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TPSAS-NF1676L-33912-DND

The agricultural, renewable energy management, and science communities need global surface and top-of-atmosphere (TOA) radiative fluxes on a near real-time basis for uses such as building energy performance monitoring and seasonal crop yield modeling. The Clouds and Earth's Radiant Energy System (CERES) FLASHFlux (Fast Longwave and SHortwave radiative Flux) data products address this need by enhancing the speed of CERES processing using simplified calibration, averaging techniques and fast radiation parameterizations to produce global fluxes within a week of satellite observations. The CERES FLASHFlux provides two data products: 1) an hourly Level 2 Single Scanner Footprint (SSF) data separately for Aqua and Terra observations, and 2) a daily Level 3 Time Interpolated and Spatially Averaged (TISA) 1degree x 1degree gridded data that combines Aqua and Terra observations. The CERES FLASHFlux Version4A includes an update to process MODIS Collection 6.1 in an improved cloud retrieval algorithm, and an update to the CERES Edition 4 angular distribution models. We inter-compared FLASHFlux Version4A, FLASHFlux Version3C, and CERES EBAF (Energy Balanced and Filled) Top-of-Atmosphere fluxes to evaluate these improvements. We also compare both SSF overpass and TISA radiative flux products to a set of surface measurement sites that are globally distributed and assess agreement. FLASHFlux TISA and CERES EBAF are used in the analysis of TOA anomalies for the annual State of Climate report. This also poster highlights the methodology use to merge the two data products by correcting the bias in FLASHFlux TISA and inter-calibrate to CERES EBAF.

Parnchai K Sawaengphokhai↗
NASA NTRS2011

Dynamical Model for the Zodiacal Cloud and Sporadic Meteors

The solar system is dusty, and would become dustier over time as asteroids collide and comets disintegrate, except that small debris particles in interplanetary space do not last long. They can be ejected from the solar system by Jupiter, thermally destroyed near the Sun, or physically disrupted by collisions. Also, some are swept by the Earth (and other planets), producing meteors. Here we develop a dynamical model for the solar system meteoroids and use it to explain meteor radar observations. We find that the Jupiter Family Comets (JFCs) are the main source of the prominent concentrations of meteors arriving to the Earth from the helion and antihelion directions. To match the radiant and orbit distributions, as measured by the Canadian Meteor Orbit Radar (CMOR) and Advanced Meteor Orbit Radar (AMOR), our model implies that comets, and JFCs in particular, must frequently disintegrate when reaching orbits with low perihelion distance. Also, the collisional lifetimes of millimeter particles may be longer (approx. > 10(exp 5) yr at 1 AU) than postulated in the standard collisional models (approx 10(exp 4) yr at 1 AU), perhaps because these chondrule-sized meteoroids are stronger than thought before. Using observations of the Infrared Astronomical Satellite (IRAS) to calibrate the model, we find that the total cross section and mass of small meteoroids in the inner solar system are (1.7-3.5) 10(exp 11) sq km and approx. 4 10(exp 19) g, respectively, in a good agreement with previous studies. The mass input required to keep the Zodiacal Cloud (ZC) in a steady state is estimated to be approx. 10(exp 4)-10(exp 5) kg/s. The input is up to approx 10 times larger than found previously, mainly because particles released closer to the Sun have shorter collisional lifetimes, and need to be supplied at a faster rate. The total mass accreted by the Earth in particles between diameters D = 5 micron and 1 cm is found to be approx 15,000 tons/yr (factor of 2 uncertainty), which is a large share of the accretion flux measured by the Long Term Duration Facility (LDEF). Majority of JFC particles plunge into the upper atmosphere at <15 km/s speeds, should survive the atmospheric entry, and can produce micrometeorite falls. This could explain the compositional similarity of samples collected in the Antarctic ice and stratosphere, and those brought from comet Wild 2 by the Stardust spacecraft. Meteor radars such as CMOR and AMOR see only a fraction of the accretion flux (approx 1- 10% and approx 10-50%, respectively), because small particles impacting at low speeds produce ionization levels that are below these radars detection capabilities.

Nesvorny, David↗
NASA NTRS2012

Microwave Satellite Data for Hydrologic Modeling in Ungauged Basins

An innovative flood-prediction framework is developed using Tropical Rainfall Measuring Mission precipitation forcing and a proxy for river discharge from the Advanced Microwave Scanning Radiometer for Earth Observing System (AMSR-E) onboard the National Aeronautics and Space Administration's Aqua satellite. The AMSR-E-detected water surface signal was correlated with in situ measurements of streamflow in the Okavango Basin in Southern Africa as indicated by a Pearson correlation coefficient of 0.90. A distributed hydrologic model, with structural data sets derived from remote-sensing data, was calibrated to yield simulations matching the flood frequencies from the AMSR-E-detected water surface signal. Model performance during a validation period yielded a Nash-Sutcliffe efficiency of 0.84. We concluded that remote-sensing data from microwave sensors could be used to supplement stream gauges in large sparsely gauged or ungauged basins to calibrate hydrologic models. Given the global availability of all required data sets, this approach can be potentially expanded to improve flood monitoring and prediction in sparsely gauged basins throughout the world

Distributed hydrologic modeling↗
DOE OSTI2023

Evaluation of distributed process-based hydrologic model performance using only a priori information to define model inputs

Fully distributed, integrated surface–subsurface hydrological models (ISSHMs) have seen renewed interest due to availability of better software, high performance computing facilities, and high-resolution, spatially extensive data products. ISSHMs are valuable as tools for advancing system understanding as they can resolve multiple processes defined on the plot scale including three-dimensional interaction of surface water and groundwater. Here, we evaluated the performance of an ISSHM, the Advanced Terrestrial Simulator (ATS), on seven diverse catchments across the continental US using widely available data products to define model inputs without calibration. We compare the ATS-simulated streamflow and evapotranspiration with gauge observations and MODIS-derived evapotranspiration, respectively. Using the Kling-Gupta Efficiency (KGE) as metric, ATS with default data products performed reasonably well at 6 of 7 catchments for streamflow. However, in one of those 6 catchments ATS had poor performance on baseflow and ATS’s overall performance was thus judged to be inadequate despite the acceptable KGE. ATS performance for evapotranspiration was good in all 7 catchments using default data products. In the two catchments where ATS streamflow performance using default data products was not acceptable, the performance was significantly improved by using local information on subsurface properties below the soil. We also compare the model-simulated streamflow and evapotranspiration with the Sacramento soil moisture accounting (SAC-SMA) model, a semi-distributed model that was calibrated on a catchment-by-catchment basis. Uncalibrated ATS performance is comparable to the calibrated SAC-SMA model in terms of streamflow while ATS performance is similar to or better (much better in certain catchments) in reproducing MODIS-derived evapotranspiration. Reasonably good performance of ATS without catchment-specific calibration provides new confidence in the ISSHM class of models and community data products as tools for advancing understanding of watershed function in a changing environment.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

Improvement of TOPEX/POSEIDON and Jason-1 Geophysical Data Record for Global Change Studies and Coastal Applications

The Earth's modem climate change has been characterized by interlinked changes in temperature, CO2, ice sheets and sea level. Global sea level change is a critical indicator for study of contemporary climate change. Sea level rise appears to have accelerated since the ice sheet retreats have stopped some 5000 years ago and it is estimated that the sea level rise has been approx. 15 cm over the last century. Contemporary radar altimeters represent the only technique capable of monitoring global sea level change with accuracy approaching 1 mm/yr and with a temporal scale of days and a spatial scale of 100 km or longer. This report highlights the major accomplishments of the TOPEX/POSEIDON (T/P) Extended Mission and Jason-1 science investigation. The primary objectives of the investigation include the calibration and improvement of T/P and Jason-1 altimeter data for global sea level change and coastal tide and circulation studies. The scientific objectives of the investigation include: (1) the calibration and improvement of T/P and Jason-1 data as a reference measurement system for the accurate cross-linking with other altimeter systems (Seasat, Geosat, ERS-1, ERS-2, GFO-1, and Envisat), (2) the improved determination and the associated uncertainties of the long-term (15-year) global mean sea level change using multiple altimeters, (3) the characterization of the sea level change by analyses of independent data, including tide gauges, sea surface temperature, and (4) the improvement coastal radar altimetry for studies including coastal ocean tide modeling and coastal circulation. Major accomplishments of the investigation include the development of techniques for low-cost radar altimeter absolute calibration (including the associated GPS-buoy technology), coastal ocean tide modeling, and the linking of multiple altimeter systems and the resulting determination of the 15-year (1985-1999) global mean sea level variations. The current rate of 15-year sea level rise observed by multiple satellite altimetry is +2.3 +/- 1.2 mm/yr, which is in general agreement with the analysis of sparsely distributed tide gauge measurements for the same data span, and represents the first such determination of sea level change in its kind.

Shum, C. K.↗
NASA NTRS2002

Initial Results from the Bloomsburg University Goniometer Laboratory

The Bloomsburg University Goniometer Laboratory (B.U.G. Lab) consists of three systems for studying the photometric properties of samples. The primary system is an automated goniometer capable of measuring the entire bi-directional reflectance distribution function (BRDF) of samples. Secondary systems include a reflectance spectrometer and digital video camera with macro zoom lens for characterizing and documenting other physical properties of measured samples. Works completed or in progress include the characterization of the BRDF of calibration surfaces for the 2003 Mars Exploration Rovers (MER03), Martian analog soils including JSC-Mars-1, and tests of photometric models.

Shepard, M. K.↗
NASA NTRS2002

Stability of Pseudobrookite-Type Titanium Oxides

Orthorhombic, (Bbmm), (Al, Fe, Cr, Ti)(sub 2) TiO5-(Mg, Fe)Ti2O5 solid solutions (pseudobrookites, s.l.) are found either as an oxidation product of ilmenite and/or spinel or a primary crystallizing phase in igneous and metamorphic rocks on Earth (e.g., basalt flows, crustal and mantle xenoliths, hornfels), and basaltic rocks on the Moon. Moreover, orthorhombic oxides are often part of the crystalline matrix in glass/ceramics with useful applications, and play a major role in the industrial production of TiO2. To fully exploit the potential of these compounds as petrogenetic indicators and/or useful materials we need to quantitatively understand the factors controlling their properties and stability, and thus, to extrapolate beyond the calibrating experiments. For that purpose, we need to combine thermochemistry, phase equilibrium, and in situ P-V-T-cation disorder experimental data that presently either are incomplete or lacking. Perhaps, the most complete data set is that for MgTi2O5 (karrooite) which allows the calibration of models for the Gibbs free energy of the MgTi2O5 as a function of pressure, temperature, and the Mg2+-Ti4+ distribution between the two nonequivalent octahedral sites. Consequently, the effect of cation disorder on MgTi2O5 stability, and the phase relations among MgTi2O5, other titanium oxides, and silicate minerals can be examined. Calculated phase relations in the Mg-Ti-Si-O system and phase equilibrium experiments in Fe-bearing compositions suggest that pseudobrookite-type oxides may be a more common in rocks than previously realized. However, homogeneous and heterogeneous equilibria, and crystallization paths likely affect their stability. For example, isobaric increases in temperature favor disordering and thus entropy-stabilization, in contrast, isothermal increases in pressure have the opposite effect. Although, currently, the potential effect of composition to cation disorder cannot be fully explored, it appears that enrichment in trivalent cations probably enhances entropy-stabilization and thus may increase the stability of (Al, Fe, Cr, Ti)-rich pseudobrookites relative to that of (Mg, Fe)-rich ones. In addition, high-temperature, nearly isothermal, decompression paths of olivine+orthopyroxene+oxide assemblages may favor pseudobrookites (s.l.) over rutile and/or ilmenite, in contrast, cooling at low pressures seems to favor ilmenite and/or rutile. In the case of crustal and mantle xenoliths, the presence or absence of orthorhombic oxides is probably controlled by reactions with olivine, orthopyroxene, ilmenite, and rutile. In oceanic mantle xenoliths such reactions may also involve a TiO2-enriched but not SiO2-enriched melt/fluid, because pseudobrookites (s.l.) would react with the SiO2-enriched melt/fluid to form orthopyroxene and rutile. Parenthetically, experiments and model calculations in the Mg-Ti-Si-O system suggest that low degree partial melting of low-TiO2 bulk compositions may produce Ti-enriched liquids in equilibrium with olivine, orthopyroxen ad=nd MgTi2O5, rutile or ilmenite.

Xirouchakis, Dimistrios↗
NASA NTRS1994

Multi-band automatic sun and sky scanning radiometer system for measurement of aerosols

A weather resistant automatic scanning Sun photometer system is assessed and demonstrated as practical for measurements of aerosol concentrations and properties at remote sites. Interfaced with a transmitter using the Geostationary Data Collection System (GDCS), the data are processed in near real time. The processing allows a time dependence of the aerosols and water vapor and an ongoing assessment of the health and calibration of the instruments. The system's automatic data acquisition, transmission, and processing offer immediate application to atmospheric monitoring and modeling on a regional to global scale and validation of satellite retrievals. It is estimated that under normal circumstances the retrieved aerosol optical thickness has a network wide accuracy of +/- 0.02 from 340 nm to 1020 nm, water vapor +/- 0.2 cm and size distribution from 0.1 to 3 micrometers.

Holben, B. N.↗
DOE OSTI2025

Uncertainty quantification of a physics-informed model based on sparse identification of a Thermal Energy Distribution System

Integrated energy systems (IES)s are crucial for enhancing the economy and efficiency of power generation sources (e.g., nuclear energy) necessary to unleash American energy dominance. These systems can be integrated with thermal energy storage (TES) and intermittent renewable energies to optimize overall energy use, peak-load regulation, and demand-side responses. However, the stabilization of energy generation, transport, and utilization introduces operational complexities that exceed the challenges of managing each sub-component individually. Currently, though IESs rely on human operators for efficiency and stability, reducing human error risk and enhancing performance through automation is highly desirable. Recent advances at Idaho National Laboratory have demonstrated successful control of the Thermal Energy Distributed System (TEDS). However, the automatic control system depends on a deterministic Sparse Identification of Nonlinear Dynamics with Control (SINDyC) model, which are trained based on simulation data from physics-based simulations. Because of uncertainties in physics-based simulation, SINDyC model results in large discrepancies against experimental data and cannot be reliably used in automatic control. In this paper, we present an innovative approach to address these discrepancies by quantifying uncertainties and developing a more robust model. We first generated trajectories by using first-principles physics codes to encapsulate the experiment. Next, we trained thousands of models by randomly sampling these trajectories. We then collapsed all those models into one probabilistic SINDyC by fitting a multivariate Gaussian distribution onto the resulting coefficient’s distribution. Despite its simplicity, our approach successfully produced 95% confidence intervals that captured the experimental trajectories. It even did so with a higher probability and better U-pooling score across six of the seven relevant quantities of interest (QoIs), as compared to other classical approaches. In conclusion, ongoing research is focusing on generating new experimental trajectories to validate this approach, and on employing Bayesian calibration to refine parametric uncertainties and guide future model development efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1986

Management of SSME hardware life utilization

Statistical and probabilistic reliability methodologies were developed for the determination of hardware life limits for the Space Shuttle Main Engine (SSME). Both methodologies require that a mathematical reliability model of the engine (system) performance be developed as a function of the reliabilities of the components and parts. The system reliability model should be developed from the Failute Modes and Effects Analysis/Critical Items List. The statistical reliability methodology establishes hardware life limits directly from the failure distributions of the components and parts obtained from statistically-designed testing. The probabilistic reliability methodology establishes hardware life limits from a decision analysis methodology which incorporates the component/part reliabilities obtained from a probabilistic structural analysis, a calibrated maintenance program, inspection techniques, and fabrication procedures. Probilistic structural analysis is recommended as a tool to prioritize upgrading of the components and parts. The Weibull probability distribution is presently being investigated by NASA/MSFC to characterize the failure distribution of the SSME hardware from a limited data base of failures.

Pauschke, J. M.↗
DOE OSTI2022

Wavelet and Deep-Learning-Based Approach for Generation System Problematic Parameters Identification and Calibration

Accurate models of generation systems are critical for maintaining reliable and secure grid operations. In this paper, a novel and systematic approach is proposed to identify and calibrate the generation system problematic parameters using continuous wavelet transform (CWT) and advanced deep-learning technology. The phasor measurement unit (PMU) data are used through “event playback” to check whether the parameter calibration is required, and if yes, a group of suspicious parameters will be identified as the primary problematic parameter candidates (PPCs). These primary PPCs are randomly perturbed to generate the event playback simulation data, which are used by the CWT and convolutional neural networks (CNNs) to further narrow down the primary PPCs into a smaller set of candidates. Then, the identified candidates are perturbed again to generate massive event playback simulation data for training a parameter calibration neural network. Here, we designed a multi-output neural network structure to find the mappings between the perturbed parameters and the simulation data using both CNN and long short-term memory (LSTM) models. Finally, the well-trained and tested CNN-LSTM model is used to estimate the accurate value of the suspicious parameters with actual PMU measurements. The proposed CNN-LSTM network can accurately and reliably estimate the generation-system problematic parameters, and has better performance when compared to other machine-learning methods, such as the multilayer perceptron network and the conditional variational autoencoder method. The accuracy and effectiveness of the proposed approach have been validated through simulation and real-world data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2001

Thermal Analysis of a Carbon Fiber Rope Barrier for Use in the Reusable Solid Rocket Motor Nozzle Joint-2

This study provides for development and verification of analysis methods used to assess performance of a carbon fiber rope (CFR) thermal barrier system that is currently being qualified for use in Reusable Solid Rocket Motor (RSRM) nozzle joint-2. Modeled geometry for flow calculations considers the joint to be vented with the porous CFR barriers placed in the "open' assembly gap. Model development is based on a 1-D volume filling approach where flow resistances (assembly gap and CFRs) are defined by serially connected internal flow and the porous media "Darcy" relationships. Combustion gas flow rates are computed using the volume filling code by assuming a lumped distribution total joint fill volume on a per linear circumferential inch basis. Gas compressibility, friction and heat transfer are included in the modeling. Gas-to-wall heat transfer is simulated by concurrent solution of the compressible flow equations and a large thermal 2-D finite element (FE) conduction grid. The derived numerical technique loosely couples the FE conduction matrix with the compressible gas flow equations, Free constants that appear in the governing equations are calibrated by parametric model comparison to hot fire subscale test results. The calibrated model is then used to make full-scale motor predictions using RSRM aft dome environments. Model results indicate that CFR thermal barrier systems will provide a thermally benign and controlled pressurization environment for the RSRM nozzle joint-2 primary seal activation.

Clayton, J. Louie↗
NASA NTRS2002

Thermal Analysis of a Carbon Fiber Rope Barrier for Use in the Reusable Solid Rocket Motor Nozzle Joint-2

This study provides development and verification of analysis methods used to assess performance of a carbon fiber rope (CFR) thermal barrier system that is currently being qualified for use in Reusable Solid Rocket Motor (RSRM) nozzle joint-2. Modeled geometry for flow calculations considers the joint to be vented with the porous CFR barriers placed in the 'open' assembly gap. Model development is based on a 1-D volume filling approach where flow resistances (assembly gap and CFRs) are defined by serially connected internal flow and the porous media 'Darcy' relationships. Combustion gas flow rates are computed using the volume filling code by assuming a lumped distribution total joint fill volume on a per linear circumferential inch basis. Gas compressibility, friction and heat transfer are included in the modeling. Gas-to-wall heat transfer is simulated by concurrent solution of the compressible flow equations and a large thermal 2-D finite element (FE) conduction grid. The derived numerical technique loosely couples the FE conduction matrix with the compressible gas flow equations. Free constants that appear in the governing equations are calibrated by parametric model comparison to hot fire subscale test results. The calibrated model is then used to make full-scale motor predictions using RSRM aft dome environments. Model results indicate that CFR thermal barrier systems will provide a thermally benign and controlled pressurization environment for the RSRM nozzle joint-2 primary seal activation.

Clayton, J. Louie↗
NASA NTRS2011

Physical Validation of GPM Retrieval Algorithms Over Land: An Overview of the Mid-Latitude Continental Convective Clouds Experiment (MC3E)

The joint NASA Global Precipitation Measurement (GPM) -- DOE Atmospheric Radiation Measurement (ARM) Midlatitude Continental Convective Clouds Experiment (MC3E) was conducted from April 22-June 6, 2011, centered on the DOE-ARM Southern Great Plains Central Facility site in northern Oklahoma. GPM field campaign objectives focused on the collection of airborne and ground-based measurements of warm-season continental precipitation processes to support refinement of GPM retrieval algorithm physics over land, and to improve the fidelity of coupled cloud resolving and land-surface satellite simulator models. DOE ARM objectives were synergistically focused on relating observations of cloud microphysics and the surrounding environment to feedbacks on convective system dynamics, an effort driven by the need to better represent those interactions in numerical modeling frameworks. More specific topics addressed by MC3E include ice processes and ice characteristics as coupled to precipitation at the surface and radiometer signals measured in space, the correlation properties of rainfall and drop size distributions and impacts on dual-frequency radar retrieval algorithms, the transition of cloud water to rain water (e.g., autoconversion processes) and the vertical distribution of cloud water in precipitating clouds, and vertical draft structure statistics in cumulus convection. The MC3E observational strategy relied on NASA ER-2 high-altitude airborne multi-frequency radar (HIWRAP Ka-Ku band) and radiometer (AMPR, CoSMIR; 10-183 GHz) sampling (a GPM "proxy") over an atmospheric column being simultaneously profiled in situ by the University of North Dakota Citation microphysics aircraft, an array of ground-based multi-frequency scanning polarimetric radars (DOE Ka-W, X and C-band; NASA D3R Ka-Ku and NPOL S-bands) and wind-profilers (S/UHF bands), supported by a dense network of over 20 disdrometers and rain gauges, all nested in the coverage of a six-station mesoscale rawinsonde network. As an exploratory effort to examine land-surface emissivity impacts on retrieval algorithms, and to demonstrate airborne soil moisture retrieval capabilities, the University of Tennessee Space Institute Piper aircraft carrying the MAPIR L-band radiometer was also flown during the latter half of the experiment in coordination with the ER-2. The observational strategy provided a means to sample the atmospheric column in a redundant framework that enables inter-calibration and constraint of measured and retrieved precipitation characteristics such as particle size distributions, or water contents- all within the umbrella of "proxy" satellite measurements (i.e., the ER-2). Complimenting the precipitation sampling framework, frequent and coincident launches of atmospheric soundings (e.g., 4-8/day) then provided a much larger mesoscale view of the thermodynamic and winds environment, a data set useful for initializing cloud models. The datasets collected represent a variety cloud and precipitation types including isolated cumulus clouds, severe thunderstorms, mesoscale convective systems, and widespread regions of light to moderate stratiform precipitation. We will present the MC3E experiment design, an overview of operations, and a summary of preliminary results.

Petersen, Walter A.↗
DOE OSTI2023

Bentonite buffer under high temperature: laboratory experiments and coupled process modeling

Abstract. Bentonite buffer in a geological repository will be simultaneously heated from decaying radioactive waste and hydrated from the surrounding host rock, triggering complex and coupled THMC (thermal–hydrological–mechanical–chemical) processes. Understanding the THMC behavior of bentonite-based engineered barrier system (EBS) is key to the evaluation and prediction of its long-term performance. Studies on the THMC process have been focused on conditions under 100 ∘C, as most design concepts impose a thermal limit of 100 ∘C in bentonite. Recently, studies under high-temperature conditions have been conducted to evaluate the possibility of raising the thermal limit and expanding the data/knowledge base to increase the confidence level. In this abstract, we present a series of bench-scale laboratory experiments at high temperatures (up to 200 ∘C) and the corresponding modeling work. Two sets of column tests were conducted, and each set consisted of two test columns: a control column undergoing only hydration (non-heated) and an experiment column experiencing both heating and hydration (heated). During the experiment, frequent X-ray computed tomography (CT) images were collected to provide a 3D visualization of the density distribution and present the spatiotemporal evolution of (1) hydration/dehydration, (2) clay swelling/shrinkage, (3) displacement, and (4) mineral precipitation. The two sets of tests differ with respect to several experimental conditions, such as bentonite type, compacted density and water content, water chemistry, and hydration pressure, but the important difference is that the first set used bentonite powder with a dry density of 1.28 g cm−3, whereas the second set used granulated bentonite (mixture of pellets and powder) with a dry density of 1.45–1.5 g cm−3. In both sets of experiments, a comprehensive post-dismantling characterization of bentonite samples was carried out after the column tests had been running for 1.5 years. Comparing non-heated and heated columns, the temperature gradient led to lower degree of homogenization of bentonite after bentonite became fully saturated; comparing the first and second sets, granulated and powdered bentonite exhibited drastically different hydration behavior. A THM model with a 2D axisymmetric grid system was used to interpret the data from the first set of tests. The model considers the combined impact of saturation, fluid pressure, and porosity change due to swelling/compression on the spatiotemporal distribution of bulk density and movement of the thermocouple modules. Observations from the tests help us understand the early perturbation of bentonite buffer under high temperature, and data from these tests improve the calibration of key constitutive hydrological and mechanical models and, therefore, enhance the modeling capability with respect to calculating the long-term evolution of bentonite buffer.

Zheng, Liange↗
DOE OSTI2024

Hexagonal Lattices of HIV Capsid Proteins Explored by Simulations Based on a Thermodynamically Consistent Model

HIV capsid proteins (CAs) may self-assemble into a variety of shapes under in vivo and in vitro conditions. Here, we employed simulations based on a residue-level coarse-grained (CG) model with full conformational flexibility to investigate hexagonal lattices, which are the underlying structural pattern for CA aggregations. Facilitated by enhanced sampling simulations to rigorously calculate CA dimerization and polymerization affinities, we calibrated our model to reproduce the experimentally measured affinities. Here using the calibrated model, we performed unbiased simulations on several large systems consisting of 1512 CA subunits, allowing reversible binding and unbinding of the CAs in a thermodynamically consistent manner. In one simulation, a preassembled hexagonal CA sheet developed spontaneous curvatures reminiscent of those observed in experiments, and the edges of the sheet exhibited local curvatures larger than those of the interior. In other simulations starting with randomly distributed CAs at different concentrations, existing CA assemblies grew by binding free capsomeres to the edges and by merging with other assemblies. At high CA concentrations, rapid establishment of predominant aggregates was followed by much slower adjustments toward more regular hexagonal lattices, with increasing numbers of intact CA hexamers and pentamers being formed. Our approach of adapting a general CG model to specific systems by using experimental binding data represents a practical and effective strategy for simulating and elucidating intricate protein aggregations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Estimating the value of jointly optimized electric power generation and end use: a study of ISO-scale load shaping applied to the residential building stock

A generation-to-load simulation estimated the impact, in terms of production costs and CO2 emissions, attributable to the joint optimization of electric power generation and flexible end uses to support increasing penetrations of renewable energy. Newly conceived, evaluated, and foundational in developing a U.S. National Standard was a transaction-less yet continuous demand response system based on a day-ahead optimum load shape (OLS) designed to encourage Internet-connected devices to autonomously and voluntarily explore options to favour lowest cost generators - without requiring two-way communications, personally identifiable information, or customer opt-in. Boundary conditions used for model calibration included historical weather, residential building stock construction attributes, home appliance and device empirical operating schedules, prototypical power distribution feeder models, thermal generator heat rates, startup and ramping constraints, and fuel costs. Results of an hourly-based annual case study of Texas indicate a 1/3 reduction in production costs and a 1/5 reduction in CO2 emissions are possible.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2009

Mars Entry Atmospheric Data System Modelling and Algorithm Development

The Mars Entry Atmospheric Data System (MEADS) is being developed as part of the Mars Science Laboratory (MSL), Entry, Descent, and Landing Instrumentation (MEDLI) project. The MEADS project involves installing an array of seven pressure transducers linked to ports on the MSL forebody to record the surface pressure distribution during atmospheric entry. These measured surface pressures are used to generate estimates of atmospheric quantities based on modeled surface pressure distributions. In particular, the quantities to be estimated from the MEADS pressure measurements include the total pressure, dynamic pressure, Mach number, angle of attack, and angle of sideslip. Secondary objectives are to estimate atmospheric winds by coupling the pressure measurements with the on-board Inertial Measurement Unit (IMU) data. This paper provides details of the algorithm development, MEADS system performance based on calibration, and uncertainty analysis for the aerodynamic and atmospheric quantities of interest. The work presented here is part of the MEDLI performance pre-flight validation and will culminate with processing flight data after Mars entry in 2012.

Karlgaard, Christopher D.↗