Site-Scale and Regional-Scale Modeling for Geothermal Resource Analysis and Exploration
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Subject-specific multi-scale modeling of the fate of inhaled aerosols
Determining the fate of inhaled aerosols in the respiratory system is essential in assessing the potential toxicity of inhaled airborne materials, responses to airborne pathogens, or in improving inhaled drug delivery. The availability of high-resolution clinical lung imaging and advances in the reconstruction of lung airways from CT images have led to the development of subject-specific in-silico 3D models of aerosol dosimetry, often referred to as computational fluid-particle-dynamics (CFPD) models. As CFPD models require extensive computing resources, they are typically confined to the upper and large airways. These models can be combined with lower-dimensional models to form multiscale models that predict the transport and deposition of inhaled aerosols in the entire respiratory tract. Understanding where aerosols deposit is only the first of potentially several key events necessary to predict an outcome, being a detrimental health effect or a therapeutic response. To that end, multiscale approaches that combine CFPD with physiologically-based pharmacokinetics (PBPK) models have been developed to evaluate the absorption, distribution, metabolism, and excretion (ADME) of toxic or medicinal chemicals in one or more compartments of the human body. CFPD models can also be combined with host cell dynamics (HCD) models to assess regional immune system responses. Here, this paper reviews the state of the art of these different multiscale approaches and discusses the potential role of personalized or subject-specific modeling in respiratory health.
60 APPLIED LIFE SCIENCES↗
Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination
Atomistic-scale simulations and upscale analysis are performed to examine permeability and desalination performance of functionalized graphyne membranes, characterizing the potential of energy savings and enhanced recovery rates in application to reverse osmosis desalination systems.
catalysis (heterogeneous)↗
Results of investigations on an 0.015-scale model (49-0) of the Rockwell International Space Shuttle orbiter in the NASA-Ames Research Center 3.5-foot hypersonic wind tunnel (0A98)
The results of a wind tunnel test are presented; the model used for this test was 0.015-scale 140 A/B hybrid configuration of the space shuttle orbiter. The primary test objectives were to obtain incremental data on the effects of a sting mount on base pressures and force and moment data. The increments obtained included the addition of MPS nozzles as well as the deletion of the simulated sting mount. Six-component aerodynamic force and moment data were recorded over an angle of attack range from 12 to 42 degrees at 0 and 5 degrees angles of sideslip. The testing was accomplished at Mach 5.3 and Mach 10.3. The effects of various elevon, body flap, and speed brake settings were investigated, and static pressures were measured at the fuselage base for use in force-data reduction.
Milam, M. D.↗
Predicting Radiation-Induced Plutonium Redox Chemistry using Multi-scale Modeling Methods
Over the the last 70 years plutonium (Pu) has been integral in the development of several technologies that have changed the world, yet our fundamental understanding of its chemistry is still far from complete. This is a testament to this element’s unique and complex properties, such as its ability to coexist as multiple oxidation states in aqueous solution. Careful manipulation of plutonium oxidation states is essential in the study and utilization of its rich chemistry. To achieve this level of control, a comprehensive mechanistic understanding of radiation-induced plutonium redox chemistry is critical due to the unavoidable exposure of plutonium to ionizing radiation fields, both inherent and from in-process applications. For this reason, we have developed an experimentally evaluated multi-scale computer model for the prediction of gamma radiation-induced Pu(IV) redox chemistry in concentrated nitric acid solutions (1.0, 3.0, and 6.0 M). Under these acidic, aqueous solution conditions, cobalt-60 gamma irradiation afforded negligible net change in the steady-state oxidation state distribution of Pu(IV). Multi-scale calculations, which are in excellent agreement with experimental data, indicate that this observation is due to radiation-induced redox cycling between Pu(IV) and Pu(III), as achieved by the reduction of Pu(IV) by radiolytic nitrous acid and hydrogen peroxide, and the oxidation of Pu(III) by nitrate and hydroxyl radicals. These radiation-induced redox processes are augmented by plutonium’s inherent disproportionation reactions.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Multi-scale models of whole cells: progress and challenges
Whole-cell modeling is “the ultimate goal” of computational systems biology and “a grand challenge for 21st century”. These complex, highly detailed models account for the activity of every molecule in a cell and serve as comprehensive knowledgebases for the modeled system. Their scope and utility far surpass those of other systems models. In fact, whole-cell models (WCMs) are an amalgam of several types of “system” models. The models are simulated using a hybrid modeling method where the appropriate mathematical methods for each biological process are used to simulate their behavior. Given the complexity of the models, the process of developing and curating these models is labor-intensive and to date only a handful of these models have been developed. While whole-cell models provide valuable and novel biological insights, and to date have identified some novel biological phenomena, their most important contribution has been to highlight the discrepancy between available data and observations that are used for the parametrization and validation of complex biological models. Another realization has been that current whole-cell modeling simulators are slow and to run models that mimic more complex (e.g., multi-cellular) biosystems, those need to be executed in an accelerated fashion on high-performance computing platforms. In this manuscript, we review the progress of whole-cell modeling to date and discuss some of the ways that they can be improved.
59 BASIC BIOLOGICAL SCIENCES↗
Multi-Scale Modeling of Liquid Phase Sintering Affected by Gravity: Preliminary Analysis
A multi-scale simulation concept taking into account impact of gravity on liquid phase sintering is described. The gravity influence can be included at both the micro- and macro-scales. At the micro-scale, the diffusion mass-transport is directionally modified in the framework of kinetic Monte-Carlo simulations to include the impact of gravity. The micro-scale simulations can provide the values of the constitutive parameters for macroscopic sintering simulations. At the macro-scale, we are attempting to embed a continuum model of sintering into a finite-element framework that includes the gravity forces and substrate friction. If successful, the finite elements analysis will enable predictions relevant to space-based processing, including size and shape and property predictions. Model experiments are underway to support the models via extraction of viscosity moduli versus composition, particle size, heating rate, temperature and time.
Olevsky, Eugene↗
Airloads investigation of an 0.030-scale model of the space shuttle vehicle 140A/B launch configuration (model 47-OTS) in the arc 11-foot unitary plan wind tunnel for Mach range 0.6 to 1.4 (IA14A), Volume 2
Results of tests conducted on an 0.030-scale launch configuration model of the space shuttle vehicle 140A/B in the NASA/ARC 11-foot unitary plan wind tunnel are presented. Aerodynamic loads data were obtained at Mach numbers from 0.6 to 1.4. Surface pressure distributions were obtained simultaneously with six-component stability and control force data on the complete launch configuration. The configuration consisted of the orbiter, an external tank, two solid rocket boosters, and associated intercomponent attach hardware. Angles of attack and sideslip from -10 degrees to +10 degrees were investigated.
Gillins, R. L.↗
A re-evaluation of the Haser model scale lengths for comets
The scale lengths are examined for the Haser (1957) model using new, photoelectric, high signal-to-noise ratio data on a variety of comets. The comets have helicocentric distances from 0.75 to 1.81 AU. It is shown that the scale lengths for C2 and C3 compiled by A'Hearn and Newburn and Spinrad (1984) do not adequately represent the data for most of the comets considered. New scale lengths are derived for these two molecules. CN scale lengths are discussed. It is shown that an R-sub-h squared variation for the scale lengths works for most molecules but that the C2 parent scale length must vary by R-sub-h to the 2.5 power.
Cochran, A. L.↗
Aerodynamic Characteristics of a Large-Scale Model with a High Disk-Loading Lifting Fan Mounted in the Fuselage
An investigation was conducted to determine the longitudinal characteristics during low-speed flight of a large-scale VTOL airplane model with a direct lifting fan enclosed in the fuselage. The model had a shoulder-mounted unswept wing of aspect ratio 5. The effect on longitudinal characteristics of fan operation, propulsion by means of deflecting the fan efflux, trailing-edge flap deflection, and horizontal-tail height were studied.
Aoyagi, Kiyoshi↗
Wind-tunnel/flight correlation study of aerodynamic characteristics of a large flexible supersonic cruise airplane CXB-70-1). 1: Wind-tunnel tests of a 0.03-scale model at Mach numbers from 0.6 to 2.53
The longitudinal and lateral forces and moments for a 0.03 scale deformed rigid, static force model of the XB-70-1 airplane were determined. Control effectiveness was determined for the elevon in pitch and roll, for the canard, and for the rudders. Component effects of the canard, deflected with tips, variable position canopy, bypass doors, and bleed dump fairing were measured. The effects of small variations in inlet mass flow ratio and small amounts of asymmetric deflection of the wing tips were assessed.
Daugherty, J. C.↗
Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries
Electrochemical interfaces are critical to the performance and durability of lithium-ion batteries (LIBs). The solid electrode-electrolyte interphase (SEI and CEI) structures that form during cycling can passivate reactive surfaces, ensuring safe operation, but also may contribute to performance degradation. Understanding the microscopic factors influencing interphase formation, growth, and evolution is essential for balanced battery design. While significant research has focused on the anode-electrolyte interphase (SEI), the cathode-electrolyte interphase (CEI) remains less explored, despite its importance in high-voltage and advanced battery technologies. Challenges in conducting in-situ or operando experiments arise from the occluded nature of these interfaces and the long timescales involved, often leading to biased interpretations. A validated multi-scale, multi-physics modeling approach, integrated with advanced characterization techniques, can effectively elucidate the intrinsic stability of electrolyte and cathode surfaces, the impact of chemical heterogeneity, and the role of microstructural features on CEI performance. In conclusion, this article reviews current modeling and simulation strategies for studying CEI in advanced LIBs and highlights opportunities for future methodological advancements and experimental integration.
Cathode-electrolyte interphase↗
Multi-Scale Modeling of Low-Density Carbon-Phenolic Ablators
Protecting a spacecraft during atmospheric entry is one of highest risk factors that needs to be mitigated during design of a space exploration mission. At entry speeds from space, air turns into high-temperature plasma, and spacecraft Thermal Protection Systems (TPS) are needed to protect the vehicle payload. Modern successful material architectures of spacecraft shields use a porous carbon fiber substrate impregnated with phenolic as an ablator material. In the lecture, efforts to build a Predictive Material Modeling framework for porous ablators from micro-scale to macro-scale will be presented. Several numerical methods and techniques will be summarized that use voxelized images to compute geometrical properties of the porous substrate. These computed properties include porosity, specific surface area and tortuosity that are otherwise indirectly measured through experimental techniques. Direct simulation Monte Carlo (DSMC), a particle-based method for approximating the Boltzmann equation, is used to compute the permeability coefficient of the porous substrate based on its digitized representation. The method computes the flow within the microstructure, where the size of the pores may approach the mean-free-path of the flow. Finally, a high-fidelity model implemented in PATO (Porous-material Analysis Toolbox) is discussed, and some examples of ablative material response are presented, including for the first time 3D simulations of the full tiled heat shield for the Mars Science Laboratory (MSL) capsule.
Ablators↗
Noise reduction tests of large-scale-model externally blown flap using trailing-edge blowing and partial flap slot covering
Noise data were obtained with a large-scale cold-flow model of a two-flap, under-the-wing, externally blown flap proposed for use on future STOL aircraft. The noise suppression effectiveness of locating a slot conical nozzle at the trailing edge of the second flap and of applying partial covers to the slots between the wing and flaps was evaluated. Overall-sound-pressure-level reductions of 5 db occurred below the wing in the flyover plane. Existing models of several noise sources were applied to the test results. The resulting analytical relation compares favorably with the test data. The noise source mechanisms were analyzed and are discussed.
Mckinzie, D. J., Jr.↗
Wind-Tunnel Tests of a 0.16-Scale Model of the Douglas MX-656 Airplane at High Subsonic Speeds: Stability and Control Characteristics - 1
Wind tunnel tests of the 0.16-scale Douglas MX-656 model were made at low and high subsonic Mach numbers to investigate the static longitudinal- and lateral stability characteristics. The tests shows that undesirable changes in longitudinal stability at the stall were apparently caused by an altered downwash pattern at the tail. The jettisonable nose fins were highly destabilizing. Compressibility effects for the test Mach numbers were not detrimental to the longitudinal- or lateral-stability characteristics.
Hamilton, William T.↗
Results of investigations on a 0.010-scale model of the configuration 3 space shuttle orbiter and external tank in the NASA/Ames Research Center 3.5-foot hypersonic wind tunnel (IA15)
Experimental aerodynamic investigations were conducted in a 3.5-foot hypersonic wind tunnel. The model used for this test was a 0.010-scale of the Configuration 2 Space Shuttle Orbiter and the External Tank. Six-component aerodynamic force and moment data were recorded over an angle of attack range from -8 deg to +30 deg at 0 deg and 5 deg angles of sideslip. Data was also recorded during beta sweeps of -8 deg to +10 deg at angles of attack of -10 deg, 0 deg, and 30 deg. All testing was done at Mach 7.3. Various elevon, rudder and orbiter to external tank attaching structures and fairings were tested to determine longitudinal and lateral-directional stability characteristics. Non-metric exhaust plumes were installed during a portion of the testing to determine the effects of the main propulsion system rocket plumes.
Petrozzi, M. T.↗
Results of test 0A82 in the NASA/LRC 31 inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction and to investigate RT real gas effects
Tests were conducted in the NASA Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effects on hypersonic aerodynamic characteristics and to investigate RT (gas constant times temperature) scaling effects on the RCS similitude. The model was an 0.010-scale replica of the Space Shuttle Orbiter Configuration 3. Hypersonic aerodynamic data were obtained from tests at Mach 10.3 and dynamic pressures of 200, 150, 125, and 100 psf. The RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 20 psf were investigated.
Thornton, D. E.↗
Noise Spectra and Directivity For a Scale-Model Landing Gear
An extensive experimental study has been conducted to acquire detailed noise spectra and directivity data for a high-fidelity, 6.3%-scale, Boeing 777 main landing gear. The measurements were conducted in the NASA Langley Quiet Flow Facility using a 41-microphone directional array system positioned at a range of polar and azimuthal observer angles with respect to the model. DAMAS (Deconvolution Approach for the Mapping of Acoustic Sources) array processing as well as straightforward individual microphone processing were employed to compile unique flyover and sideline directivity databases for a range of freestream Mach numbers (0.11 - 0.17) covering typical approach conditions. Comprehensive corrections were applied to the test data to account for shear layer ray path and amplitude variations. This allowed proper beamforming at different measurement orientations, as well as directivity presentation in free-field emission coordinates. Four different configurations of the landing gear were tested: a baseline configuration with and without an attached side door, and a noise reduction concept "toboggan" truck fairing with and without side door. DAMAS noise source distributions were determined. Spectral analyses demonstrated that individual microphones could establish model spectra. This finding permitted the determination of unique, spatially-detailed directivity contours of spectral band levels over a hemispherical surface. Spectral scaling for the baseline model confirmed that the acoustic intensity scaled with the expected sixth-power of the Mach number. Finally, comparison of spectra and directivity between the baseline gear and the gear with an attached toboggan indicated that the toboggan fairing may be of some value in reducing gear noise over particular frequency ranges.
Humphreys, William M., Jr.↗