic loading. In terms of damage analysis, the proposed model can capture the complex damage modes and resistive force of laminate structures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Mechanical Actuation via Homeomorphic Transformations of Topological Solitons within Polymer Coatings

Abstract Topological solitons are currently under investigation for their exotic properties, especially in nonlinear physics, optics, and material sciences. However, challenges of robust generation and limited stability over time have hindered their practical uses. To address this issue, an approach is developed to form structured arrays of solitons in films of polymerizable liquid crystals. Their complex molecular architecture is preserved by in situ photopolymerization forming a stable liquid crystal network. Most excitingly, their properties are advanced to include responsiveness functions. When thermally actuated, these topological solitons mediate the reconfiguration of surface topographies. Complex shape changes occur depending on the intrinsic complex spatial distribution of the director, which may even lead to full shape inversion and topographical changes as high as ≈40% of the initial thickness. Conversely, the shape changes provide information on the initial director profile, which is consistent with the mathematical model. The soliton‐containing polymer coatings are applicable in multiple domains, ranging from tunable optics to haptics, and from shape‐coupled sensing systems to temperature‐coupled heat management.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Assessment of Crew Time for Maintenance and Repairs Activities for Lunar Surface Missions

NASA is currently evaluating different methods to predict how much time crewmembers will spend conducting repair and maintenance activities on future space missions. As mission scope and spacecraft architectures change, it will be necessary to understand how crew repair and maintenance timelines are impacted by mission operations and technology changes. Past work has been done using historical ISS data to accurately predict crew habitation and operation timelines, resulting in the development of NASA’s Exploration Crew Time Model (ECTM). However, understanding crew maintenance and repair requirements has posed a unique challenge due to the complexity of available datasets, the probabilistic nature of sub-system failures, and the impacts of reliability growth on failure rates. This paper presents a methodology to collect and condition empirical repair and maintenance time data from available data sets, to extrapolate from that data to estimate projected maintenance and repair times for a lunar Surface Habitat, and to assess how uncertainty in repair time could impact utilization time on the lunar surface. NASA International Space Station (ISS) maintenance and crew time data are logged into two central databases, the Maintenance Data Collection (MDC) and the Operations Planning Timeline Integration System (OPTimIS) respectively. Separately, each of these two datasets capture only portions of the complete set of data required to generate an accurate assessment of crew time spent on maintenance activities at a sub-system level. MDC provides a detailed catalog of failure events and an overview of the failure’s required maintenance and OPTimIS provides a description of crew activities and crew time durations dedicated to maintenance. To create a more useful crew time estimate for maintenance timelines, the authors developed a methodology to capture relevant data from each set and combine and utilize that data by linking crew time requirements to specific components. The authors compare the failure logs in the MDC to crew activity logs pulled from OPTimIS and then process the data to estimate required repair times for each failure event. Data is also classified by the outcome of each repair event, whether the failed component was replaced or whether it was repaired in place. The entire maintenance activity dataset is then categorized based on the class of failed component to allow for a statistically significant sample size for each class and to provide accurate crew time estimates for any components lacking relevant data. This resultant component repair time data can be used in the future to generate Mean Time To Repair (MTTR) estimates and confidence intervals for each class of component based on a probabilistic distribution of documented maintenance events. These improved MTTR values can then be applied to candidate element sub-system architectures, along with component Mean Time Between Failure (MTBF) data to generate distributions for potential required system crew repair time estimates for a given mission. Repair time distributions can then be used to develop more accurate crew schedules and to assess potential available utilization time.

Crew Time↗

NASA NTRS2000

Rainfall Across the Globe: Precipitation. The Role of Landmass in Monsoon Development. The Relationship Between Precipitation and Sea Surface Temperature on Decadal Time Scales

The numerical simulation of precipitation helps scientists understand the complex mechanisms that determine how and why rainfall is distributed across the globe. Simulation aids in the development of forecastin,g efforts that inform policies regarding the management of water resources. Precipitation modeling also provides short-term warnings, for emergencies such as flash floods and mudslides. Just as precipitation modeling can warn of an impending abundance of rainfall, it can help anticipate the absence of rainfall in drought. What constitutes a drought? A meteorological drought simply means that an area is getting a significantly lower amount of rain than usual over a prolonged period of time and an agricultural drought is based on the level of soil moisture.

Chao, Winston↗

DOE OSTI2021

Mechanisms and kinetics of citrate-promoted dissolution of a uranyl phosphate mineral

The formation of uranyl phosphate precipitates is a remediation strategy to limit the mobility of uranium in contaminated soils. However, exposure to organic ligands, like the plant exudate citrate, can remobilize the uranium. The purpose of this study is to provide a more thorough comprehension of citrate-promoted dissolution of a uranyl phosphate mineral, chernikovite [(H 3 O)(UO 2 )(PO 4 )·3H 2 O], by determining the extent of uranium release from chernikovite at a wide range of citrate concentrations. Here we have quantified the kinetics of dissolution and proposed potential mechanisms of chernikovite dissolution to gain a better understanding of the fate of uranyl phosphate precipitates in the environment. Batch dissolution and continuously stirred tank reactor (CSTR) experiments indicate that increasing citrate concentrations from 0.1 mM to 50 mM increases the concentration of dissolved uranium. However, at citrate concentrations of 10 mM and greater, the effectiveness of the ligand to enhance the dissolution decreases. Density functional theory modeling and Raman spectroscopy indicate a strong interaction between citrate and the uranyl ions at the surface of the uranyl phosphate. The interaction between citrate and uranyl suggests the formation of an alteration layer of uranyl-citrate surface complexes, which could impede uranium release at citrate concentrations of 10 mM or higher. Together, these results indicate that the citrate-promoted dissolution of chernikovite is a fast reaction that is hindered by a combination of surface saturation and a secondary-phase precipitation reaction at higher concentrations of citrate and reaction times greater than or equal to 72 min based on the hydraulic residence time of CSTR experiments. These findings improve our understanding of the stability of uranyl phosphate for use in sequestration of uranium groundwater plumes at contaminated sites.

58 GEOSCIENCES↗

DOE OSTI2023

Unraveling the 2021 Central Tennessee flood event using a hierarchical multi-model inundation modeling framework

Flood prediction systems need hierarchical atmospheric, hydrologic, and hydraulic models to predict rainfall, runoff, streamflow, and floodplain inundation. The accuracy of such systems depends on the error propagation through the modeling chain, sensitivity to input data, and choice of models. In this study, we used multiple precipitation forcings (hindcast and forecast) to drive hydrologic and hydrodynamic models to analyze the impacts of various drivers on the estimates of flood inundation depth and extent. We implement this framework to unravel the August 2021 extreme flooding event that occurred in Central Tennessee, USA. We used two radar-based quantitative precipitation estimates (STAGE4 and MRMS) as well as quantitative precipitation forecasts (QPF) from the National Weather Service Weather Prediction Center (WPC) to drive a series of models in the hierarchical framework, including the Variable Infiltration Capacity (VIC) land surface model, the Routing Application for Parallel Computation of Discharge (RAPID) river routing model, and the AutoRoute and TRITON inundation models. An evaluation with observed high-water marks demonstrates that the framework can reasonably simulate flood inundation. Despite the complex error propagation mechanism of the modeling chain, we show that inundation estimates are most sensitive to rainfall estimates. Most notably, QPF significantly underestimates flood magnitudes and inundations leading to unanticipated severe flooding for all stakeholders involved in the event. Finally, we discuss the implications of the hydrodynamic modeling framework for real-time flood forecasting.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Observing the three-dimensional dynamics of supported metal complexes

Dynamics are intricately linked with activity and selectivity when it comes to catalysis, as noted for instance in the enzymatic principles of induced fit and allostery, and yet the range of motions heterogeneous catalytic sites are able to undergo is poorly understood. Solid-state nuclear magnetic resonance (NMR) spectroscopy is perhaps the only tool capable of probing the rapid conformational dynamics found in heterogeneous catalysts but has historically been restricted by its low sensitivity, limiting the detail with which structures can be resolved. In this work, we apply solid-state NMR and dynamic nuclear polarization, in combination with density functional theory modeling, to reveal the high-resolution structure and motional freedom of a scandium supported complex in three dimensions. The results are contrasted with the study of the analogous homoleptic complex in the crystalline state, highlighting the impacts that surface structure may have on the dynamics of supported complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ion emission from warm dense matter produced by irradiation with a soft x-ray free-electron laser

Here we report on an experiment performed at the FLASH2 free-electron laser (FEL) aimed at producing warm dense matter via soft x-ray isochoric heating. In the experiment, we focus on study of the ions emitted during the soft x-ray ablation process using time-of-flight electron multipliers and a shifted Maxwell–Boltzmann velocity distribution model. We find that most emitted ions are thermal, but that some impurities chemisorbed on the target surface, such as protons, are accelerated by the electrostatic field created in the plasma by escaped electrons. The morphology of the complex crater structure indicates the presence of several ion groups with varying temperatures. We find that the ion sound velocity is controlled by the ion temperature and show how the ion yield depends on the FEL radiation attenuation length in different materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

The complexity of heterogeneous catalysts means that a priori design of new catalytic materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it feasible to perform unambiguous theoretical modeling and precise surface science experiments. Herein we report the theory-led discovery of a rhodium-copper (RhCu) single-atom–alloy catalyst for propane dehydrogenation to propene. Although Rh is not generally considered for alkane dehydrogenation, first-principles calculations revealed that Rh atoms disperse in Cu and exhibit low carbon-hydrogen bond activation barriers. Surface science experiments confirmed these predictions, and together these results informed the design of a highly active, selective, and coke-resistant RhCu nanoparticle catalyst that enables low-temperature nonoxidative propane dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Design of ceramic components with the NASA/CARES computer program

The ceramics analysis and reliability evaluation of structures (CARES) computer program is described. The primary function of the code is to calculate the fast-fracture reliability or failure probability of macro-scopically isotropic ceramic components. These components may be subjected to complex thermomechanical loadings, such as those found in heat engine applications. CARES uses results from MSC/NASTRAN or ANSYS finite-element analysis programs to evaluate how inherent surface and/or volume type flaws component reliability. CARES utilizes the Batdorf model and the two-parameter Weibull cumulative distribution function to describe the effects of multiaxial stress states on material strength. The principle of independent action (PIA) and the Weibull normal stress averaging models are also included. Weibull material strength parameters, the Batdorf crack density coefficient, and other related statistical quantities are estimated from four-point bend bar or uniform uniaxial tensile specimen fracture strength data. Parameter estimation can be performed for a single or multiple failure modes by using a least-squares analysis or a maximum likelihood method. Kolmogorov-Smirnov and Anderson-Darling goodness-to-fit-tests, 90 percent confidence intervals on the Weibull parameters, and Kanofsky-Srinivasan 90 percent confidence band values are also provided. Examples are provided to illustrate the various features of CARES.

Nemeth, Noel N.↗

NASA NTRS1990

A study of extended zodiacal structures

Observations of cometary dust trails and zodiacal dust bands, discovered by the Infrared Astronomical Satellite (IRAS) were analyzed in a continuing effort to understand their nature and relationship to comets, asteroids, and processes effecting those bodies. A survey of all trails observed by IRAS has been completed, and analysis of this phenomenon continues. A total of 8 trails have been associated with known short-period comets (Churyumov-Gerasimenko, Encke, Gunn, Kopff, Pons-Winnecke, Schwassmann-Wachmann 1, Tempel 1, and Tempel 2), and a few faint trails have been detected which are not associated with any known comet. It is inferred that all short-period comets may have trails, and that the trails detected were seen as a consequence of observational selection effects. Were IRAS launched today, it would likely observe a largely different set of trails. The Tempel 2 trail exhibits a small but significant excess in color temperature relative to a blackbody at the same heliocentric distance. This excess may be due to the presence of a population of small, low-beta particles deriving from large particles within the trail, or a temperature gradient over the surface of large trail particles. Trails represent the very first stage in the formation and evolution of a meteor stream, and may also be the primary mechanism by which comets contribute to the interplanetary dust complex. A mathematical model of the spatial distribution of orbitally evolved collisional debris was developed which reproduces the zodiacal dust band phenomena and was used in the analysis of dust band observations made by IRAS. This has resulted in the principal zodiacal dust bands being firmly related to the principal Hirayama asteroid families. In addition, evidence for the collisional diffusion of the orbital elements of the dust particles has been found in the case of dust generated in the Eos asteroid family.

Sykes, Mark V.↗

NASA NTRS2006

Applying Parallel Adaptive Methods with GeoFEST/PYRAMID to Simulate Earth Surface Crustal Dynamics

This viewgraph presentation reviews the use Adaptive Mesh Refinement (AMR) in simulating the Crustal Dynamics of Earth's Surface. AMR simultaneously improves solution quality, time to solution, and computer memory requirements when compared to generating/running on a globally fine mesh. The use of AMR in simulating the dynamics of the Earth's Surface is spurred by future proposed NASA missions, such as InSAR for Earth surface deformation and other measurements. These missions will require support for large-scale adaptive numerical methods using AMR to model observations. AMR was chosen because it has been successful in computation fluid dynamics for predictive simulation of complex flows around complex structures.

GeoFEST↗

NASA NTRS2013

Studies of Inviscid Flux Schemes for Acoustics and Turbulence Problems

The last two decades have witnessed tremendous growth in computational power, the development of computational fluid dynamics (CFD) codes which scale well over thousands of processors, and the refinement of unstructured grid-generation tools which facilitate rapid surface and volume gridding of complex geometries. Thus, engineering calculations of 10(exp 7) - 10(exp 8) finite-volume cells have become routine for some types of problems. Although the Reynolds Averaged Navier Stokes (RANS) approach to modeling turbulence is still in extensive and wide use, increasingly large-eddy simulation (LES) and hybrid RANS-LES approaches are being applied to resolve the largest scales of turbulence in many engineering problems. However, it has also become evident that LES places different requirements on the numerical approaches for both the spatial and temporal discretization of the Navier Stokes equations than does RANS. In particular, LES requires high time accuracy and minimal intrinsic numerical dispersion and dissipation over a wide spectral range. In this paper, the performance of both central-difference and upwind-biased spatial discretizations is examined for a one-dimensional acoustic standing wave problem, the Taylor-Green vortex problem, and the turbulent channel fl ow problem.

Morris, C. I.↗

NASA NTRS2013

Studies of Inviscid Flux Schemes for Acoustics and Turbulence Problems

Morris, Christopher I.↗

NASA NTRSDate not supplied

Degradation of Carbon Fiber Microstructures Due to Oxidative Etch Pitting

In order to understand the influence of etch pits on the material properties of carbon fiber microstructures, we use the Porous Microstructure Analysis (PuMA) software to create realistic pitted structures from virgin fiber structures and then analyze their degradation as the degree of pitting increases. For that purpose, we developed a pitting module within PuMA that creates pits with user-defined geometry (shape, size) and distribution (defect density) on the surface of arbitrary microstructures. In this work, we consider FiberForm microstructures, which are commonly used as the base material for ablative thermal protection systems (TPS). Using the new pitting module, we mimic the evolution of etch pits on FiberForm as it occurs from oxidation in ablative heating environments, by first importing the virgin FiberForm structure from a micrograph scan and then imposing different pitting conditions by varying pit radii and defect densities. We then leverage PuMA’s capabilities to calculate material properties for each structure. The results clearly show the degradation of thermal conductivity and structural integrity as etch pits grow, and furthermore highlight the complex evolution of the surface topology, which results in significant changes of the flowgeometry and chemical gas-surface interactions. Furthermore, a comparison of these changes with the case of shrinking fibers, which has heretofore been the standard for modelling ablation of carbon structures, yields significant differences. For example, we observe the formation of small chunks of fibers as pits grow in size, which could be released into the surrounding flow environment as spallation particles. This motivates us to continue our efforts of modelling pitting as an integral part of the structural degradation of carbon fiber structures in oxidation environments, which will ultimately improve our understanding of failure mechanisms in those materials.

PuMA↗