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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 1,351 records · Page 75

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NASA NTRS1984

Overview of NASA Lewis Research Center free-piston Stirling engine activities

A generic free-piston Stirling technology project is being conducted to develop technologies generic to both space power and terrestrial heat pump applications in a cooperative, cost-shared effort. The generic technology effort includes extensive parametric testing of a 1 kW free-piston Stirling engine (RE-1000), development of a free-piston Stirling performance computer code, design and fabrication under contract of a hydraulic output modification for RE-1000 engine tests, and a 1000-hour endurance test, under contract, of a 3 kWe free-piston Stirling/alternator engine. A newly initiated space power technology feasibility demonstration effort addresses the capability of scaling a free-piston Stirling/alternator system to about 25 kWe; developing thermodynamic cycle efficiency or equal to 70 percent of Carnot at temperature ratios in the order of 1.5 to 2.0; achieving a power conversion unit specific weight of 6 kg/kWe; operating with noncontacting gas bearings; and dynamically balancing the system. Planned engine and component design and test efforts are described.

Slaby, J. G.↗

NASA NTRS2023

Assessment of the Fluid Dynamics Boundary Condition in Ablating or Blowing Flows

Improved models of ablative thermal protection systems have enabled the treatment of materials and fluid behavior in a coupled manner. This paper reports a new approach to modeling the interface between fluid and material, with attention to the conservation of species mass flux and energy on the fluid side of the interface. The general equation is presented and is shown to recover the traditional uncoupled fluid/materials response interface. Including the chemical reaction terms on the CFD side of the interface makes the heat flux exchange independent of the thermodynamic reference state and, therefore, a measurable quantity. Doing so allows the material response solver to take as input the surface heat flux rather than a film coefficient. Removing the film coefficient approximation enables more direct solution of vehicle thermal response but requires consistency in the wall state. The mixing of the shock layer and pyrolysis gas is then computed with finite rate chemistry within the fluid solver. The boundary conditions described have been implemented in the DPLR v4.05.1 code. Char removal is captured using finite rate chemistry in DPLR’s gas surface interaction module. Aspects of coupling these solutions to material response are discussed.

Ablation↗

NASA NTRS2023

Assessment of the Fluid Dynamics Boundary Condition in Ablating or Blowing Flows

Ablation↗

DOE OSTI2023

PBE-GGA predicts the B8↔B2 phase boundary of FeO at Earth’s core conditions

FeO is a crucial component of the Earth’s core, and its thermodynamic properties are essential to developing more accurate core models. It is also a notorious correlated insulator in the NaCl-type (B1) phase at ambient conditions. It undergoes two polymorphic transitions at 300 K before it becomes metallic in the NiAs-type (B8) structure at ~100 GPa. Although its phase diagram is not fully mapped, it is well established that the B8 phase transforms to the CsCl-type (B2) phase at core pressures and temperatures. Here, we report a successful ab initio calculation of the B8↔B2 phase boundary in FeO at Earth’s core pressures. We show that fully anharmonic free energies computed with the Perdew–Burke–Ernzerhof-generalized gradient approximation coupled with thermal electronic excitations reproduce the experimental phase boundary within uncertainties at P > 255 GPa, including the largely negative Clapeyron slope of –52 MPa/K. This study validates the applicability of a standard density functional theory functional to FeO under Earth’s core conditions and demonstrates the theoretical framework that enables complex predictive studies of this region.

58 GEOSCIENCES↗

DOE OSTI2025

Micropolar Elastoplasticity Using a Fast Fourier Transform‐Based Solver

ABSTRACT This work presents a micromechanical spectral formulation for obtaining the full‐field and homogenized response of elastoplastic micropolar composites. A closed‐form radial‐return mapping is derived from thermodynamics‐based micropolar elastoplastic constitutive equations to determine the increment of plastic strain necessary to return the generalized stress state to the yield surface, and the algorithm implementation is verified using the method of numerically manufactured solutions. Then, size‐dependent material response and micro‐plasticity are shown as features that may be efficiently simulated in this micropolar elastoplastic framework. The computational efficiency of the formulation enables the generation of large datasets in reasonable computing times.

42 ENGINEERING↗

DOE OSTI2022

Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model

We report molecular assembly processes are generally driven by thermodynamic properties in solutions. Atomistic modeling can be very helpful in designing and understanding complex systems, except that bulk solvent is very inefficient to treat explicitly as discrete molecules. The SLIC/CDC multiscale model combines continuum solvent electrostatics based on the solvent layer interface condition (SLIC) with statistical thermodynamic models for hydrogen bonding and nonpolar modes: cavity formation, dispersion interactions, combinatorial mixing (CDC). The SLIC/CDC model predicts Gibbs energies of solvation for a database of 500 solutes in water with average accuracy better than 1 kcal/mol both for experimental measurements and for explicit-solvent molecular dynamics simulations. The separate SLIC/CDC energy mode values agree quantitatively with those computed from explicit-solvent molecular dynamics. The SLIC/SASA multiscale model combines the SLIC continuum electrostatic model with the solvent accessible surface area (SASA) nonpolar energy mode. The SLIC/SASA model predicts Gibbs energies of solvation with better than 1.4 kcal/mol average accuracy in aqueous systems and better than 1.6 kcal/mol average accuracy in ionic liquids. Both models predict solvation entropies, and are the first implicit-solvation models capable of predicting solvation heat capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Techno-Economic Analysis of CSP Incorporating sCO2 Brayton Power Cycles: Trade-Off Between Cost and Performance

Concentrating solar power (CSP) plants, thanks to the implementation of cost-competitive thermal energy storage, represent a dispatchable zero-emission alternative to traditional fossil fuel power plants. Next generation solar towers are expected to adopt high temperature receivers (>700 degrees C) coupled to sCO2-based power blocks, which optimal design is generally pushed towards the maximum cycle efficiency, often neglecting the economic impact with the justification that the main share of the capital cost is represented by the heliostat field. As result, the scientific literature lacks in comprehensive studies on techno-economic evaluation of CSP+sCO2 power plants addressing the important correlation that exists between system cost and performances. This work provides a preliminary techno-economic analysis of a solar power tower comparing four different cycle configurations for the sCO2 power block. Results have been reported on a Pareto front, highlighting the tradeoff between the plant investment cost and the solar-to-electricity plant efficiency. The trends of the optimization variables and cycle results have been reported to give useful insights about proper assumptions for the sCO2 power block design. The recompressed cycle with intercooling resulted as the most promising configuration and it has been further analyzed through a comparison of different solutions on the Pareto front. The cost breakdown of the sCO2 power block has been reported to highlight which components have the greatest impact on the overall plant cost and how they vary along the optimal solutions front. Eventually, the optimization has been repeated introducing a correlation to compute the turbomachinery isentropic efficiencies, to investigate their effect on the techno- economic analysis.

concentrated solar power↗

DOE OSTI2021

Parahydrogen–Orthohydrogen Conversion on Catalyst-Loaded Scrim for Vapor-Cooled Shielding of Cryogenic Storage Vessels

Not provided.

Engineering↗

NASA NTRS1987

Real gas properties and Space Shuttle Main Engine fuel turbine performance prediction

The H2/H2O mixture thermodynamic and transport properties variations for the Space Shuttle Main Engine (SSME) fuel turbine over a range of temperatures and pressures are examined. The variation of molecular viscosity, specific heat at constant pressure, and Prandtl number for the hydrogen/steam mixture are fitted using polynominal relationships for future turbine performance use. The mixture property variations are calculated using GASP and WASP computer programs. The air equivalent performance of the SSME fuel turbine is computed.

Harloff, G. J.↗

NASA NTRS1999

Trace Chemistry

The goals of the trace chemistry group were to identify the processes relevant to aerosol and aerosol precursor formation occurring within aircraft gas turbine engines; that is, within the combustor, turbine, and nozzle. The topics of discussion focused on whether the chemistry of aerosol formation is homogeneous or heterogeneous; what species are important for aerosol and aerosol precursor formation; what modeling/theoretical activities to pursue; what experiments to carry out that both support modeling activities and elucidate fundamental processes; and the role of particulates in aerosol and aerosol precursor formation. The consensus of the group was that attention should be focused on SO2, SO3, and aerosols. Of immediate concern is the measurement of the concentration of the species SO3, SO2, H2SO4 OH, HO2, H2O2, O, NO, NO2, HONO, HNO3, CO, and CO2 and particulates in various engines, both those currently in use and those in development. The recommendation was that concentration measurements should be made at both the combustor exit and the engine exit. At each location the above species were classified into one of four categories of decreasing importance, Priority I through IV, as follows: Combustor exit: Priority I species - SO3:SO2 ratio, SO3, SO2, and particulates; Priority II species: OH and O; Priority III species - NO and NO2; and Priority IV species - CO and CO2. For the Engine exit: Priority I species - SO3:SO2 ratio, SO3, SO2,H2SO4, and particulates; Priority II species: OH,HO2, H2O2, and O; Priority III species - NO, NO2, HONO, and HNO3; and Priority IV species - CO and CO2. Table I summarizes the anticipated concentration range of each of these species. For particulate matter, the quantities of interest are the number density, size distribution, and composition. In order to provide data for validating multidimensional reacting flow models, it would be desirable to make 2-D, time-resolved measurements of the concentrations of the above species and, in addition, of the pressure, temperature, and velocity. A near term goal of the experimental program should be to confirm the nonlinear effects of sulfur speciation, and if present, to provide an explanation for them. It is also desirable to examine if the particulate matter retains any sulfur. The recommendation is to examine the effects on SOx production of variations in fuel-bound sulfur and aromatic content (which may affect the amount of particulates formed). These experiments should help us to understand if there is a coupling between particulate formation and SO, concentration. Similarly, any coupling with NOx can be examined either by introducing NOx into the combustion air or by using fuel-bound nitrogen. Also of immediate urgency is the need to establish and validate a detailed mechanism for sulfur oxidation/aerosol formation, whose chemistry is concluded to be homogeneous, because there is not enough surface area for heterogeneous effects. It is envisaged that this work will involve both experimental and theoretical programs. The experimental work will require, in addition to the measurements described above, fundamental studies in devices such as flow reactors and shock tubes. Complementing this effort should be modeling and theoretical activities. One impediment to the successful modeling of sulfur oxidation is the lack of reliable data for thermodynamic and transport properties for several species, such as aqueous nitric acid, sulfur oxides, and sulfuric acid. Quantum mechanical calculations are recommended as a convenient means of deriving values for these properties. Such calculations would also help establish rate constants for several important reactions for which experimental measurements are inherently fraught with uncertainty. Efforts to implement sufficiently detailed chemistry into computational fluid dynamic codes should be continued. Zero- and one-dimensional flow models are also useful vehicles for elucidating the minimal set of species and reactions that must be included in two- and three-dimensional modeling studies.

Radhakrishnan, Krishnan↗

NASA NTRS1960

Comparison of Theoretical and Experimental Values for the Effective Heat of Ablation of Ammonium Chloride

Thermodynamic properties of ammonium chloride have been obtained and applied to a theoretical analysis of the shielding mechanism which reduces the rate of heat transfer to a body when ablation takes place at the surface. The analysis has considered the mechanism as one in which the material sublimes directly from the solid to the vapor phase. The results of the computation are compared with the experimental results obtained from the Langley 700-kilowatt arc jet.

Welker, Jean E.↗

NASA NTRS2006

Simulations of Sea-Ice Dynamics Using the Material-Point Method

In recent years, the availability of large volumes of recorded ice motion derived from high-resolution SAR data has provided an amazingly detailed look at the deformation of the ice cover. The deformation is dominated by the appearance of linear kinematic features that have been associated with the presence of leads. These remarkable data put us in a position to begin detailed evaluation of current coupled mechanical and thermodynamic models of sea ice. This presentation will describe the material point method (MPM) for solving these model equations. MPM is a numerical method for continuum mechanics that combines the best aspects of Lagrangian and Eulerian discretizations. The material points provide a Lagrangian description of the ice that models convection naturally. Thus, properties such as ice thickness and compactness are computed in a Lagrangian frame and do not suffer from errors associated with Eulerian advection schemes, such as artificial diffusion, dispersion, or oscillations near discontinuities. This desirable property is illustrated by solving transport of ice in uniform, rotational and convergent velocity fields. Moreover, the ice geometry is represented by unconnected material points rather than a grid. This representation facilitates modeling the large deformations observed in the Arctic, as well as localized deformation along leads, and admits a sharp representation of the ice edge. MPM also easily allows the use of any ice constitutive model. The versatility of MPM is demonstrated by using two constitutive models for simulations of wind-driven ice. The first model is a standard viscous-plastic model with two thickness categories. The MPM solution to the viscous-plastic model agrees with previously published results using finite elements. The second model is a new elastic-decohesive model that explicitly represents leads. The model includes a mechanism to initiate leads, and to predict their orientation and width. The elastic-decohesion model can provide similar overall deformation as the viscous-plastic model; however, explicit regions of opening and shear are predicted. Furthermore, the efficiency of MPM with the elastic-decohesive model is competitive with the current best methods for sea ice dynamics. Simulations will also be presented for an area of the Beaufort Sea, where predictions can be validated against satellite observations of the Arctic.

Sulsky, D.↗

NASA NTRSDate not supplied

Validation of a Two-Phase CFD Model for Autogenous Pressurization and Expulsion

This paper presents a two-phase computational fluid dynamics (CFD) model for simulating autogenous pressurization and expulsion in a cryogenic liquid hydrogen storage tank, utilizing a volume-of-fluid (VOF) approach combined with the kinetics-based Schrage equation to accurately capture the phase boundary and interfacial heat, mass, and momentum transfer between liquid and vapor phases. The model is validated against experimental data from NASA's K-site tank facility, specifically experimental case 225, which involved pressurization and controlled expulsion of liquid hydrogen. Various turbulence models are evaluated to assess their influence on model accuracy. The CFD simulations successfully replicate key thermodynamic behaviors observed during the experiments, including pressure evolution, temperature profiles, and phase-change dynamics at the vapor-liquid interface. The predicted tank pressures, temperatures, and pressurant requirements agree with experimental data, with pressurant mass predictions within 16\% of observed values. This study highlights the importance of selecting appropriate turbulence models to accurately simulate complex flow and heat transfer phenomena during tank pressurization and expulsion. By enhancing the accuracy and reliability of CFD models for liquid hydrogen under cryogenic conditions, this research contributes to developing efficient cryogenic propellant management strategies for future space missions.

Computational Fluid Dynamics↗

NASA NTRSDate not supplied

Validation of a Two-Phase CFD Model for Autogenous Pressurization and Expulsion

This paper presents a two-phase computational fluid dynamics (CFD) model for simulating autogenous pressurization and expulsion in a cryogenic liquid hydrogen storage tank, utilizing a volume-of-fluid (VOF) approach combined with the kinetics-based Schrage equation to accurately capture the phase boundary and interfacial heat, mass, and momentum transfer between vapor and liquid phases. The model is validated against experimental data from NASA's K-site tank facility, specifically experimental case 225, which involved autogenous pressurization and controlled expulsion of liquid hydrogen. Various turbulence models are evaluated to assess their influence on model accuracy. The CFD simulations successfully replicate key thermodynamic behaviors observed during the experiments, including pressure evolution, temperature profiles, and phase-change dynamics at the vapor-liquid interface. The predicted tank pressures and temperatures agree well with experimental data, whereas the pressurant mass predictions are within 16% of observed values. This study emphasizes the importance of selecting appropriate turbulence models to accurately simulate the complex flow and heat transfer phenomena during tank autogenous pressurization and expulsion. By improving the accuracy and reliability of CFD models for these processes, this research contributes to developing efficient cryogenic propellant management strategies for future space missions.

Computational Fluid Dynamics↗

DOE OSTI2025

Collisional Excitation of HCN by CO to Refine the Modeling of Cometary Comae

Here, we present the first dataset of collisional (de)-excitation rate coefficients of HCN induced by CO, one of the main perturbing gases in cometary atmospheres. The dataset spans the temperature range of 5–50 K. It includes both state-to-state rate coefficients involving the lowest ten and nine rotational levels of HCN and CO, respectively, and the so-called “thermalized” rate coefficients over the rotational population of CO at each kinetic temperature. The derivation of these coefficients exploited the good performance of the statistical adiabatic channel model (SACM) on top of an accurate interaction potential computed at the CCSD(T)-F12b/CBS level of theory. The reliability of the SACM approach was validated by comparison with full quantum calculations restricted at the lowest total angular momentum of the system. These results provide essential input to accurately model the distribution among the rotational energy levels and the abundance of HCN in cometary atmospheres, accounting for deviations from local thermodynamic equilibrium that typically occurs in such environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Collisional excitation of C2H− by H2: New interaction potential and scattering calculations

Interstellar anions play an important role in astrochemistry as being tracers of the physical and chemical conditions in cold molecular clouds and circumstellar gas. The local thermodynamic equilibrium is generally not fulfilled in media where anions are detected and radiative and collisional data are required to model the observed lines. The C2H− anion has not yet been detected in the interstellar medium; however, collisional data could be used for non-LTE models that would help in identifying the most intense lines. For this purpose, we have computed the first 4D potential energy surface (PES) of the C2H−–H2 complex using an explicitly correlated coupled-cluster approach. The PES is characterized by a single deep minimum with a well-depth of 924.96 cm−1. From this interaction potential, we derived excitation cross sections and rate coefficients of C2H− induced by collisions with para- and ortho-H2. The results obtained for collisions with para-H2 are compared to previous calculations performed using a 2D-PES obtained from an average over H2 rotations.

Chemistry↗

DOE OSTI2025

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation properties. These properties profoundly influence reaction kinetics and are often attributed to the formation of molecular clusters within SCFs. To study the effect of supercritical solvent on chemical reactivity and dynamics of reactions, one needs to understand the dynamics of clusters in supercritical fluid. Extensive experiments on the photodissociation and recombination of iodine in supercritical fluids served as a model system for understanding these effects. Experimental studies have been complemented by theoretical and computational investigations, which mostly employ Monte Carlo or empirical molecular dynamics simulations. However, computational studies using non-reactive force fields and ab initio approaches present challenges in capturing reactive processes at larger scales within supercritical fluids. Here, in this work, we developed the ReaxFF parameters by training against quantum mechanics data. ReaxFF reactive force field based molecular dynamics simulations were performed, studying the dynamics of a xenon solvent and cage effect at different thermodynamic conditions for the iodine recombination reaction. We show that the conditions near the critical point are the optimal conditions to study the cage effect. We show that the average lifetime of xenon clusters ranging between 5 and 11 ps is comparable to iodine geminate recombination. Our simulation results of iodine recombination in xenon solvent demonstrate the higher probability of iodine molecule formation in the presence of xenon clusters. Finally, we show that the supercritical condition exhibits the highest recombination rate for iodine atoms.

Cage effect↗

DOE OSTI2021

Inelastic rate coefficients for collisions of C 4 H - with H 2

Carbon-chain anions were recently detected in the interstellar medium. These very reactive species are used as tracers of the physical and chemical conditions in a variety of astrophysical environments. However, the local thermodynamic equilibrium conditions are generally not fulfilled in these environments. Therefore, collisional as well as radiative rates are needed to accurately model the observed emission lines. We determine in this work the state-to-state rate coefficients of C 4 H- in collision with both ortho- and para-H 2 . A new ab initio 4D potential energy surface was computed using explicitly correlated coupled-cluster procedures. This surface was then employed to determine rotational excitation and de-excitation cross-sections and rate coefficients for the first 21 rotational levels (up to rotational level j 1 = 20) using the close-coupling method, while the coupled-state approximation was used to extend the calculations up to j 1 = 30. State-to-state rate coefficients were obtained for the temperature range 2–100K. The differences between the ortho- and para-H 2 rate coefficients are found to be small.

79 ASTRONOMY AND ASTROPHYSICS↗