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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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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A comparison of the dielectric function for p-point water models

We compute the longitudinal dielectric function ɛl(k) for p-point water models, p = 3 (SPC/E, TIP3P), p = 4 (TIP4P-EW, OPC), and p = 5 (TIP5P-E) from the charge–charge fluctuation function SZZ(k), obtained from two methods: average of the charge in k-space (method:sum) and from the pair distribution function in Fourier space (method:integral). The latter requires a continuation to small k-values, which we thoroughly discuss. We conclude with a detailed comparison of the longitudinal dielectric function for the different p-point models and its main characteristics: small k and large k limits, position of the poles, and its (complex) zeros.

Shevy, Noah [Ames National Laboratory, Department ↗
NASA NTRS1986

Documentation of the Goddard Laboratory for atmospheres fourth-order two-layer shallow water model

The theory and numerical treatment used in the 2-level GLA fourth-order shallow water model are described. This model was designed to emulate the horizontal finite differences used by the GLA Fourth-Order General Circulation Model (Kalnay et al., 1983) in addition to its grid structure, form of high-latitude and global filtering, and time-integration schemes. A user's guide is also provided instructing the user on how to create initial conditions, execute the model, and post-process the data history.

Takacs, L. L.↗
DOE OSTI2021

A Shallow-Water Model for Convective Self-Aggregation

Randomly distributed convective storms can self-aggregate in the absence of large-scale forcings. Here we present a 1D shallow-water model to study the convective self-aggregation. This model simulates the dynamics of the planetary boundary layer and represents convection as a triggered process. Once triggered, convection lasts for finite time and occupies finite length. Here we show that the model can successfully simulate self-aggregation, and that the results are robust to a wide range of parameter values. In the simulations, convection excites gravity waves. The gravity waves then form a standing wave pattern, separating the domain into convectively active and inactive regions. We analyze the available potential energy (APE) budget and show that convection generates APE, providing energy for self-aggregation. By performing dimensional analysis, we develop a scaling theory for the size of convective aggregation, which is set by the gravity wave speed, damping time scale, and number density of convective storms. This paper provides a simple modeling framework to further study convective self-aggregation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

Assimilation of TOPEX Sea Level Measurements with a Reduced-Gravity, Shallow Water Model of the Tropical Pacific Ocean

Sea surface height variability measured by TOPEX is analyzed in the tropical Pacific Ocean by way of assimilation into a wind-driven, reduced-gravity, shallow water model using an approximate Kalman filter and smoother. The analysis results in an optimal fit of the dynamic model to the observations, providing it dynamically consistent interpolation of sea level and estimation of the circulation. Nearly 80% of the expected signal variance is accounted for by the model within 20 deg of the equator, and estimation uncertainty is substantially reduced by the voluminous observation. Notable features resolved by the analysis include seasonal changes associated with the North Equatorial Countercurrent and equatorial Kelvin and Rossby waves. Significant discrepancies are also found between the estimate and TOPEX measurements, especially near the eastern boundary. Improvements in the estimate made by the assimilation are validated by comparisons with independent tide gauge and current meter observations. The employed filter and smoother are based on approximately computed estimation error covariance matrices, utilizing a spatial transformation and an symptotic approximation. The analysis demonstrates the practical utility of a quasi-optimal filter and smoother.

Fukumori, Ichiro↗
DOE OSTI2019

Assessing Adaptive Mesh Refinement (AMR) in a Forced Shallow-Water Model with Moisture

Two forced shallow-water flow scenarios are explored in a 2D fourth-order finite-volume dynamical core with adaptive mesh refinement (AMR) to investigate AMR’s ability to track and resolve complex evolving features. Traditional shallow-water test cases are mainly characterized by large-scale smooth flows that do not effectively test the multiscale abilities of variable-resolution and AMR models to resolve sharp gradients and small-scale flow filaments. Therefore, adding forcing mechanisms to the shallow-water system to model key atmospheric processes adds complexity and creates small-scale phenomena. These can serve as foci for dynamic grid refinement while remaining simple enough to study the numerical design of a model’s dynamical core. The first shallow-water flow scenario represents a strengthening, tropical cyclone–like, vortex that is driven by a Betts–Miller-like convection scheme. The second shallow-water test is built upon a barotropically unstable jet with an added Kessler-like warm rain scheme that leads to precipitating frontal zones. The key feature of both tests is that there is significant sensitivity to the model grid while converging (structurally) at high resolution. Both test cases are investigated for a series of uniform resolutions and a variety of AMR tagging criteria. The AMR simulations demonstrate that grid refinement can resolve local features without requiring global high-resolution meshes. However, the results are sensitive to the refinement criteria. Criteria that trigger refinement early in a simulation reproduce the uniform-resolution reference solutions most reliably. Finally, in contrast, AMR criteria that delay refinement for several days require careful tuning of the AMR thresholds to improve results compared with uniform-resolution simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Modeling Water Uptake and Pt Utilization in High Surface Area Carbon

Local transport losses limit high-current density performance of fuel-cells, especially at low Pt-loadings. Optimizing catalyst-layer structure and material properties to mitigate these losses is critical for wide-scale fuel-cell commercialization. Carbon supports form the primary porous structure of catalyst layers in which Pt particles are deposited and ionomer films are distributed. Unlike non-porous carbon supports, high surface area carbon support is unique in its relative humidity dependent Pt utilization and performance due to presence of Pt particles in the micropores interior of carbon particles. We model water uptake and Pt utilization in catalyst layers with high-surface-area carbon support. Interactions between functional groups on the carbon pore walls and water play a vital role in controlling water uptake from water vapor by catalyst layers. Ionomer is shown to influence proton access in micropores, even though it may not deposit into the micropores.

08 HYDROGEN↗
NASA NTRS1976

Methods for data reduction and loads analysis of Space Shuttle Solid Rocket Booster model water impact tests

The methodology used to predict full scale space shuttle solid rocket booster (SRB) water impact loads from scale model test data is described. Tests conducted included 12.5 inch and 120 inch diameter models of the SRB. Geometry and mass characteristics of the models were varied in each test series to reflect the current SRB baseline configuration. Nose first and tail first water entry modes were investigated with full-scale initial impact vertical velocities of 40 to 120 ft/sec, horizontal velocities of 0 to 60 ft/sec., and off-vertical angles of 0 to plus or minus 30 degrees. The test program included a series of tests with scaled atmospheric pressure.

Source record↗
NASA NTRS1989

A shallow water model of the winter stratosphere

The shallow water equations are used to investigate the interaction of planetary wave-breaking with a 'diabatic' forcing. The numerical integrations demonstrate the formation of a sharp gradient in potential vorticity at the edge of the polar vortex, despite 'diabatic relaxation' toward a smooth gradient. Successive cycles of Rossby wave-breaking accentuate the distinction between the vortex and the surf-zone. Persistent easterly acceleration in the tropics eventually produces a flow regime of little relevance to the atmosphere. For the period when the flow has some qualitative resemblance to the middle stratosphere diffusion coefficients are calculated from the meridional fluxes of potential vorticity and of passive tracers. It is found that the unique dynamical nature of potential vorticity among tracers is not reflected in its diffusion coefficient.

Juckes, Martin↗
NASA NTRS1974

Data book for 12.5-inch diameter SRB thermal model water flotation test; 1.29 psia, series P022

Data acquired from tests conducted to determine how thermal conditions affect SRB (Space Shuttle Solid Rocket Booster) flotation at a scaled pressure of 1.29 psia are presented. Included are acceleration, pressure, and temperature data recorded from initial water impact to final flotation position using a 12.5-inch diameter thermal model of the SRB. Nineteen valid tests were conducted. These thermal tests indicated the following basic differences relative to the ambient temperature and pressure model tests: (1) more water was taken on board during penetration and (2) model flotation/sinking was temperature sensitive.

Allums, S. L.↗
DOE OSTI2021

Quality Data Essential for Modeling Water Cycles Effectively

The experimental and observational data is the backbone of effective modeling of all aspects of water cycles. As the computer technology used for these data gathering efforts has improved dramatically in the recent decades, the environmental conditions these instruments are subjected to remain pretty much the same. These measuring instruments are exposed to the sun light, wind, rain, snow and ice; and they are immersed in dirt, water and mud. All of these are damaging to the electronics components used for data gathering, storage, and transmission, which creates many different kinds of data quality issues that affect the quality and reliability of modeling and prediction efforts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Role of water model on ion dissociation at ambient conditions

In this work, we study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In particular, we aim to understand why some models favor the stability of solvent-separated ion pairs vs contact ion pairs. We found that some observed differences can be explained by non-converged simulation parameters. However, we also unveil that for some models, small changes in the solution density can have significant effects on modifying the equilibrium balance between the two configurations. We conclude that the thermodynamic stability of contact and solvent-separated ion pairs is very sensitive to the dielectric properties of the underlying simulation model. In general, classical models are very robust in providing a similar estimation of the contact ion pair stability, while this is much more variable in density functional theory-based models. The barrier to transition from the solvent-separated to contact ion pair is fundamentally dependent on the balance between electrostatic potential energy and entropy. This reflects the importance of water intra- and inter-molecular polarizability in obtaining an accurate description of the screened ion–ion interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Performance of sweeping gas membrane distillation for treating produced water: Modeling and experiments

Membrane distillation (MD) has shown promise for desalination of produced water (PW), but there are very few studies reported on the performance of MD with real PW and the characteristics of the fouling and scaling in MD. Among different MD configurations, sweeping gas MD (SGMD) is the least studied configuration. Here we report the application of SGMD for treating high-salinity PW (123 g L -1 ). The SGMD operating conditions were first carefully optimized through pure water MD experiments by varying operating conditions. The flux evaluation was accompanied by a detailed Aspen Custom Modeler simulation based on the electrolyte-NRTL thermodynamic model to better understand the heat and mass transfer in the feed and permeate channel. Supported by experiments, modeling results confirmed the partial condensation of the vapor in the permeate channel. Furthermore, it was concluded that the saturation of the sweeping gas is controlling the overall mass transfer through the membrane. Selected membranes and optimized conditions were then used to conduct short-term and long-term performance tests with PW. In long-term MD test, the concentration of the PW increased by a factor of two (50% water recovery), while the membrane exhibited small flux decline. Elemental analysis showed that strontium and sodium were the major scalant compounds.

42 ENGINEERING↗
DOE OSTI2021

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

In this study, we present molecular-simulation-based calculations of the Van Hove correlation function (VHF) of water using multiple modeling approaches: classical molecular dynamics with simple three-site nonpolarizable models, with a polarizable model, and with a reactive force field; density functional tight-binding molecular dynamics; and ab initio molecular dynamics. Due to the many orders of magnitude difference in the computational cost of these approaches, we investigate how small and short the simulations can be while still yielding sufficiently accurate and interpretable results for the VHF. We investigate the accuracy of the different models by comparing them to recently published inelastic X-ray scattering measurements of the VHF. We find that all of the models exhibit qualitative agreement with the experiments, and in some models and for some properties, the agreement is quantitative. This work lays the foundation for future simulation approaches to calculating the VHF for aqueous solutions in bulk and under nanoconfinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Using Hough harmonics to validate and assess nonlinear shallow-water models

The implementation of a technique for locating programming errors in shallow-water codes, establishing the correctness of the code, and assessing the performance of the numerical model under various flow conditions is described. The right-hand side of the differential equations is modified in such a way that the exact solution of the nonlinear initial-value problem is known, so that the truncation errors of the numerical scheme can be studied in detail. The exact solution is prescribed to be any linear combination of Hough harmonics which propagate in time according to their natural frequencies.

Dee, Dick P.↗
NASA NTRS1974

Data book for 12.5-inch diameter SRB thermal model water flotation test - 14.7 psia, series P024

Tests were conducted to determine how thermal conditions affect space shuttle solid rocket booster (SRB) flotation. Acceleration, pressure, and temperature data were recorded from initial water impact to final flotation position using a 12.5-inch diameter thermal model of the SRB at ambient pressure. The model was 136.9 inches long and weighed 117.3 lbm. The tests indicated the following differences from ambient temperature tests: (1) significant negative static pressures can occur during penetration; (2) maximum penetration is increased; and (3) final flotation is in the spar buoy mode.

Allums, S. L.↗
NASA NTRS1974

Data book for 12.5-inch diameter SRB thermal model water flotation test: 14.7 psia, series P020

Data acquired from the initial series of tests conducted to determine how thermal conditions affect SRB (Space Shuttle Solid Rocket Booster) flotation are presented. Acceleration, pressure, and temperature data recorded from initial water impact to final flotation position using a 12.5-inch diameter thermal model of the SRB at ambient pressure are included. The model was 136.9 inches long and weighed 117.3 lbm. The tests indicated the following differences from ambient temperature tests: (1) significant negative static pressures can occur during penetration; (2) maximum penetration is increased; and (3) final flotation is in the spar buoy mode.

Allums, S. L.↗
DOE OSTI2020

Modeling Water Electrolysis in Bipolar Membranes

Bipolar membranes (BPMs) have proven useful in numerous electrochemical energy conversion and storage applications, including fuel cells and electrolyzers. However, water dissociation in bipolar membrane electrolysis cells (BPMECs) is a complicated phenomenon that occurs via several different pathways. In this work, we develop a model based on the Poisson-Nernst-Planck system that includes a multistep water-dissociation mechanism to observe the fundamental processes that contribute to BPMEC performance. The model, which is validated to in-house experimental data, demonstrates that the junction potential is the most significant contributor to the total electrolysis voltage. We investigated the effects of water-dissociation catalysts and found that the optimal catalyst $p{K}_{a}$ depends on how the catalyst is integrated into the BPM (although values near 7 are typically best, in accordance with conventional wisdom). We also simulated the water content across the BPM and found that dry-out is not a significant issue when the membrane is in contact with liquid water on both sides. The species conservation approach taken here leads to a physical understanding of the system without using any fitting parameters.

25 ENERGY STORAGE↗
DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗