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Results for “predictive thermodynamics”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Increasing Compressed Gas Energy Storage Density Using CO2–N2 Gas Mixture

This paper demonstrates a new method by which the energy storage density of compressed air systems is increased by 56.8% by changing the composition of the compressed gas to include a condensable component. A higher storage density of 7.33 MJ/m3 is possible using a mixture of 88% CO2 and 12% N2 compared to 4.67 MJ/m3 using pure N2. This ratio of gases representing an optimum mixture was determined through computer simulations that considered a variety of different proportions from pure CO2 to pure N2. The computer simulations are based on a thermodynamic equilibrium model that predicts the mixture composition as a function of volume and pressure under progressive compression to ultimately identify the optimal mixture composition (88% CO2 + 12% N2). The model and simulations predict that the optimal gas mixture attains a higher energy storage density than using either of the pure gases.

25 ENERGY STORAGE↗
NASA NTRS1973

A model of a Martian Great dust storm.

The great Martian 1971 dust storm is described using Carrier's (1971) model of a terrestrial hurricane with a somewhat modified thermodynamic drive. The model predicts the course of development and the time elapsing in three different phases: growth, maturity, decay. All the predictions correspond reasonably well to the observed phenomena. Explanations are offered for the rarity of the storms and the time of year and location at which they most commonly commence.

Gierasch, P. J.↗
NASA NTRS1982

Solar array Shuttle flight experiment - Hardware development and testing

This paper reports on the fabrication and ground testing of (a) a large area, light-weight, flexible substrate developmental solar array wing that has been built for NASA-MSFC and of (b) the supporting structure and data acquisition system (DAS) which, with the wing, will be flown in the Shuttle as an experiment in 1984. The experiment will verify the dynamics, thermodynamic, and electrical performance predictions of the array wing and will demonstrate the structural capability of the array wing for Orbiter launch and re-entry environments. The experiment hardware verification program was designed to minimize costs and risk of experiment performance degradation while maintaining Shuttle and crew safety. The previous full-scale wing hardware tests included an extension mast water table test and wing testing for random vibration, thermal vacuum, and acoustic environments. The results of these tests were used to define wing design modifications and to scope the test program for the experiment hardware.

Elms, R. V.↗
NASA NTRS1984

High accuracy heat capacity measurements through the lambda transition of helium with very high temperature resolution

A measurement of the heat capacity singularity of helium at the lambda transition was performed with the aim of improving tests of the Renormalization Group (RG) predictions for the static thermodynamic behavior near the singularity. The goal was to approach as closely as possible to the lambda-point while making heat capacity measurements of high accuracy. To do this, a new temperature sensor capable of unprecedented resolution near the lambda-point, and two thermal control systems were used. A short description of the theoretical background and motivation is given. The initial apparatus and results are also described.

Fairbanks, W. M.↗
NASA NTRS1991

Autogenous pressurization of cryogenic vessels using submerged vapor injection

Experimental results are reported for submerged injection pressurization and expulsion tests of a 4.89 cu m liquid hydrogen tank. The pressurant injector was positioned near the bottom of the test vessel to simulate liquid engulfment of the pressurant gas inlet; a condition that may occur in low-gravity conditions. Results indicate a substantial reduction in pressurization efficiency, with pressurant gas requirements approximately five times greater than ideal amounts. Consequently, submerged vapor injection should be avoided as a low-gravity autogenous pressurization method whenever possible. The work presented herein validates that pressurent requirements are accurately predicted by a homogeneous thermodynamic model when the submerged injection technique is employed.

Stochl, Robert J.↗
NASA NTRS1991

Autogenous pressurization of cryogenic vessels using submerged vapor injection

Experimental results are reported for submerged injection pressurization and expulsion tests of a 4.89 cu m liquid hydrogen tank. The pressurant injector was positioned near the bottom of the test vessel to simulate liquid engulfment of the pressurant gas inlet, a condition that may occur in low-gravity conditions. Results indicate a substantial reduction in pressurization efficiency with pressurant gas requirements approximately five times greater than ideal amounts. Consequently, submerged vapor injection should be avoided as a low-gravity autogenous pressurization method whenever possible. The work presented herein validates that pressurant requirements are accurately predicted by a homogeneous thermodynamic model when the submerged injection technique is employed.

Stochl, Robert J.↗
DOE OSTI2022

Octane Requirements of Lean Mixed-Mode Combustion in a Direct-Injection Spark-Ignition Engine

Here, this study investigates the octane requirements of a hybrid flame propagation and controlled autoignition mode referred to as mixed-mode combustion (MMC), which allows for strong control over combustion parameters via a spark-initiated deflagration phase. Due to the throughput limitations associated with both experiments and 3-D computational fluid dynamics calculations, a hybrid 0-D and 1-D modeling methodology was developed, supported by experimental validation data. This modeling approach relied on 1-D, two-zone engine simulations to predict bulk in-cylinder thermodynamic conditions over a range of engine speeds, compression ratios, intake pressures, trapped residual levels, fueling rates, and spark timings. Those predictions were then transferred to a 0-D chemical kinetic model, which was used to evaluate the autoignition behavior of fuels when subjected to temperature–pressure trajectories of interest. Finally, the predicted autoignition phasings were screened relative to the progress of the modeled deflagration-based combustion in order to determine if an operating condition was feasible or infeasible due to knock or stability limits. The combined modeling and experimental results reveal that MMC has an octane requirement similar to modern stoichiometric spark-ignition engines in that fuels with high research octane number (RON) and high octane sensitivity (S) enable higher loads. Experimental trends with varying RON and S were well predicted by the model for 1000 and 1400 rpm, confirming its utility in identifying the compatibility of a fuel’s autoignition behavior with an engine configuration and operating strategy. However, the model was not effective in predicting (nor designed to predict) operability limits due to cycle-to-cycle variations, which experimentally inhibited operation of some fuels at 2000 rpm. Putting the operable limits and efficiency from MMC in the context of a state-of-the-art engine, the MMC showed superior efficiencies over the range investigated, demonstrating the potential to further improve fuel economy.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients

Simulations of isothermal homogeneous nucleation from deeply undercooled amorphous melts exhibit systematic variations in nucleation behavior depending upon the strength of an imposed composition gradient. Data from molecular dynamics (MD) simulations in a model Ni/Al system permit quantification of the nucleation rate of the NiAl-B2 intermetallic phase and indicate that nucleation proceeds in a polymorphous mode. The nucleation rate decreases with increasing gradient, and nucleation is completely suppressed above a critical gradient. Based on an argument of crystal nucleus stability, a simple estimate provides good prediction of the critical gradient. Here, a modified classical nucleation model parameterized with thermodynamic and kinetic quantities calculated independently predicts the nucleation rates and their variation with the imposed gradient, matching the MD results very well.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ab initio studies on structural and thermodynamic properties of magnetic Fe

The present work systematically investigates the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe, i.e., FCC, BCC, and HCP, with the ab initio approach, considering various magnetic configurations. In general, the calculated energy vs. volume curves and phonon spectra agree well with previous calculations and the experimental data. In addition, their thermodynamic properties are estimated by the quasiharmonic approximation (QHA). Specifically, a superposition approach based on the latest Zentropy theory was utilized to predict magnetic transition temperatures and thermodynamic properties of pure Fe. With the ensemble of the partition function considering the multiplicity of each magnetic microstate, the current work successfully reproduced the Curie/Néel temperature and the Schottky anomaly of heat capacity in FCC, BCC, and HCP Fe purely based on the ab initio input, which exhibits good agreement with the experimental data and CALPHAD modeling.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Structure of Soot Growth Region of Laminar Premixed Methane/Oxygen Flames

The structure of the soot growth region of laminar premixed methane/oxygen flames (fuel-equivalence ratios of 1.60 - 2.77) was studied both experimentally and computationally. Measurements were carried out in flames stabilized on a flat flame burner operated at standard temperature and pressure, and included velocities by laser velocimetry, soot volume fractions by laser extinction, soot temperatures by multiline emission, gas temperatures (where soot was absent) by corrected fine-wire thermocouples, major gas species concentrations by sampling and gas chromatography, and hydrogen atom concentrations by the Li/LiOH technique in conjunction with atomic absorption to find the proportion of free lithium in the flames. The measured concentrations of major gas species were in reasonably good agreement with predictions based on the detailed mechanisms of Leung and Lindstedt, and Frenklach and coworkers. The measurements also confirmed predictions of both these mechanisms that H-atom concentrations are in local thermodynamic equilibrium throughout the soot growth region even through the concentrations of major gas species are not. Thus, present findings support recent evaluations of the hydrogen-abstraction/carbon-addition (HACA) soot growth mechanism in similar flames, where the approximation that H-atom concentrations were in local thermodynamic equilibrium was adopted, based on predictions using the two mechanisms, due to the absence of direct H-atom concentration measurements.

Xu, F.↗
NASA NTRS2001

Structure of the Soot Growth Region of Laminar Premixed Methane/Oxygen Flames

The structure of the soot growth region of laminar premixed methane/oxygen flames (fuel-equivalence ratios of 1.60-2.77) was studied both experimentally and computationally. Measurements were carried out in flames stabilized on a flat flame burner operated at standard temperature and pressure, and included velocities by laser velocimetry, soot volume fractions by laser extinction, soot temperatures by multiline emission, gas temperatures (where soot was absent) by corrected fine-wire thermocouples, major gas species concentrations by sampling and gas chromatography, and hydrogen atom concentrations by the Li/LiOH technique in conjunction with atomic absorption to find the proportion of free lithium in the flames. The measured concentrations of major gas species were in reasonably good agreement with predictions based on the detailed mechanisms of Leung and Lindstedt, and Frenklach and coworkers. The measurements also confirmed predictions of both these mechanisms that H-atom concentrations are in local thermodynamic equilibrium throughout the soot growth region even through the concentrations of major gas species are not. Thus, present findings support recent evaluations of the hydrogen-abstraction/carbon-addition (HACA) soot growth mechanism in similar flames, where the approximation that H-atom concentrations were in local thermodynamic equilibrium was adopted, based on predictions using the two mechanisms, due to the absence of direct H-atom concentration measurements.

Xu, F.↗
NASA NTRS2000

Structure of the Soot Growth Region of Laminar Premixed Methane/Oxygen Flames

The structure of the soot growth region of laminar premixed methane/oxygen flames (fuel-equivalence ratios of 1.60-2.77) was studied both experimentally and computationally. Measurements were carried out in flames stabilized on a flat flame burner operated at standard temperature and pressure, and included velocities by laser velocimetry, soot volume fractions by laser extinction, soot temperatures by multiline emission, gas temperatures (where soot was absent) by corrected fine-wire thermocouples, major gas species concentrations by sampling and gas chromatography, and hydrogen atom concentrations by the Li/LiOH technique in conjunction with atomic absorption to find the proportion of free lithium in the flames. The measured concentrations of major gas species were in reasonably good agreement with predictions based on the detailed mechanisms of Leung and Lindstedt, and Frenklach and coworkers. The measurements also confirmed predictions of both these mechanisms that H-atom concentrations are in local thermodynamic equilibrium throughout the soot growth region even through the concentrations of major gas species are not. Thus, present findings support recent evaluations of the hydrogen-abstraction/carbon-addition (HACA) soot growth mechanism in similar flames, where the approximation that H-atom concentrations were in local thermodynamic equilibrium was adopted, based on predictions using the two mechanisms, due to the absence of direct H-atom concentration measurements.

Xu, F.↗
DOE OSTI2022

Elucidation of the physical factors that control activated transport of penetrants in chemically complex glass-forming liquids

Understanding the activated transport of penetrant or tracer atoms and molecules in condensed phases is a challenging problem in chemistry, materials science, physics, and biophysics. Many angstrom- and nanometer-scale features enter due to the highly variable shape, size, interaction, and conformational flexibility of the penetrant and matrix species, leading to a dramatic diversity of penetrant dynamics. Based on a minimalist model of a spherical penetrant in equilibrated dense matrices of hard spheres, a recent microscopic theory that relates hopping transport to local structure has predicted a novel correlation between penetrant diffusivity and the matrix thermodynamic dimensionless compressibility, S 0 ( T ) (which also quantifies the amplitude of long wavelength density fluctuations), as a consequence of a fundamental statistical mechanical relationship between structure and thermodynamics. Moreover, the penetrant activation barrier is predicted to have a factorized/multiplicative form, scaling as the product of an inverse power law of S 0 ( T ) and a linear/logarithmic function of the penetrant-to-matrix size ratio. This implies an enormous reduction in chemical complexity that is verified based solely on experimental data for diverse classes of chemically complex penetrants dissolved in molecular and polymeric liquids over a wide range of temperatures down to the kinetic glass transition. The predicted corollary that the penetrant diffusion constant decreases exponentially with inverse temperature raised to an exponent determined solely by how S 0 ( T ) decreases with cooling is also verified experimentally. Our findings are relevant to fundamental questions in glassy dynamics, self-averaging of angstrom-scale chemical features, and applications such as membrane separations, barrier coatings, drug delivery, and self-healing.

Science & Technology - Other Topics↗
NASA NTRS1985

Theoretical studies of the ignition and combustion of silane-hydrogen-air mixtures

A chemical kinetic mechanism is proposed for the combustion of silane-hydrogen-oxygen-nitrogen mixtures in the initial temperature range from 800K to 1250K and pressure range from 0.5 to 1.35 atm. The mechanism yields results which are in agreement with published ignition delay times obtained from shock tube experiments. Comparisons between the results obtained using the proposed mechanism and that of an alternative mechanism reveal that the former predicts appreciably shorter ignition delay times, but a flame blowout envelope which is shifted so as to decrease the stable flame region. Over much of the thermodynamic range examined, the mechanism predicts long reaction times. A three step global mechanism is proposed which closely models the ignition phase of SiH4 - H2 - air combustion; however, the reaction phase is less well reproduced by the global model. The necessity for additional experimental data to further assess the proposed models is stressed.

Chinitz, W.↗
NASA NTRSDate not supplied

Degradation of Silica and Sapphire Windows at Elevated Temperatures

Silica and sapphire are very stable oxide materials. However, at high temperatures they are both susceptible to chemical degradation by three major mechanisms: (1) Deposition of fluxing oxides (2) Non-reactive vaporization (3) Reactive vaporization, particularly by water vapor. In order to model and predict each of these, accurate thermodynamic data and information on the environment are needed. Experimental and theoretical methods used at NASA for identifying the generated gas species and obtaining the relevant thermochemical data are discussed. Modeling and prediction of degradation are discussed for different environments and flow conditions. In addition, surface devitrification or etch pitting is likely under some conditions.

Mass spectrometry↗
DOE OSTI2020

Life cycle assessment of novel heat exchanger for dry cooling of power plants based on encapsulated phase change materials

Cooling systems in power plants account for approximately 40% of total freshwater withdrawals in the U.S. Due to dwindling access to freshwater resources worldwide, continued operation of wet cooling systems poses a significant engineering challenge. To reduce water consumption, a novel air-cooled heat exchanger has been developed using encapsulated phase change material (EPCM) for dry cooling of power plants. Compared to traditional finned-tube air-cooled condensers, this novel EPCM heat exchanger improves the heat transfer coefficient and power plant efficiency while reducing the pressure drop and cooling system cost. Life cycle assessment (LCA) and techno-economic analysis (TEA) are used to evaluate the environmental and economic performance of EPCM heat exchangers from cradle-to-grave and to compare them to wet cooling and traditional air-cooled condensers. A thermodynamic model is developed to predict the EPCM heat exchanger performance for plant-scale operations. Equipment and construction costs for heat exchangers are estimated based on design parameters obtained from the thermodynamic model. Both process-LCA and economic-input–output LCA are used to simulate and test the sensitivity of EPCM alternatives with commercial wet and dry cooling technologies. We investigate options for EPCM end-of-life management upon retiring the heat exchanger and construct a process-based LCA model to estimate a greenhouse gas (GHG) emissions credit for recycling the EPCM. The life cycle GHG emission of the novel dry cooling technology is 1.16 kg CO 2 eq. /MWh compared with the 1.1–4.3 kg CO 2 eq. /MWh reported for commercial dry cooling technologies and consumes 9.5 L/MWh e of water for cradle-to-gate life cycle, which is significantly lower than that of wet cooling systems. The TEA shows many advantages of EPCM cooling technology over the state-of-art dry cooling solutions. Overall, the EPCM heat exchanger provides a better alternative compared to existing dry cooling and wet cooling technologies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications

Modeling-driven design of redox-active off-stoichiometric oxides for solar thermochemical H 2 production (STCH) seldom has resulted in empirical demonstration of competitive materials. Here, we report the theoretical prediction and experimental evidence that the perovskite Ca 2/3 Ce 1/3 Ti 1/3 Mn 2/3 O 3 is synthesizable with high phase purity, stable, and has desirable redox thermodynamics for STCH, with a predicted average neutral oxygen vacancy (VO) formation energy, E v = 3.30 eV. Flow reactor experiments suggest potentially comparable or greater H 2 production capacity than recent promising Sr–La–Mn–Al and Ba–Ce–Mn metal oxide perovskites. Utilizing quantum-based modeling of a solid solution on both A and B sub-lattices, we predict the impact of nearest-neighbor composition on E v and determine that A-site Ce 4+ reduction dominates the redox-activity of Ca 2/3 Ce 1/3 Ti 1/3 Mn 2/3 O 3 . X-ray absorption spectroscopy measurements provide evidence that supports these predictions and reversible Ce 4+ -to-Ce 3+ reduction. Our models predict that Ce 4+ reduces even when it is not nearest-neighbor to the V O , suggesting that refinement of Ce stoichiometry has the possibility of further enhancing performance.

08 HYDROGEN↗