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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 OSTI2021

Prediction of solubility parameters of lignin and ionic liquids using multi-resolution simulation approaches

The solubility parameter (SP) of a molecular species is a vital feature that indicates polarity and quantifies the ‘like-seeks-like’ principle, which is used in chemistry to screen solvents for dissolution. Recent studies have demonstrated that ionic liquids (ILs) and deep eutectic solvents (DESs) efficiently solubilize lignocellulosic biomass and promote enzymatic saccharification into sugars used for the production of biofuels and value-added chemicals. Understanding the solubility of plant biopolymers, particularly lignin, in ILs and DESs is critical for selecting candidate ILs and DESs for biomass pretreatment; however, experimentally measuring SPs is challenging. Thus, the present study investigates lignin dissolution mechanisms in IL/DES and prediction of the solubility parameters (Hildebrand and Hansen) of lignin, ILs, and DESs using multi-resolution simulation approaches. Here, solubility parameters of the studied compounds were predicted using molecular dynamics (MD) simulations, and the SP of lignin was determined to be 23–27 MPa 1/2 , which was close to the polymeric lignin solubility parameter (24.3–25.5 MPa 1/2 ). The SPs of ILs namely [Ch][Lys], [Ch][Oct], and [Emim][Lys] were predicted to be ~26 MPa 1/2 , which is close to lignin's SPs and resulted in increased biomass delignification. The MD simulated SPs were validated by both the COSMO-RS model and experimental investigations, with the results showing a close agreement between the predicted and experimentally obtained SPs. In addition, the enthalpy of vaporization (ΔH vap ) of ILs/DESs was predicted based on the potential energy of the system, and the ΔH vap of ILs/DESs was around 40–65 kcal mol –1 , which is 5–8 times higher than that of traditional organic solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures

Here, we performed ab initio molecular dynamics (AIMD) simulations to benchmark bulk liquid structures and to evaluate results from all-atom force field molecular dynamics (FFMD) simulations with the generalized Amber force field (GAFF) for organophosphorus (OP) and organochlorine (OC) compounds. Our work also addresses the current and important topic of force field validation, applied here to a set of nonaqueous organic liquids. Our approach differs from standard treatments, which validate force fields based on thermodynamic data. Utilizing radial distribution functions (RDFs), our results show that GAFF reproduces the AIMD-predicted asymmetric liquid structures moderately well for OP compounds that contain bulky alkyl groups. Among the OCs, RDFs obtained from FFMD overlap well with AIMD results, with some offsets in position and peak structuring. However, re-parameterization of GAFF for some OCs is needed to reproduce fully the liquid structures predicted by AIMD. The offsets between AIMD and FFMD peak positions suggest inconsistencies in the developed force fields, but, in general, GAFF is able to capture short-ranged and long-ranged interactions of OPs and OCs observed in AIMD. Along with the local coordination structure, we also compared enthalpies of vaporization. Overall, calculated bulk properties from FFMD compared reasonably well with experimental values, suggesting that small improvements within the FF should focus on parameters that adjust the bulk liquid structures of these compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Desorption lifetimes and activation energies influencing gas–surface interactions and multiphase chemical kinetics

Abstract. Adsorption and desorption of gases on liquid or solid substrates are involved in multiphase processes and heterogeneous chemical reactions. The desorption energy (Edes0), which depends on the intermolecular forces between adsorbate and substrate, determines the residence time of chemical species at interfaces. We show how Edes0 and temperature influence the net uptake or release of gas species, the rates of surface–bulk exchange and surface or bulk reactions, and the equilibration timescales of gas–particle partitioning. Using literature data, we derive a parameterization to estimate Edes0 for a wide range of chemical species based on the molecular mass, polarizability, and oxygen-to-carbon ratio of the desorbing species independent of substrate-specific properties, which is possible because of the dominant role of the desorbing species' properties. Correlations between Edes0 and the enthalpies of vaporization and solvation are rooted in molecular interactions. The relation between Edes0 and desorption kinetics reflects the key role of interfacial exchange in multiphase processes. For small molecules and semi-volatile organics (VOC, IVOC, SVOC), Edes0 values around 10–100 kJ mol−1 correspond to desorption lifetimes around nanoseconds to days at room temperature. Even higher values up to years are obtained at low temperatures and for low volatile organic compounds (LVOC, ELVOC/ULVOC) relevant for secondary organic aerosols (SOA). Implications are discussed for SOA formation, gas–particle partitioning, organic phase changes, and indoor surface chemistry. We expect these insights to advance the mechanistic and kinetic understanding of multiphase processes in atmospheric and environmental physical chemistry, aerosol science, materials science, and chemical engineering.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

A Study of Flame Propagation on Water-Mist Laden Gas Mixtures in Microgravity

The use of water mists (very fine water sprays) for fire suppression is currently receiving increased attention as a replacement technology for halogen-based chemical agents-such as Halon 1301 (CF3Br)--the manufacturing of which has been banned by the Montreal Protocol due to their high ozone depletion potential. Water mist technology has been found effective for a wide range of applications such as Class B pool fires, shipboard machinery, aircraft cabins, computers, and electronic equipment. There are five distinct mechanisms by which water droplets may interact with a flame. First, the high enthalpy of vaporization of water (2450 kJ/kg) leads to heat removal from the flame front as the liquid droplets turn to steam. Second, as water vaporizes its volume increases approximately three orders of magnitude, which leads to the dilution of the oxygen and vaporized fuel required to maintain the flame. The third effect is the recombination of H-atoms and other radicals on the droplet surface. A fourth effect of water mists in fires is the retardation of surface propagation rates due to the wetting of walls and surfaces. The last potential impact of fine water mists affects the radiative propagation of the fire by forming an optically thick barrier to infrared radiation which prevents ignition of the unburned regions. Unfortunately, little fundamental information exists on the interaction of a flame with a water mist. To date, there is no widely accepted interpretation of the critical concentration of droplets required to suppress a flame or of the fundamental mechanisms involved in flame extinguishment by water mists. One of the main obstacles to obtaining such understanding is the difficulty of providing a simple, well-defined experimental setup for the flame front/water mist interaction. Some of the difficulty stems from the problem of generating, distributing and maintaining a homogeneous concentration of droplets throughout a chamber while gravity depletes the concentration and alters the droplet size by coalescence and agglomeration mechanisms. Experiments conducted in the absence of gravity provide an ideal environment to study the interaction of water mists and flames by eliminating these distorting effects. In addition, microgravity eliminates the complex flow patterns induced between the flame front and the water droplets. The long duration and quality of microgravity in space flights provide the required conditions to perform the setup and monitoring of flame suppression experiments. Consequently, a series of experiments have been identified to be performed on the Combustion Module (CM-2) in the Space Shuttle. These consist of measuring the extinguishing capability of a water mist on a premixed flame propagating along a tube. These experiments should provide the necessary data to obtain further understanding of the water mist suppression phenomena that can be later used to design and manufacture appropriate fire suppression systems. In preparation for the orbital flights, experiments have been conducted on low-gravity ground facilities to obtain the preliminary data necessary to define the scientific objectives and technical issues of the spacecraft experiments.

Abbud-Madrid, A.↗
DOE OSTI2024

Thermal Property Modeling and Assessment of the Physical Properties of FLiNaK

Here, the thermodynamic properties of the LiF–NaF–KF system and its subsystems were re-evaluated using the CALPHAD method, focusing on the deviations from ideality in the heat capacity [C p (T)] of mixtures, temperature-dependence of mixing enthalpies (Δ mix H), vapor pressures of mixtures, and enthalpies of fusion (ΔH fus ) using reported values and measurements. The results of this work confirmed a pseudoternary eutectic at 732.9 K and 46.5LiF–11.5NaF–42KF mol % (FLiNaK) with determined Cp(T) = 69.822 + 0.000679T + 2,137,152T –2 J mol –1 K –1 (732.9 < T < 1200 K) and ΔH fus = 18,051 J mol –1 in good agreement to the experimental values. The resulting accurate thermodynamic representation can be used to find relevant excess thermochemical properties in the whole pseudoternary space and provide insights into their composition and temperature dependence. A detailed evaluation of select thermophysical properties was also conducted to determine recommended density, thermal diffusivity, thermal conductivity, vapor pressures, and boiling point with calculated uncertainties over the temperature range of interest for FLiNaK–salt energy applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Experimental Investigation of the Effect of Atomizing Electrospray Nozzles on the Cooling and Reduced Humidification of Air

Separating sensible and latent cooling have shown the potential to reduce energy consumption in A/C systems for building HVAC applications. Several technologies exist based on vapor-compression refrigeration, enthalpy wheels, chemical adsorption and absorption materials, and mechanical cooling. However, their thermodynamics limits and high energy consumption hinder their deployment in hot and humid climatic regions. This paper focuses on separating sensible and latent cooling by using a new thermodynamics process and in-kind (i.e., non-vapor compression-based) technology. Highly electrically charged water droplets were sprayed in the airflow. These droplets attracted water vapor molecules to their surfaces and promoted condensation. The phenomenon was the result of simultaneous dielectrophoresis and electro-diffusion interactions. Studies in the literature have shown that using multiple capillary electrodes reduced air moisture by up to 5% when using nanometer-size droplets in the spray. Unfortunately, these studies were limited to low airflow rates, and the objective of this paper was to investigate how to scale up this in-kind approach to airflows typical of buildings. In the present paper, droplets of micrometer size were utilized to control the humidity for a 5-cfm flow rate. While this airflow was still low for building applications, it was 100 times fold the airflows in the literature studies. The air was tested at 20°C and at 50 and 80% relative humidity. A two-fluid atomizing nozzle produced the droplets in the spray, and high DC electric potential, up to 25 kV, was used to charge the fine droplets electrically. The air atomizing nozzle with high voltage potential resembled an evaporative cooler process. However, a measurable reduction of the absolute humidity of up to 2% was observed compared to the case of the nozzle with no high voltage potential. The entire device had one small nozzle selected from off-the-shelf components and had less than a 9 cm2 footprint area.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Determination of the regeneration energy of direct air capture solvents/sorbents using calorimetric methods

Regeneration energy and recyclability are important parameters that dictate the viability of a CO 2 direct air capture (DAC) process. In this study, differential scanning calorimetry (DSC) is used in conjunction with thermogravimetric analysis (TGA) and Fourier Transform Infrared Spectroscopy (FTIR) to evaluate the regeneration energy required for CO 2 -loaded 3 M aqueous potassium sarcosinate (K-SAR) solvent and crystalline methyl-glyoxal-bisiminoguanidine (MGBIG) sorbent. Based on calorimetric measurements, for aqueous K-SAR, the sensible heat amounts to 1.5 GJ/tCO 2 and the enthalpy of desorption is estimated at 3.68 GJ/tCO 2 . The total energy of regeneration will also include the enthalpy of solvent vaporization, which will depend on the thermodynamic conditions and the level of regeneration. For MGBIG, the total regeneration energy required was measured at approximately 7.0 GJ/tCO 2 . Further, FTIR measurements were used to observe CO 2 and H 2 O release during the thermal regeneration process. For K-SAR, CO 2 release is seen to take place at temperatures greater than 80 °C and, for MGBIG, the CO 2 release takes place at temperatures greater than 100 °C. The moderate temperatures required for K-SAR and MGBIG regenerations compared to other DAC solvents/sorbents suggest that low-cost sources of heat, such as geothermal heat, could potentially be used for regeneration to drive down the cost of direct air capture.

42 ENGINEERING↗
DOE OSTI2020

Demonstrating the Critical Role of Solvation in Supported Ti and Nb Epoxidation Catalysts via Vapor-Phase Kinetics

Catalytic oxidation of hydrocarbons with hydrogen peroxide (H 2 O 2 ) has been of the utmost importance for several decades. The vast majority of studies have been performed in the condensed phase, even though condensed phases introduce complex solvent effects and can promote the leaching of active sites. In response, we have built a custom reactor system to understand H 2 O 2 activation and selective oxidation in the vapor-phase. In this report, we study the epoxidation of cyclohexene with H 2 O 2 over four Lewis-acidic metal oxide catalysts: Ti and Nb grafted on SiO 2 and on the Zr based metal–organic framework, NU-1000. The M–SiO2 materials are highly selective to the formation of epoxides and diols, as they can be in the condensed phase, while the NU-1000 based materials are far more prone to overoxidation to CO 2 , which appears to be connected to their strong reactant adsorption. Apparent activation energies are calculated for all materials when operating in the same kinetic regime, and the heats of cyclohexene adsorption into their pores are then used to directly compare intrinsic enthalpies of activation in the vapor vs condensed phase for the M–SiO 2 catalysts. Nb–SiO 2 catalysts exhibit similar intrinsic enthalpies of activation in the vapor and condensed phases, whereas the condensed phase transition state in Ti–SiO 2 is 24 kJ/mol lower in energy than that of the same material in the vapor phase. These experiments establish another methodology for understanding the various roles of solvent in selective oxidation reactions and studying these reactions under conditions that differ significantly from the thousands of prior studies in the condensed phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Measurement of Ultraviolet Radiative Heating Augmentation in HIEST Reflected Shock Tunnel

Radiance measurements in air at enthalpies from 8-20 MJkg have been made over a 250mm diameter flat-faced test article in Japan Aerospace Exploration Agency's HIgh-Enthalpy Shock Tunnel (HIEST). Measurements were made in the ultraviolet region (200-400 nm wavelength) in an attempt to resolve the long-standing discrepancy between theoryand measurements of heat flux over a blunt body; this discrepancy is often attributed toradiation. The spectra obtained indicate the presence of atomic iron vapor in the flowfield.At the highest enthalpies, the radiance is at the blackbody limit. An attempt to model theradiance is made by taking a nominal CFD flowfield without any contamination productsand processing it through a line-by-line radiation simulation tool. Iron vapor is introducedinto the shocked gas ahead of the model and radiation computations are repeated; the molefraction of iron vapor is adjusted to match the data. For the higher enthalpy conditions, theradiance was strongly absorbed and it was necessary to adjust the temperature and NOdensity in the freestream to match the signal below 300 nm. Once the observed spectrawere satisfactorily matched, the radiance to the stagnation point was then computed. It isshown that the impurity radiation is sufficiently large to explain the discrepancy.

Shock Tunnel↗
NASA NTRS1973

Distributions of eight meteorological variables at Cape Kennedy, Florida and Vandenberg Air Force Base, California

Extreme values, median values, and nine percentile values are tabulated for eight meteorological variables at Cape Kennedy, Florida and at Vandenberg Air Force Base, California. The variables are temperature, relative humidity, station pressure, water vapor pressure, water vapor mixing ratio, density, and enthalpy. For each month eight hours are tabulated, namely, 0100, 0400, 0700, 1000, 1300, 1600, 1900, and 2200 local time. These statistics are intended for general use for the space shuttle design trade-off analysis and are not to be used for specific design values.

Graves, M. E.↗
NASA NTRS2017

IR Spectra and Properties of Solid Acetone, an Interstellar and Cometary Molecule

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of (sup 13) C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73 percent error in previous work is identified and corrected.

ethers↗
NASA NTRS2017

IR Spectra and Properties of Solid Acetone, an Interstellar and Cometary Molecule

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

IR spectroscopy, band strengths, astrochemistry, a↗
NASA NTRS1981

External fuel vaporization study, phase 2

An analytical study was conducted to evaluate the effect of variations in fuel properties on the design of an external fuel vaporizaton system. The fuel properties that were considered included thermal stability, critical temperature, enthalpy a critical conditions, volatility, and viscosity. The design parameters that were evaluated included vaporizer weight and the impact on engine requirement such as maintenance, transient response, performance, and altitude relight. The baseline fuel properties were those of Jet A. The variation in thermal stability was taken as the thermal stability variation for Experimental Referee Broad Specification (ERBS) fuel. The results of the analysis indicate that a change in thermal stability equivalent to that of ERBS would increase the vaporization system weight by 20 percent, decrease oprating time between cleaning by 40 percent and make altitude relight more difficult. An increase in fuel critical temperature of 39 K would require a 40 percent increase in vaporization system weight. The assumed increase in enthalpy and volatility would also increase vaporizer weight by 40 percent and make altitude relight extremely difficult. The variation in fuel viscosity would have a negligible effect on the design parameters.

Szetela, E. J.↗
NASA NTRS2003

Alumina Volatility in Water Vapor at Elevated Temperatures: Application to Combustion Environments

The volatility of alumina in high temperature water vapor was determined by measuring weight loss of sapphire coupons at temperatures between 1250 and 1500 C, water vapor partial pressures between 0.15 and 0.68 atm in oxygen, at one atmosphere total pressure, and a gas velocity of 4.4 centimeters per second. The variation of the volatility with water vapor partial pressure was consistent with Al(OH)3(g) formation. The enthalpy of reaction to form Al(OH)3(g) from alumina and water vapor was found to be 210 plus or minus 20 kJ/mol. Surface rearrangement of ground sapphire surfaces increased with water vapor partial pressure, temperature and volatility rate. Recession rates of alumina due to volatility were determined as a function of water vapor partial pressure and temperature to evaluate limits for use of alumina in long term applications in combustion environments.

Opila, Elizabeth J.↗
NASA NTRS2003

Noncircular Cross Sections Could Enhance Mixing in Sprays

A computational study has shown that by injecting drops in jets of gas having square, elliptical, triangular, or other noncircular injection cross sections, it should be possible to increase (relative to comparable situations having circular cross section) the entrainment and dispersion of liquid drops. This finding has practical significance for a variety of applications in which it is desirable to increase dispersion of drops. For example, in chemical-process sprays, increased dispersion leads to increases in chemical- reaction rates; in diesel engines, increasing the dispersion of drops of sprayed fuel reduces the production of soot; and in household and paint sprays, increasing the dispersion of drops makes it possible to cover larger surfaces. It has been known for some years that single-phase fluid jets that enter flow fields through noncircular inlets entrain more fluid than do comparable jets entering through circular inlets. The computational study reported here was directed in part toward determining whether and how this superior mixing characteristic of noncircular single phase jets translates to a similar benefit in cases of two-phase jets (that is, sprays). The study involved direct numerical simulations of single- and two-phase free jets with circular, elliptical, rectangular, square, and triangular inlet cross sections. The two-phase jets consisted of gas laden with liquid drops randomly injected at the inlets. To address the more interesting case of evaporating drops, the carrier gas in the jets was specified to be initially unvitiated by the vapor of the liquid chemical species and the initial temperature of the drops was chosen to be smaller than that of the gas. The mathematical model used in the study was constructed from the conservation equations for the two-phase flow and included complete couplings of mass, momentum, and energy based on thermodynamically self-consistent specification of the enthalpy, internal energy, and latent heat of vaporization of the vapor.

Bellan, Josette↗