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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H 2 O) 2 + in vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electron self-exchange in aqueous Ru 2+ -Ru 3+ . We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Investigation of two and three parameter equations of state for cryogenic fluids

Two-phase flows are a common occurrence in cryogenic engines and an accurate evaluation of the heat-transfer coefficient in two-phase flow is of significant importance in their analysis and design. The thermodynamic equation of state plays a key role in calculating the heat transfer coefficient which is a function of thermodynamic and thermophysical properties. An investigation has been performed to study the performance of two- and three-parameter equations of state to calculate the compressibility factor of cryogenic fluids along the saturation loci. The two-parameter equations considered here are van der Waals and Redlich-Kwong equations of state. The three-parameter equation represented here is the generalized Benedict-Webb-Rubin (BWR) equation of Lee and Kesler. Results have been compared with the modified BWR equation of Bender and the extended BWR equations of Stewart. Seven cryogenic fluids have been tested; oxygen, hydrogen, helium, nitrogen, argon, neon, and air. The performance of the generalized BWR equation is poor for hydrogen and helium. The van der Waals equation is found to be inaccurate for air near the critical point. For helium, all three equations of state become inaccurate near the critical point.

Jenkins, Susan L.↗
DOE OSTI2021

Origins of Clustering of Metalate–Extractant Complexes in Liquid–Liquid Extraction

Effective and energy-efficient separation of precious and rare metals is very important for a variety of advanced technologies. Liquid-liquid extraction (LLE) is a relatively less energy intensive separation technique, widely used in separation of lanthanides, actinides, and platinum group metals (PGMs). In LLE, the distribution of an ion between an aqueous phase and an organic phase is determined by enthalpic (coordination interactions) and entropic (fluid reorganization) contributions. The molecular scale details of these contributions are not well understood. Preferential extraction of an ion from the aqueous phase is usually correlated with the resulting fluid organization in the organic phase, as the longer-range organization increases with metal loading. However, it is difficult to determine the extent to which organic phase fluid organization causes, or is caused by, metal loading. In this study, we demonstrate that two systems with the same metal loading may impart very different organic phase organizations and investigate the underlying molecular scale mechanism. Small-angle X-ray scattering shows that the structure of a quaternary ammonium extractant solution in toluene is affected differently by the extraction of two metalates (octahedral PtCl 6 2- and square-planar PtCl 6 2- ), although both are completely transferred into the organic phase. The aggregates formed by the metalate-extractant complexes (approximated as reverse micelles) exhibit a more long-range order (clustering) with PtCl 6 2- compared to that with PtCl 6 2- . Vibrational sum frequency generation spectroscopy and complementary atomistic molecular dynamics simulations on model Langmuir monolayers indicate that the two metalates affect the interfacial hydration structures differently. Furthermore, the interfacial hydration is correlated with water extraction into the organic phase. Overall, these results support a strong relationship between the organic phase organizational structure and the different local hydration present within the aggregates of metalate-extractant complexes, which is independent of metalate concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Heat transfer tests of the McDonnell-Douglas delta wing orbiter mated with -17A booster at Mach number 8

A wind tunnel test program to determine aerodynamic heat transfer distributions on the McDonnell-Douglas configurations is reported. The tests were conducted at the Arnold Engineering Development Center (AEDC) in Tunnel B of the von Karman Gas Dynamics Facility (VKF). Heat-transfer rates were determined by the phase-change paint technique on 0.011-scale Stycast models using Tempilaq as the surface temperature indicator. The nominal test conditions were; Mach 8, freestream unit Reynolds numbers of 0.8 x one million, 2.5 x one million, and 3.7 x one million, and angles of attack of -5 deg, 0 deg, +5deg. Model details, test conditions, phase-change paint photographs and reduced heat-transfer coefficients are presented.

Matthews, R. K.↗
NASA NTRS1972

Ascent heat transfer rate distribution on the North American Rockwell delta wing orbiter and the General Dynamics/Convair booster at a Mach number of 8 (mated)

A wind tunnel test program to determine aerodynamic interference heating on the North American Rockwell orbiter mated with the General Dynamics Convair booster is discussed. The tests were conducted at the Arnold Engineering Development Center (AEDC) in Tunnel B of the von Karman Gas Dynamics Facility (VKF). The test period was June 1971. Heat-transfer rates were determined by the phase-change paint technique on 0.013-scale Stycast models using Tempilaq as the surface temperature indicator. The nominal test conditions were: Mach 8, free-stream unit length Reynolds numbers of 1.25 x one million and 2.55 x one million angles of attack of -5, 0, +5 deg. Model details, test conditions, phase-change paint photographs and reduced heat-transfer coefficients are presented.

Matthews, R. K.↗
DOE OSTI2024

A Reactor Scale-Up Methodology from Lab-Scale to Pilot-Scale Operations: Numerical Modeling of THFA Dehydration to DHP in Packed-Bed Reactors

This manuscript discusses developing a model-based scale-up methodology for a successful technology transfer of gas-phase catalytic reactors from a lab-scale to a pilot-scale operation. The manuscript demonstrates the methodology for gas-phase dehydration of tetrahydrofurfuryl alcohol (THFA) to dihydropyran (DHP) process over commercial Al 2 O 3 catalysts. A two-dimensional reactor model was developed using COMSOL Multiphysics 6.1 software. The model solves heat and mass transport equations in bed-scale and particle scales simultaneously. This powerful feature enables accurate prediction of the heat and mass transfer limitations in pilot-scale reactors, if any exists. Further, the model uses isothermal lab-scale experimental data to derive and validate the reaction chemistry, flow fields and boundary conditions. The model was then scaled-up to project conversion, selectivity, yield and formation rate of DHP in a pilot-scale reactor. The results highlight the complex nature of chemistry, heat, and mass transfer effects in lab-scale and pilot-scale reactors. The model results inform the possible operational limitations of the pilot-scale reactor and design strategies to improve process efficiency. Although the scale-up approach is explained through the THFA dehydration process, the methodology is applicable to any catalytic packed-bed reactor models for a successful process scale-up.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Case Study of Using Flocad to Model a Ground Test Station Ln2 Heat Exchanger

This paper presents a case study of using FLOCAD to model the heat transfer and boiling flow behavior of a Liquid Nitrogen (LN2) ground station equipment heat exchanger. The unique aspect of this work is that is one of very few studies documenting the use of FLOCAD in the spacecraft thermal control community. The results of the simulations described herein were used to guide and plan the execution of thermal vacuum testing spacecraft hardware using a ground test heat exchanger such as the one modeled herein. The paper will review the theory of two-phase boiling flow and correlations used by SINDA/FLUINT as well as the terminology and nomenclature used within Thermal Desktop / FLOCAD regarding two-phase boiling flow heat transfer modeling and simulation. Results for using the ground station heat exchanger as a heat sink in a thermal vacuum test set up are shown in order to demonstrate the set-up and execution of a typical FLOCAD model. Results indicate that properly modeling of the two-phase behavior is critical in order to ascertain the time constant associated with the heat exchanger, as well as understanding the temperature distribution across the test equipment and prediction of required LN2 flowrates to be used during testing. The paper is meant to augment the FLOCAD user’s manual and serve as a tutorial for thermal engineers and analysts wishing to learn and apply FLOCAD to industrial problems.

Anderson, Kevin R.↗
NASA NTRS1992

Ignition and combustion characteristics of metallized propellants

During this reporting period, theoretical work on the secondary atomization process was continued and the experimental apparatus was improved. A one-dimensional model of a rocket combustor, incorporating multiple droplet size classes, slurry combustion, secondary atomization, radiation heat transfer, and two-phase slip between slurry droplets and the gas flow was derived and a computer code was written to implement this model. The STANJAN chemical equilibrium solver was coupled with this code to yield gas temperature, density, and composition as functions of axial location. Preliminary results indicate that the model is performing correctly, given current model assumptions. Radiation heat transfer in the combustion chamber is treated as an optically-thick participating media problem requiring a solution of the radiative transfer equation. A cylindrical P sub 1 approximation was employed to yield an analytical expression for chamber-wall heat flux at each axial location. The code exercised to determine the effects of secondary atomization intensity, defined as the number of secondary drops produced per initial drop, on chamber burnout distance and final Al2O3 agglomerate diameter. These results indicate that only weak secondary atomization is required to significantly reduce these two parameters. Stronger atomization intensities were found to yield decreasing marginal benefits. The experimental apparatus was improved to reduce building vibration effects on the optical system alignment. This was accomplished by mounting the burner and the transmitting/receiving optics on a single frame supported by vibration-isolation legs. Calibration and shakedown tests indicate that vibration problems were eliminated and that the system is performing correctly.

Mueller, D. C.↗
DOE OSTI2020

Vibronic exciton model for low bandgap donor–acceptor polymers

In this study, a vibronic exciton model is introduced to describe the excited state band structure and associated absorption spectra of low bandgap donor–acceptor conjugated polymers. The Hamiltonian is represented in a diabatic basis consisting of Frenkel-like donor and acceptor fragment excitations as well as charge-transfer (CT) excitations between neighboring fragments. States are coupled to each other through electron and hole transfer as well as Coulombically, through interacting fragment transition dipole moments. Local vibronic coupling involving the prominent aromatic-quinoidal vibrational mode, which is responsible for pronounced vibronic progressions in most conjugated oligomers and polymers, is also included. The DAD repeat unit is shown to behave like a J-aggregate trimer, driven by both the sizable in-phase electron and hole transfer integrals between donor and acceptor fragments as well as negative Coulomb coupling between donor and acceptor fragment excitations. The J-aggregate behavior is enhanced in the polymer limit through inter-repeat unit coupling, with the 0–0 vibronic peak significantly enhanced in the lowest-energy near-IR band. In addition, the radiative rate is enhanced by the number of coherently connected repeat units. The near-IR band is shown to possess roughly equal admixtures of CT and Frenkel-like excitations. Applications are made to the polymer PffBT4T-2DT, with the simulated absorption spectrum quantitatively capturing the salient features of the measured spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Advanced Multi-phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of the RSRM geometry.

Liaw, Paul↗
NASA NTRS2017

Building an Economical and Sustainable Lunar Infrastructure to Enable Lunar Science and Space Commerce

A new concept study was initiated to examine the framework needed to gradually develop an economical and sustainable lunar infrastructure using a public private partnerships approach. This approach would establish partnership agreements between NASA and industry teams to develop cis-lunar and surface capabilities for mutual benefit while sharing cost and risk in the development phase and then allowing for transfer of operation of these infrastructure services back to its industry owners in the execution phase. These infrastructure services may include but are not limited to the following: lunar cargo transportation, power stations, energy storage devices, communication relay satellites, local communication towers, and surface mobility operations.

Zuniga, Allison↗
DOE OSTI2020

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile

Electronically excited states characterized by intramolecular charge transfer play an essential role in many biological processes and optical devices. The ability to make quantitative ab initio predictions of the relative energetics involved is a challenging yet desirable goal, especially for large molecules in solution. In this work, we present a data set of 61 experimental measurements of absorption and emission processes, both in the gas phase and in solvents representing a broad range of polarities, which involve intramolecular charge transfer mediated by a nonzero, "twisted" dihedral angle between one or more donor and acceptor subunits. Among a variety of density functionals investigated within the framework of linear-response theory, the "optimally tuned" LRC-ωPBE functional, which utilizes a system-specific yet nonempirical procedure to specify the range-separation parameter, emerges as the preferred choice. For the entire set of excitation energies, involving changes in dipole moment ranging from 4 to >20 Debye, the mean signed and absolute errors are 0.02 and 0.18 eV, respectively (compared, e.g., to -0.30 and 0.30 for PBE0, 0.44 and 0.47 for LRC-ωPBEh, 0.83 and 0.83 for ωB97X-V). We analyze the performance of polarizable continuum solvation models available in Q-Chem that partition the solvent response into fast and slow time scales, and clear trends emerge when measurements corresponding to the four small 4-(dimethylamino)benzonitrile (DMABN)-like molecules and a charged species are excluded. We make the case that the large errors found only for small molecules in the gas phase and weak solvents cannot be expected to improve via the optimal tuning procedure, which enforces a condition that is exact only in the well-separated donor-acceptor limit, and present empirical evidence implicating the outsized importance for small donor-acceptor systems of relaxation effects that cannot be accounted for by the linear-response time-dependent density functional theory within the adiabatic approximation. Finally, we demonstrate the utility of the optimally tuned density functional approach by targeting the charge-transfer states of a large biomimetic model system for light-harvesting structures in Photosystem II.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bridging the Gap in Carbon Free Iron Making: How Hydrogen Affects the Reduction of Iron Ore between 900 and 1590 °C

Hydrogen-based reduction of iron ore for iron and steel production has emerged as a promising alternative to coal and natural gas. Unlike other hydrogen-based iron ore reduction studies, this research focuses on a wide temperature range across 900–1590 °C, encompassing reduction in solid, mixed, and liquid (slag) phases. For a 20 min exposure to hydrogen, the reduction degree increased monotonically from ∼35% at 900 °C to >90% at 1550 °C, except between 1100 °C and 1400 °C, where it stagnated ∼60%. This experimental work challenges the widely accepted notion that higher temperatures enhance the reduction process. Instead, it reveals an overlooked kinetic bottleneck, suggesting complex thermodynamic and mass transfer limitations influenced by phase transformations, diffusion barriers, and microstructural changes. Density functional theory-based molecular dynamics simulations indicate that oxygen diffusivity in BCC iron is 3.88 × 10 –5 cm 2 /s which is ∼5–10 times higher than that in FCC iron. This study reports that this stagnant reduction degree in the mixed solid–liquid phase is due to competition of multiple mechanisms, such as surface- and bulk-diffusion, pore collapse mechanisms, and crystallographic transitions.

08 HYDROGEN↗
NASA NTRS2015

Numerical Modeling of the Transient Chilldown Process of a Cryogenic Propellant Transfer Line

Before cryogenic fuel depots can be fully realized, efficient methods with which to chill down the spacecraft transfer line and receiver tank are required. This paper presents numerical modeling of the chilldown of a liquid hydrogen tank-to-tank propellant transfer line using the Generalized Fluid System Simulation Program (GFSSP). To compare with data from recently concluded turbulent LH2 chill down experiments, seven different cases were run across a range of inlet liquid temperatures and mass flow rates. Both trickle and pulse chill down methods were simulated. The GFSSP model qualitatively matches external skin mounted temperature readings, but large differences are shown between measured and predicted internal stream temperatures. Discrepancies are attributed to the simplified model correlation used to compute two-phase flow boiling heat transfer. Flow visualization from testing shows that the initial bottoming out of skin mounted sensors corresponds to annular flow, but that considerable time is required for the stream sensor to achieve steady state as the system moves through annular, churn, and bubbly flow. The GFSSP model does adequately well in tracking trends in the data but further work is needed to refine the two-phase flow modeling to better match observed test data.

Chilldown↗
NASA NTRSDate not supplied

Numerical Simulation of No-Vent Chill and Fill of a Large Liquid Hydrogen Tank

To enable the design of future in-space cryogenic propellant transfer vehicles, high accuracy models of the cryogenic propellant transfer process are desired. For in-space refueling applications, accurate simulations are desired of the propellant tank chilldown and no-vent fill (NVF) process in order to estimate the amount of propellant required, to determine the maximum sustainable flow rate to fill the tank, and to establish a timeline for the filling process. NVF is a complex process that involves numerous two-phase heat and mass transfer phenomena, such as boiling at the wall and evaporation and condensation at the liquid/vapor interface. In recent years, progress has been made in developing a numerical modeling technique using the Generalized Fluid System Simulation Program (GFSSP) that has been validated against several small-scale liquid nitrogen NVF tests. This paper presents GFSSP numerical model validation against three liquid hydrogen NVF tests on a large-scale propellant tank. Comparing the GFSSP model to the data for pressure, fill level, and wall temperature, the mean absolute percentage error is below 20% across the range of simulated conditions, indicating very good predictive agreement for this large-scale hydrogen NVF test series.

Alok Majumdar↗
NASA NTRSDate not supplied

Numerical Simulation of No-Vent Chill and Fill of a Large Liquid Hydrogen Tank

To enable the design of future in-space cryogenic propellant transfer vehicles, high accuracy models of the cryogenic propellant transfer process are desired. For in-space refueling applications, accurate simulations are desired of the propellant tank chilldown and no-vent fill (NVF) process in order to estimate the amount of propellant required, to determine the maximum sustainable flow rate to fill the tank, and to establish a timeline for the filling process. NVF is a complex process that involves numerous two-phase heat and mass transfer phenomena, such as boiling at the wall and evaporation and condensation at the liquid/vapor interface. In recent years, progress has been made in developing a numerical modeling technique using the Generalized Fluid System Simulation Program (GFSSP) that has been validated against several small-scale liquid nitrogen NVF tests. This paper presents GFSSP numerical model validation against three liquid hydrogen NVF tests on a large-scale propellant tank. Comparing the GFSSP model to the data for pressure, fill level, and wall temperature, the mean absolute percentage error is below 20% across the range of simulated conditions, indicating very good predictive agreement for this large-scale hydrogen NVF test series.

Alok Majumdar↗
DOE OSTI2021

Performance of a Hybrid HVAC-Integrated Thermal Storage Device

Thermal equipment in buildings is a primary contributor to peak loads on the electrical grid. Thermal energy storage is a cost-effective strategy to decouple electric use from thermal loads, thus reducing grid peak costs for building owners. One method for storing thermal energy in a building is to integrate a phase change material (PCM) directly into the heating, ventilation, and air conditioning system. These systems often require additional glycol loops, pumps, valves, and heat exchangers to couple the storage to the cooling system and building space, which increases the complexity and cost. This work will discuss an alternate approach where the storage is added directly into the heat pump evaporator. A detailed two-dimensional finite difference heat transfer model of a PCM-refrigerant-glycol heat exchanger was developed to simulate the performance of this component. The fluid stream was discretized along the flow direction to capture changes in the fluid properties and local heat transfer rates, and the phase change material was discretized in both the x and y directions to capture the movement of the melt front. The model was used to understand the impact of different material and geometric properties on the charge and discharge characteristics of the device. Finally, a Ragone framework analogous to that used for electrochemical batteries was used to maximize the energy density and round-trip efficiency of the device while supplying loads appropriate for space cooling in buildings.

buildings↗