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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

ComStock Measure Documentation: Variable-Speed Pumps

Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy's ResStock and ComStock models, this work produces national data sets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual subhourly energy consumption of the commercial building stock across the United States. The "baseline" model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass adoption impact on the baseline building stock. "Measures" refers to various "what-if" scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public data sets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario - variable speed pumps - and briefly introduces key results. The full public data set can be accessed on the ComStock data lake or via the Data Viewer at comstock.nlr.gov. The public data set enables users to create custom aggregations of results for their use case (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

IM3 Projected US Data Center Locations

IM3 Projected US Data Center Locations This dataset contains model projections of new data center facilities in the contiguous United States (CONUS) through 2035 using the CERF – Data Centers model. Data center locations are modeled across four data center electricity demand growth scenarios (low, moderate, high, higher) and five market gravity scenarios (0%, 25%, 50%, 75%, 100%). Projected locations are intended to be regional representations of feasible siting locations in the future to assess potential grid and water stress impacts. The data center load growth scenarios correspond with the rates outlined in EPRI (2024) and include 3.71%, 5%, 10%, and 15% annual growth of electricity demand for data centers from 2023 values in 37 states across the CONUS. Market gravity scenarios correspond to the relative importance of proximity to data center markets or high population areas compared to locational cost in the siting algorithm. 0% market gravity means that siting decisions were entirely determined by the locational cost in each feasible location. 100% market gravity means that only market proximity was considered when siting. Other scenarios have weight placed on both components where total weight always equals 100%. Locational cost is dependent on facility cooling type and corresponding electricity cost, taxes, and other factors. Facility cooling type is spatially determined where high water stress and/or areas with high summer wet bulb temperatures are assumed to operate with mechanical cooling for a higher fraction of the year rather than evaporative cooling. Feasible data center siting areas are based on geospatial suitability raster data developed with open-source information. The following areas are excluded from siting: Areas within 300 m of a federal airport runway or within an airport area boundary Waterbodies Areas with slope >16% Areas susceptible to sinkholes High coastal or inland flood risk areas Local, state, and federal parks, leisure areas, and cemeteries Areas >2 km away from electric substations Areas >5 km away from a municipal water supplier service area Areas >2 km away from high-speed fiber provider service territory USGS Protected Areas Database of the United States (PAD-US) GAP status 1, 2, or 3 areas US National Parks Wetlands USFWS critical habitats BIA land areas Railroads, major roadways, and minor roadways Military areas and training grounds NLCD developed lands Areas >0.8 km (0.5 miles) from NLCD developed lands Because we use open-source information, proprietary information that can influence siting decisions such as individual tax agreements with cities, detailed fiber line connectivity, electric grid power capacity agreements, and others, are not currently accounted for in the modeling process. Using specific building locations and footprints in the dataset for local planning purposes is not advised. Technical Information Geospatial data is provided in geojson format using the Albers Equal Area Conic (ESRI:102003) coordinate reference system. The datasets contain the following parameters: id - unique identification number within given scenario file growth_scenario – data center demand growth scenario market_gravity_weight – market gravity weight scenario (%) region – name of region (i.e., US State) total_cost_million_usd – locational siting cost ($million) campus_size_square_ft – total land acquired for data center facility (square ft) data_center_it_power_mw – IT power of data center facility (MW) mechanical_cooling_frac – fraction of year when data center uses mechanical cooling system water_cooling_frac– fraction of year when data center uses evaporative cooling system cooling_energy_demand_mwh – total annual facility energy demand for cooling (MWh) cooling_water_demand_mgy – total annual facility water demand for cooling (MG) cooling_water_consumption_mgy – total annual facility water consumed (MG) normalized_locational_cost – normalized total locational cost score for location normalized_gravity_score – normalized market gravity score for location weighted_siting_score – total weighted siting score of locational cost and gravity score geometry – polygon geometry of facility Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License This data is made available under a CCBY4.0 License Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall (ORCID:0000000328077088)↗
NASA NTRS1990

Statistical analysis of AFE GN&C aeropass performance

Performance of the guidance, navigation, and control (GN&C) system used on the Aeroassist Flight Experiment (AFE) spacecraft has been studied with Monte Carlo techniques. The performance of the AFE GN&C is investigated with a 6-DOF numerical dynamic model which includes a Global Reference Atmospheric Model (GRAM) and a gravitational model with oblateness corrections. The study considers all the uncertainties due to the environment and the system itself. In the AFE's aeropass phase, perturbations on the system performance are caused by an error space which has over 20 dimensions of the correlated/uncorrelated error sources. The goal of this study is to determine, in a statistical sense, how much flight path angle error can be tolerated at entry interface (EI) and still have acceptable delta-V capability at exit to position the AFE spacecraft for recovery. Assuming there is fuel available to produce 380 ft/sec of delta-V at atmospheric exit, a 3-sigma standard deviation in flight path angle error of 0.04 degrees at EI would result in a 98-percent probability of mission success.

Chang, Ho-Pen↗
NASA NTRS2006

Binary Black Hole Late Inspiral: Simulations for Gravitational Wave Observations

Coalescing binary black hole mergers are expected to be the strongest gravitational wave sources for ground-based interferometers, such as the LIGO, VIRGO, and GEO600, as well as the spacebased interferometer LISA. Until recently it has been impossible to reliably derive the predictions of General Relativity for the final merger stage, which takes place in the strong-field regime. Recent progress in numerical relativity simulations is, however, revolutionizing our understanding of these systems. We examine here the specific case of merging equal-mass Schwarzschild black holes in detail, presenting new simulations in which the black holes start in the late inspiral stage on orbits with very low eccentricity and evolve for approximately 1200M through approximately 7 orbits before merging. We study the accuracy and consistency of our simulations and the resulting gravitational waveforms, which encompass approximately 14 cycles before merger, and highlight the importance of using frequency (rather than time) to set the physical reference when comparing models. Matching our results to PN calculations for the earlier parts of the inspiral provides a combined waveform with less than half a cycle of accumulated phase error through the entire coalescence. Using this waveform, we calculate signal-to-noise ratios (SNRs) for iLIGO, adLIGO, and LISA, highlighting the contributions from the late-inspiral and merger-ringdown parts of the waveform which can now be simulated numerically. Contour plots of SNR as a function of z and M show that adLIGO can achieve SNR 2 10 for some IMBBHs out to z approximately equals 1, and that LISA can see MBBHs in the range 3 x 10(exp 4) approximately < M/Mo approximately < 10(exp 7) at SNR > 100 out to the earliest epochs of structure formation at z > 15.

Baker, John G.↗
NASA NTRS1982

Forward acoustic performance of a model turbofan designed for a high specific flow (QF-14)

Forward noise and overall aerodynamic performance are presented for a high-tip-speed fan having an exceptionally high average axial Mach number at the rotor inlet. This high Mach number is intended to attenuate forward noise at both the design-speed takeoff point, and at the unconventional low-pressure-ratio, design-speed approach point. As speed was increased near design, all forward noise components were reduced, and rear noise in the discharge duct was increased, indicating that the high Mach number flow at the rotor face is attenuating forward noise at takeoff. The fan at takeoff is some 5.5 to 11 dB quieter than several reference fans. Data at the point closest to approach indicated tentatively that the design-speed approach mode was 3 dB quieter than the conventional mode.

Lucas, J. G.↗
DOE OSTI2017

Solubility Model for Ferrous Iron Hydroxide, Hibbingite, Siderite, and Chukanovite in High Saline Solutions of Sodium Chloride, Sodium Sulfate, and Sodium Carbonate

Here, a solubility model is presented for ferrous iron hydroxide (Fe(OH) 2 (s)), hibbingite (Fe 2 Cl(OH) 3 (s)), siderite (FeCO 3 (s)), and chukanovite (Fe 2 CO 3 (OH) 2 (s)). The Pitzer activity coefficient equation was utilized in developing the model to account for the excess free energies of aqueous species in the background solutions of high ionic strength. Solubility limiting minerals were analyzed before and after experiments using X-ray diffraction. Formation of Fe(OH) 2 (s) was observed in the experiments that were initiated with Fe 2 Cl(OH) 3 (s) in Na 2 SO 4 solution. Coexistence of siderite and chukanovite was observed in the experiments in Na 2 CO 3 + NaCl solutions. Two equilibrium constants that had been reported by us for the dissolution of Fe(OH) 2 (s) and Fe 2 Cl(OH) 3 (s) (Nemer et al.) were rederived in this paper, using newer thermodynamic data selected from the literature to maintain internal consistency of the series of our data analyses in preparation, including this paper. Three additional equilibrium constants for the following reactions were determined in this paper: dissolution of siderite and chukanovite and dissociation of the aqueous species Fe(CO 3 ) 2 –2 . Five Pitzer interaction parameters were derived in this paper: β (0) , β (1) , and C φ parameters for the species pair Fe +2 /SO 4 –2 ; β (0) and β (1) parameters for the species pair Na+/Fe(CO3)2–2. Our model predicts that, among the four inorganic ferrous iron minerals, siderite is the stable mineral in two WIPP-related brines (WIPP: Waste Isolation Pilot Plant), i.e., GWB and ERDA6 (Brush and Domski), and the electrochemical equilibrium between elemental iron and siderite provides a low oxygen fugacity (10 –91.2 atm) that can keep the actinides at their lowest oxidation states. (Nemer et al., Brush and Domski; references numbered 1 and 2 in the main text).

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

Analysis of laser shock experiments on precompressed samples using a quartz reference and application to warm dense hydrogen and helium

Megabar (1 Mbar = 100 GPa) laser shocks on precompressed samples allow reaching unprecedented high densities and moderately high ~10 3 –10 4 K temperatures. We describe in this paper a complete analysis framework for the velocimetry (VISAR) and pyrometry (SOP) data produced in these experiments. Since the precompression increases the initial density of both the sample of interest and the quartz reference for pressure-density, reflectivity, and temperature measurements, we describe analytical corrections based on available experimental data on warm dense silica and density-functional-theory based molecular dynamics computer simulations. Finally, using our improved analysis framework, we report a re-analysis of previously published data on warm dense hydrogen and helium, compare the newly inferred pressure, density, and temperature data with most advanced equation of state models and provide updated reflectivity values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The Method of Finite Averages

The Method of Finite Averages (MoFA) is a rigorous multiscale modeling methodology for efficiently modeling multi-physical phenomena in heterogeneous porous media. The code developed in this project aims to perform the numerical calculations required to formulate, implement, and verify MoFA models for Earth and Energy systems (i.e., model verification refers to performing fully-resolved simulations of the systems and comparing their results to those of the models). In general, MoFA transforms partial differential equations (PDEs) describing the fine-scale physics of a system into coupled ordinary differential equations (ODEs)---in time---that describe the coarse-scale---or "average"---physical behaviors of the system. This transformation significantly expedites system simulation, as the coarse-scale ODEs involve vastly fewer degrees of freedom than the fine-scale PDEs. The code developed under this project will allow users to 1.) generate system geometries and numerical meshes, 2.) solve the PDE and ODE systems required for MoFA model formulation and implementation, 3.) solve the PDE systems required to obtain fully-resolved simulation results for model verification, and 4.) compare and plot results (e.g., the model and fully-resolved simulation solutions, the error between the solutions, etc.).

Pietrzyk, KyleM [Lawrence Livermore National Labor↗
DOE OSTI2026

ComStock Measure Documentation: Fan Static Pressure Reset for Multizone Variable Air Volume Systems

This report assesses the potential for nationwide adoption of a duct static pressure reset in MZ VAV systems in appropriate applications. Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models, this work produces national datasets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual sub-hourly energy consumption of the commercial building stock across the United States. The “baseline” model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass-adoption impact on the baseline building stock. “Measures” refers to various “what-if” scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public datasets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario—Fan Static Pressure Reset for Multizone Variable Air Volume (VAV) Systems—and briefly introduces key results. The full public dataset can be accessed on the ComStock data lake or via the Data Viewer at comstock.nrel.gov. The public dataset enables users to create custom aggregations of results for their use case (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

ComStock Measure Documentation: Thermostat Setbacks During Unoccupied Periods

This report assesses the potential for nationwide adoption of thermostat setbacks in appropriate applications. Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models, this work produces national datasets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual sub-hourly energy consumption of the commercial building stock across the United States. The “baseline” model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass-adoption impact on the baseline building stock. “Measures” refers to various “what-if” scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public datasets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario— Thermostat Setbacks During Unoccupied Periods—and briefly introduces key results. The full public dataset can be accessed on the ComStock data lake or via the Data Viewer at comstock.nrel.gov. The public dataset enables users to create custom aggregations of results for their use cases (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1999

A Simple Derivation of the Acoustic Boundary Condition in the Presence of Flow

In modelling the noise propagation in a duct of a ducted fan engine, the authors needed the boundary condition satisfied by the acoustic pressure on a lined duct wall in the presence of flow. The result in the form used by the authors was derived by M. K. Myers who presented a formal derivation of a related result by K. Taylor. A good review of the subject can be found in reference. Here, a brief and simple derivation of the acoustic boundary condition of Myers is given. The main difference in the derivation from that in reference is that the Gaussian co-ordinate system (q(sup 1), q(sup 2), q(sup 3)(q(sup 1), q(sup 2), t)) is used to specify the instantaneous position, i.e., Lagrangian variable, of the point on the mean position of the wall with curvilinear (Gaussian) co-ordinates (q(sup 1), q(sup 2)). Myers uses a locally orthogonal coordinate system which is somewhat less specific than what is used here.

Farassat, F.↗
DOE OSTI2019

Improving Ligand Geometry in Protein Data Bank Structures Computationally

Information about the three‐dimensional structures of complex biological molecules is an indispensable research tool for many fields of study, including biology, chemistry, pharmacology, and computer science. The Protein Data Bank (PDB) is an public digital archive providing access to structures of nucleic acids, proteins, and large macromolecular machines determined experimentally by X‐ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, and 3‐dimensional electron microscopy (3DEM). PDB structures undergo validation for structural plausibility upon their deposition into the PDB using the program Mogul, which cross references each deposited structure against similar data in the Cambridge Structural Database (CSD). Ligands associated with PDB structures are a common source of structural inaccuracy. In this study, a programmatic pipeline was developed to determine if ligand geometric accuracy could be improved using known computational tools. Ligands with dubious geometry were identified through a Python mining code. A sample set of the identified structures was remodeled into minimum energy conformations using the molecular dynamics program AMBER and then fit to the original experimental density maps using the molecular modeling program Coot. The refined models were compared to the original models in the PDB as well as to similar structures in the CSD using the deposition statistical validation server. Preliminary results suggest that the pipeline effectively identifies and improves ligand structures that possess inaccurate geometry. This method can be used to evaluate and improve the accuracy of specific ligands in structures both archived and pending deposition. Support or Funding Information This work was supported by an NSF REU and the RCSB PDB [NSF (DBI‐1338415), NIH, and DOE.] This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Miller, Beck↗
NASA NTRS2006

Ion Thruster Discharge Performance Per Magnetic Field Topography

DC-ION is a detailed computational model for predicting the plasma characteristics of rain-cusp ion thrusters. The advanced magnetic field meshing algorithm used by DC-ION allows precise treatment of the secondary electron flow. This capability allows self-consistent estimates of plasma potential that improves the overall consistency of the results of the discharge model described in Reference [refJPC05mod1]. Plasma potential estimates allow the model to predict the onset of plasma instabilities, and important shortcoming of the previous model for optimizing the design of discharge chambers. A magnetic field mesh simplifies the plasma flow calculations, for both the ions and the secondary electrons, and significantly reduces numerical diffusion that can occur with meshes not aligned with the magnetic field. Comparing the results of this model to experimental data shows that the behavior of the primary electrons, and the precise manner of their confinement, dictates the fundamental efficiency of ring-cusp. This correlation is evident in simulations of the conventionally sized NSTAR thruster (30 cm diameter) and the miniature MiXI thruster (3 cm diameter).

plasma processes↗
NASA NTRS2015

Iron-Manganese Redox Reactions in Endeavour Crater Rim Apron Rocks

The Mars Exploration Rover Opportunity has been exploring Noachian age rocks and outcrops on the rim of the 22 km diameter Endeavour crater since August 2011. The Cape York area is a low-lying rim of Endeavour that contains 3 distinct lithologies: 1) the stratigraphically lowest Matijevic fm of pre-impact lithology, 2) Shoemaker fm of impact breccias, and 3) the stratigraphically highest rim lithology Grasberg fm of post-impact sediments that drape the lower slopes of the rim. The sulfate-rich sediment of the Burns fm lies unconformably over the Grasberg fm. Ca-sulfate veins were discovered in Grasberg fm sediments; the sulfates precipitated from aqueous fluids flowing upward through these materials. Opportunity investigated the chemistry and morphology of outcrops in the Matijevic fm that have Fe(sup 3+)-rich smectite detected by orbital signatures returned by CRISM on MRO. Matijevic fm also contains "boxwork" fractures with chemistry consistent with an Al-rich smectite and veins that appear to be rich in Ca-sulfate. More recently on Cape Tribulation, Opportunity has characterized two S-, Mg- and Mn-rich rich rocks overturned and fractured by the rover's wheels on Cook Haven. Those rocks have been dubbed "Pinnacle Island" and "Stuart Island" and will be referred to as the "Island" rocks. The objectives of this study are to characterize the Fe and Mn contents in the Cape York materials, including the two Island rocks, and to provide a model for Mn mobilization and precipitation. Detailed geochemistry of Endeavour rim rocks is presented in a companion paper. Geochemical trends and elemental associations were obtained from data returned by the Alpha Particle X-ray Spectrometer (APXS) on Opportunity.

Ming, D. W.↗
NASA NTRS2014

Global-Scale Comparison of Passive (SMOS) and Active (ASCAT) Satellite Based Microwave Soil Moisture Retrievals with Soil Moisture Simulations (MERRA-Land)

Global surface soil moisture (SSM) datasets are being produced based on active and passive microwave satellite observations and simulations from land surface models (LSM). This study investigates the consistency of two global satellite-based SSM datasets based on microwave remote sensing observations from the passive Soil Moisture and Ocean Salinity (SMOS;SMOSL3 version 2.5) and the active Advanced Scatterometer (ASCAT; version TUWien- WARP 5.5) with respect to LSM SSM from the MERRA-Land data product. The relationship between the global-scale SSM products was studied during the 2010-2012 period using (1) a time series statistics (considering both original SSM data and anomalies), (2) a space-time analysis using Hovmoller diagrams, and (3) a triple collocation error model. The SMOSL3 and ASCAT retrievals are consistent with the temporal dynamics of modeled SSM (correlation R (is) greater than 0.70 for original SSM) in the transition zones between wet and dry climates, including the Sahel, the Indian subcontinent, the Great Plains of North America, eastern Australia, and southeastern Brazil. Over relatively dense vegetation covers, a better consistency with MERRA-Land was obtained with ASCAT than with SMOSL3. However, it was found that ASCAT retrievals exhibit negative correlation versus MERRA-Land in some arid regions (e.g., the Sahara and the Arabian Peninsula). In terms of anomalies, SMOSL3 better captures the short term SSM variability of the reference dataset (MERRA-Land) than ASCAT over regions with limited radio frequency interference (RFI) effects (e.g., North America, South America, and Australia). The seasonal and latitudinal variations of SSM are relatively similar for the three products, although the MERRALand SSM values are generally higher and their seasonal amplitude is much lower than for SMOSL3 and ASCAT. Both SMOSL3 and ASCAT have relatively comparable triple collocation errors with similar spatial error patterns: (i) lowest errors in arid regions (e.g., Sahara and Arabian Peninsula), due to the very low natural variability of soil moisture in these areas, and Central America, and (ii) highest errors over most of the vegetated regions (e.g., northern Australia, India, central Asia, and South America). However, the ASCAT SSM product is prone to larger random errors in some regions (e.g., north-western Africa, Iran, and southern South Africa). Vegetation density was found to be a key factor to interpret the consistency with MERRA-Land between the two remotely sensed products (SMOSL3 and ASCAT) which provides complementary information on SSM. This study shows that both SMOS and ASCAT have thus a potential for data fusion into long-term data records.

ASCAT↗
DOE OSTI2014

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory reproduces the excess accumulation of ethane at the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Atmospheric characterization of five hot Jupiters with the wide field Camera 3 on the Hubble space telescope

We probe the structure and composition of the atmospheres of five hot Jupiter exoplanets using the Hubble Space Telescope Wide Field Camera 3 (WFC3) instrument. We use the G141 grism (1.1-1.7 μm) to study TrES-2b, TrES-4b, and CoRoT-1b in transit; TrES-3b in secondary eclipse; and WASP-4b in both. This wavelength region includes a predicted absorption feature from water at 1.4 μm, which we expect to be nondegenerate with the other molecules that are likely to be abundant for hydrocarbon-poor (e.g., solar composition) hot Jupiter atmospheres. We divide our wavelength regions into 10 bins. For each bin we produce a spectrophotometric light curve spanning the time of transit or eclipse. We correct these light curves for instrumental systematics without reference to an instrument model. For our transmission spectra, our mean 1σ precision per bin corresponds to variations of 2.1, 2.8, and 3.0 atmospheric scale heights for TrES-2b, TrES-4b, and CoRoT-1b, respectively. We find featureless spectra for these three planets. We are unable to extract a robust transmission spectrum for WASP-4b. For our dayside emission spectra, our mean 1σ precision per bin corresponds to a planet-to-star flux ratio of 1.5 × 10{sup –4} and 2.1 × 10{sup –4} for WASP-4b and TrES-3b, respectively. We combine these estimates with previous broadband measurements and conclude that for both planets isothermal atmospheres are disfavored. We find no signs of features due to water. We confirm that WFC3 is suitable for studies of transiting exoplanets, but in staring mode multivisit campaigns are necessary to place strong constraints on water abundance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Validation of an integrated modeling framework for investigating 3D plasma responses in tokamak plasmas

As contemporary experimental tokamaks are pushed toward reactor-relevant operation, they provide essential testbeds for demonstrating and exploring ELM control strategies for deployment in future fusion pilot plants. Accurate predictions of full plasma responses are essential to guide and optimize these demonstrations. This paper introduces and validates an integrated modeling framework over a historical range of DIII-D operational space. The integrated modeling framework uses only scalar plasma parameters and optional reference boundary to self-consistently and flexibly scan through tokamak operational space and estimate the corresponding ELM-suppression relevant plasma response over 3D coil phase space. The framework generates tightly converged equilibria that satisfy a target set of plasma parameters (I p , β N , l i ), with kinetic profiles constrained by an EPED(NN)-computed pedestal and empirical core model. The plasma response of these modeled equilibria is calculated with GPEC. Validated against 55 distinct DIII-D equilibria, the framework consistently reproduces experimentally constrained equilibrium pressure, q, and other representative profiles using the time-varying information from only evolving scalar plasma parameters; plasma response validation is performed for the n=3 perturbation. In particular, the plasma response of a DIII-D discharge scanning q 95 in search of ELM suppression windows is quantitatively reproduced. By accurately reproducing experimental equilibria and plasma responses across wide parameter variation, the framework supports potential for synthetic parameter scans in key operational, stability, and plasma response dimensions to investigate RMP ELM-suppression experiments and inform predictive RMP scenario optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗