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At least 379 records · Page 21

Linear Velocity Problems Part 2: Thermodynamic Considerations

A compressible polytropic gas, in one dimensional planar, cylindrical, or spherical coordinate systems, is examined through four thermodynamic properties: mass density, pressure, specific internal energy (SIE), and entropy, under the assumptions that the fluid velocity is linearly proportional to the radial coordinate and that the Euler gas dynamics equations assert a self similar solution class. The behavior of the thermodynamics is almost entirely determined by an arbitrary function that results from the derivation of the density distribution. Through physical and other arguments, the arbitrary function can be plotted spatially with time profiles, providing a deeper understanding of the system and how the arbitrary function affects the behavior of the compressible gas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Planetary Boundary-Layer Height (PBLHT) Value-Added Product: Remote-Sensing Retrievals

The planetary boundary layer (PBL) is fundamental to numerous atmospheric processes, including aerosol mixing and transport, cloud evolution, and precipitation formation. A critical parameter in these studies is the PBL height (PBLHT). This vertical depth is essential for characterizing PBL structures in numerical simulations and serves as a primary metric for estimating flux exchanges between the Earth’s surface and the atmosphere. Radiosonde (SONDE) observations provide high-vertical-resolution measurements of temperature and moisture profiles and are widely used to estimate PBLHT (Liu and Liang 2010, Seidel et al. 2010). The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s PBLHT value-added product (VAP) for radiosonde measurements, known as PBLHTSONDE, applies three commonly used methods—the Heffter (1980) method, the Liu and Liang (2010) method, and the bulk Richardson number approach (Seibert et al. 2000)—to derive PBLHT. The PBLHTSONDE VAP operates routinely at ARM observatories and mobile facilities, with data available from the ARM Data Center shortly after sounding observations are collected (Sivaraman et al. 2013). However, radiosonde observations are limited by their low temporal resolution. Most stations launch soundings only twice daily, which constrains the ability to investigate and characterize the temporal evolution of the PBL using radiosonde data alone. The use of continuous remote-sensing observations provides high temporal resolution of PBLHT estimates. These observations include aerosol lidars (Dang et al. 2019, Su et al. 2020), Doppler lidar (DL; Tucker et al. 2009, Krishnamurthy et al. 2021), and water vapor and/or temperature lidars and radiometers (Turner et al. 2014). These observations provide valuable data on the PBL’s thermodynamic properties (e.g., water vapor and/or temperature lidars and radiometers), dynamic properties (e.g., DL), and distribution of tracer substances (e.g., aerosol lidars), all of which can be used to estimate PBLHT. ARM developed PBLHT estimates from the micropulse lidar (MPL; PBLHTMPL), Doppler lidar (PBLHTDL), and combined Raman lidar (RL)/atmospheric emitted radiance interferometer (AERI) thermodynamic profiles (PBLHTTHERMO). Each estimate captures different physical characteristics of the boundary layer—aerosol tracers, vertical velocity turbulence, and thermodynamic structure—and exhibits distinct strengths and limitations depending on the PBL regime and time of day. In addition, the ARM ceilometer (CEIL) provides three potential PBLHT candidates derived from the vendor's built-in algorithm. Building on these individual retrievals, ARM developed the PBLHTBEML VAP, which combines the four remote-sensing-based estimates with ancillary meteorological variables using the machine learning approach of Zhang et al. (2025) to produce a best-estimate PBLHT at 10-minute resolution.

54 ENVIRONMENTAL SCIENCES↗

Modeling the internal combustion engine

A flexible and computationally economical model of the internal combustion engine was developed for use on large digital computer systems. It is based on a system of ordinary differential equations for cylinder-averaged properties. The computer program is capable of multicycle calculations, with some parameters varying from cycle to cycle, and has restart capabilities. It can accommodate a broad spectrum of reactants, permits changes in physical properties, and offers a wide selection of alternative modeling functions without any reprogramming. It readily adapts to the amount of information available in a particular case because the model is in fact a hierarchy of five models. The models range from a simple model requiring only thermodynamic properties to a complex model demanding full combustion kinetics, transport properties, and poppet valve flow characteristics. Among its many features the model includes heat transfer, valve timing, supercharging, motoring, finite burning rates, cycle-to-cycle variations in air-fuel ratio, humid air, residual and recirculated exhaust gas, and full combustion kinetics.

Zeleznik, F. J.↗

Environmental Capability of Liquid Lubricants

The methods available for predicting the properties of liquid lubricants from their structural formulas are discussed. The methods make it possible to design lubricants by forecasting the results of changing the structure and to determine the limits to which liquid lubricants can cope with environmental extremes. The methods are arranged in order of their thermodynamic properties through empirical physical properties to chemical properties.

Beerbower, A.↗

NBS (National Bureau of Standards): Materials measurements

NBS work for NASA in support of NASA's Microgravity Science and Applications Program under NASA Government Order H-27954B (Properties of Electronic Materials) covering the period April 1, 1984 to March 31, 1985 is described. The work has been carried out in three independent tasks: Task 1--Surface Tensions and Their Variations with Temperature and Impurities; Task 2--Convention during Unidirectional Solidification; Task 3--Measurement of High Temperature Thermodynamic Properties. The results for each task are given separately in the body of the report.

Manning, J. R.↗

Interfacial tension and vapor-liquid equilibria in the critical region of mixtures

In the critical region, the concept of two-scale-factor universality can be used to accurately predict the surface tension between near-critical vapor and liquid phases from the singularity in the thermodynamic properties of the bulk fluid. In the present work, this idea is generalized to binary mixtures and is illustrated using the data of Hsu et al. (1985) for CO2 + n-butane. The pressure-temperature-composition-density data for coexisting, near-critical phases of the mixtures are fitted with a thermodynamic potential comprised of a sum of a singular term and nonsingular terms. The nonuniversal amplitudes characterizing the singular term for the mixtures are obtained from the amplitudes for the pure components by interpolation in a space of thermodynamic 'field' variables. The interfacial tensions predicted for the mixtures from the singular term are within 10 percent of the data on three isotherms in the pressure range (Pc - P)/Pc of less than 0.5. This difference is comparable to the combined experimental and model errors.

Moldover, Michael R.↗

Thermodynamic Modeling of the YO(l.5)-ZrO2 System

The YO1.5-ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used-a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y(+3), Zr(+4), O(-2), and vacancies as components. For each model, regular and sub-regular solution parameters are derived fiom selected equilibrium phase and thermodynamic data.

Jacobson, Nathan S.↗

A study of gas solubilities and transport properties in fuel cell electrolytes

An analysis of the rate of heat generation on the dissolution of sparingly soluble gas in electrolytes was made, and it leads to the conclusion that the temperature changes to be expected are much too small to be measured with precision owing to the slowness of the gas dissolution. It appears that more accurate gas solubility measurements are the only real hope of improved precision in heats of solution and other thermodynamic properties.

Walker, R. D. J.↗

Computing Thermodynamic And Transport Properties Of Air

EQAIRS computer program is set of FORTRAN 77 routines for computing thermodynamic and transport properties of equilibrium air for temperatures from 100 to 30,000 K. Computes properties from 11-species, curve-fit mathematical model. Successfully implemented on DEC VAX-series computer running VMS, Sun4-series computer running SunOS, and IBM PC-compatible computer running MS-DOS.

Thompson, Richard A.↗

Analytically differentiable metrics for phase stability

Here, in this work, a long-established but sparsely documented method of obtaining semi-analytic derivatives of thermodynamic properties with respect to equilibrium conditions is briefly reviewed and rigorously derived. This procedure is then leveraged to construct general forms of derivatives of the residual driving force, a metric for measuring phase stability used in CALPHAD model optimization, with respect to overall system and individual phase compositions. Applied examples – calculating heat capacity in the Al-Fe system, thermodynamic factors in the Nb-V-W system, and residual driving force derivatives in the Ni-Ti system – demonstrate the versatility, accuracy, and extensibility of this method. Using the developed method, residual driving force gradients can be applied directly in CALPHAD model optimizers, as well as in materials design frameworks, to identify regions of phase stability with an efficient, gradient-based approach.

36 MATERIALS SCIENCE↗

First-principles investigation of structure-property relationships in stable and metastable MXenes

Understanding the structure–property relationships in layered transition-metal carbides or nitrides, known as MXenes, is of critical importance for their rational design, synthesis, and application. However, the vast chemical and structural diversity of MXenes, stemming from their wide range of M and X elements, surface terminations, and different atomic coordination environments, makes it challenging to clearly understand these structure–property relationships. Here, in this work, we perform first-principles density functional theory (DFT) calculations and molecular dynamics (MD) simulations to comprehensively investigate the stability and a variety of physical properties of MXenes with different coordination environments. Using Ti- and Mo-based carbide MXenes as model systems, energetic calculations reveal that Ti-based MXenes are most stable in octahedral coordination, whereas Mo-based MXenes preferentially adopt prismatic coordination. This fundamental difference in preferred atomic coordination gives rise to markedly distinct properties between these two systems as a function of the fraction of octahedral and prismatic sites. For instance, the in-plane stiffness of Ti-based MXenes increases as octahedral coordination becomes dominant, but it decreases in the Mo-based MXenes under the same conditions. Additional stability analyses based on mechanical, lattice-dynamical, and temperature-dependent thermodynamic properties demonstrate that many metastable MXenes not only satisfy the strict stability criteria but can also undergo phase transitions among different structures and even become stabilized at elevated temperatures. Although surface terminations, such as F and O atoms, do not alter the energetic ordering or the overall stiffness trends among stable and metastable MXenes, they influence other material properties. For instance, O termination can induce semiconducting behavior in both stable and metastable Ti 2 ⁢CO 2 MXenes. This study significantly advances the fundamental understanding of structure–property relationships in MXenes and provides valuable guidance for developing coordination-based design principles to precisely engineer MXenes with improved properties.

Oyeniran, Noah [University of Alabama, Tuscaloosa,↗

A reconsideration of nucleation phenomena in light of recent findings concerning the properties of small clusters, and a brief review of some other particle growth processes

The paper examines mechanisms of nucleation and growth by condensation and coagulation in the light of recent research on properties of small clusters. Homogeneous, hetero-molecular, and heterogeneous nucleation is analyzed, and expressions for the rate of formation of a stable condensed phase and evaluation of the free energy of formation of charged droplets are given. Application of high-pressure mass spectrometry which makes possible a direct determination of intensity spectra for cluster distributions, measurement of the thermodynamic properties of individual ion clusters and determination of cluster entropy and bond energy is discussed. Finally, coagulation of the condensed phase is considered, noting that concentration and mean particle size vary during coagulation, but the shape distribution is time independent, leading to the concept of a self-preserving aerosol size distribution.

Castleman, A. W., Jr.↗

Thermodynamic constraints on the textural evolution of eucrite, EET 90020

Basaltic eucrites, which are possibly parts of the Vestan crust, formed as either lava flows or intrusions, and can offer insights into early crust formation. However most eucrites have experienced thermal metamorphism, which exacerbates the challenges of understanding these samples. A variety of petrogenetic models such as, partial melting of a primitive source, fractional crystallization of magmas emplaced in a primitive crust, and/or partial melting of a eucritic source coupled with melt mixing and assimilation have been proposed in order to explain observed petrologic and chemical characteristics of eucrites. EET 90020 is an unbrecciated eucrite that has experienced significant thermal metamorphism, with temperatures of metamorphic equilibration calculated to be ~840-1040°C. Its petrologic history remains contentious, in part due to differences in trace element analyses [10,17, this work], which has led to multiple metamorphic interpretations [8,10-11]. Here, we combined petrologic observations, chemical analyses, and thermodynamic modeling, to interpret micro-domain textures identified in EET 90020 and better constrain its petrologic history. Ultimately, the development of such textures is a direct result of the geologic processes operating on a young Vesta or similar asteroid. Sample description: We identified three textural domains in EET 90020 (Figure 1); (I) A coarse grain domain with granoblastic plagioclase and pyroxene, (II) a medium grain domain with curved grain boundaries between plagioclase and pyroxene, and (III) a fine grain domain dominated by tridymite that fills in interstitial space between spherical plagioclase. Major element chemistry in phases is consistent across domains. Pyroxene have distinctive high Ca lamellae (Wo40.92En28.1Fs31.0) forming from the low-Ca pigeonite host (Wo3.5En33.7Fs62.8). There are small amounts of fayalitic olivine along pyroxene/oxide grain boundaries, where pyroxenes have reacted with ilmenite/chromite clasts. Plagioclase is anorthitic (Avg ~An88), with little variation (An86-92.5). Trace element bulk rock analyses were collected via ICP-MS and individual mineral analyses with LA-ICP-MS (Figure 2). The bulk sample has an observable enrichment in light rare earth elements, with a notable depletion in Eu. Plagioclase is enriched in LREEs, depleted in HREEs, and has a positive Eu anomaly while pyroxene is enriched in HREEs with a negative Eu anomaly. Variations in trace element analyses is likely influenced by the presence of phosphates because are highly enriched in REEs and have a dramatic effect on the bulk domain compositions. Thermodynamic modeling: The software package, Perple_X, was used to calculate mineral phase equilibria over a range of conditions using a Gibbs free energy minimization approach [12]. Models used all major/minor elements except P2O5. Thermodynamic properties from [13] were used to constrain endmember phase stabilities. Activity models were used to describe mixing in phases with solid solution. Isochemical P-T phase diagrams were constructed for the bulk thin section, and the coarse, medium and fine grain domain compositions. Domain compositions were determined using microprobe analyses of phases identified in each domain and observed modal mineral abundancies. Thermodynamically stable pyroxene compositions were extracted from model results and compared to pyroxene compositions collected via EMPA, allowing us to calculate temperatures for metamorphic equilibrium. Results: Results that use the coarse domain composition (Fig. 3a) demonstrate overlap at T ~ 1020°C indicating high T equilibration. There was no overlap for the medium and fine grain domains, or the bulk composition (e.g., Fig. 3b) indicating that these are not equilibrium assemblages. These results were replicated using data from [8,20]. Discussion: The disequilibrium results from the bulk rock, fine grain and medium grain models imply that EET 90020 was modified during and/or after peak metamorphism (open system behavior). However, this is in contrast to the coarse domain where it appears as if equilibrium was maintained. We suggest that this conflict is explained by highly localized equilibrium occurring at millimeter length-scales, which has been observed in terrestrial metamorphism where aqueous fluid infiltrate [14] or melt loss occurs [15]. It is unlikely that aqueous alteration was significant in modifying the bulk composition of EET 90020, because it lacks hydrated minerals. However, the presence of melt is supported by the presence of an abundance of curved grain boundaries and spherical grains in the medium and fine grain domains This contrasts the coarse domain, where grain boundaries are angular. Given the evidence for disequilibrium in the medium and fine grain domains, it would be inappropriate to draw additional conclusions about textural evolution using thermodynamic models of those domains. However, modeling results of the coarse grain domain, where equilibrium was maintained, can provide useful insights into the geologic evolution of EET 90020. We approximate maximum metamorphic temperatures, using the Ca component in pyroxene, at ~1020°C (Fig. 4), which is consistent with previous two-pyroxene thermometry [11]. At this temperature, up to 10 vol % melt can be produced in the coarse grain domain, which is at the boundary of minimum melt needed in order to segregate and form a melt network [16]. Tridymite and plagioclase would be the first minerals to melt out during heating starting ~990°C. This is consistent with the observed melt textures formed by tridymite and plagioclase in the fine grain domain. We suggest that a partial melting model best explains the textural development of EET 90020. Upon heating, melt generated was either trapped, resulting in no net change in the localized rock composition, or migrated, resulting in disequilibrium between pyroxene and the surrounding matrix. A positive Eu anomaly in plagioclase indicates that all of the plagioclase was melted previously. This is consistent with previous studies that have suggested that EET 90020 represents a residual eucrite that experienced partial melting and subsequent melt loss [8]. We speculate that partial melting could have occurred when EET 90020 was heated in the asteroid’s lower crust or adjacent to an intrusion [7]. Future work will study other, texturally heterogeneous samples to see if EET 90020 presents a unique circumstance or whether crustal partial melting was ubiquitous on the eucrite asteroid.

Eucrites↗

Emergence of deep eutectic solvents (DES): chemistry, preparation, properties, and applications in biorefineries and critical materials

The emergence of renewable deep eutectic solvents (DES) as clean and efficient catalysts and solvents has created new opportunities for lignocellulosic biorefineries and critical material sectors, including chemical, energy, pharmaceutical, textile, and hydrometallurgical industries. This review provides an in-depth overview of DES, covering their chemistry, classifications, preparation methods, processing characteristics, and recyclability, while highlighting their unique attributes and industry relevant applications. Emphasis is placed on the integration of DES into advanced biorefinery systems, focusing on their tunable physicochemical and thermodynamic properties for biomass pretreatment and the production of value-added products. The review explores how DES can be tuned for selective dissolution of biomass components and evaluates production and valorization of DES-derived biochemicals, with attention to lignin extraction mechanisms and conversion of biomass into bioproducts and biofuels. Beyond biorefineries, the scope extends to DES applications in electrochemical energy devices, where they serve as electrolytes, synthesis media for electrode materials, and leaching agents in battery recycling. The multifunctional roles of DES in pharmaceutical, hydrometallurgical, and textile sectors are also explored for contributions to sustainable processing. Finally, the review identifies future research directions, outlining benefits, challenges, and knowledge gaps, for continued industrial development.

09 BIOMASS FUELS↗

Diagnosing the Sensitivity of Local Land-Atmosphere Coupling via the Soil Moisture-Boundary Layer Interaction

The inherent coupled nature of earth s energy and water cycles places significant importance on the proper representation and diagnosis of land atmosphere (LA) interactions in hydrometeorological prediction models. However, the precise nature of the soil moisture precipitation relationship at the local scale is largely determined by a series of nonlinear processes and feedbacks that are difficult to quantify. To quantify the strength of the local LA coupling (LoCo), this process chain must be considered both in full and as individual components through their relationships and sensitivities. To address this, recent modeling and diagnostic studies have been extended to 1) quantify the processes governing LoCo utilizing the thermodynamic properties of mixing diagrams, and 2) diagnose the sensitivity of coupled systems, including clouds and moist processes, to perturbations in soil moisture. This work employs NASA s Land Information System (LIS) coupled to the Weather Research and Forecasting (WRF) mesoscale model and simulations performed over the U.S. Southern Great Plains. The behavior of different planetary boundary layers (PBL) and land surface scheme couplings in LIS WRF are examined in the context of the evolution of thermodynamic quantities that link the surface soil moisture condition to the PBL regime, clouds, and precipitation. Specifically, the tendency toward saturation in the PBL is quantified by the lifting condensation level (LCL) deficit and addressed as a function of time and space. The sensitivity of the LCL deficit to the soil moisture condition is indicative of the strength of LoCo, where both positive and negative feedbacks can be identified. Overall, this methodology can be applied to any model or observations and is a crucial step toward improved evaluation and quantification of LoCo within models, particularly given the advent of next-generation satellite measurements of PBL and land surface properties along with advances in data assimilation schemes.

Santanello, Joseph A., Jr.↗

Dynamics of hot QCD matter 2024 — Bulk properties

The second Hot QCD Matter 2024 conference at IIT Mandi focused on various ongoing topics in high-energy heavy-ion collisions, encompassing theoretical and experimental perspectives. This proceedings volume includes 19 contributions that collectively explore diverse aspects of the bulk properties of hot QCD matter. The topics encompass the dynamics of electromagnetic fields, transport properties, hadronic matter, spin hydrodynamics, and the role of conserved charges in high-energy environments. These studies significantly enhance our understanding of the complex dynamics of hot QCD matter, the quark–gluon plasma (QGP) formed in high-energy nuclear collisions. Advances in theoretical frameworks, including hydrodynamics, spin dynamics and fluctuation studies, aim to improve theoretical calculations and refine our knowledge of the thermodynamic properties of strongly interacting matter. Experimental efforts, such as those conducted by the ALICE and STAR collaborations, play a vital role in validating these theoretical predictions and deepening our insight into the QCD phase diagram, collectivity in small systems, and the early-stage behavior of strongly interacting matter. In conclusion, combining theoretical models with experimental observations offers a comprehensive understanding of the extreme conditions encountered in relativistic heavy-ion and proton-proton collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Sulfuric Acid Monohydrate: Formation and Heterogeneous Chemistry in the Stratosphere

We have investigated some thermodynamic properties (i.e., freezing/melting points) and heterogeneous chemistry of sulfuric acid monohydrate (SAM, H2SO4.H2O), using a fast flow reactor coupled to a quadrupole mass spectrometer. The freezing point observations of thin liquid sulfuric acid films show that for acid contents between 75 and 85 wt % the monohydrate crystallizes readily at temperatures between 220 and 240 K on a glass substrate. Once formed, SAM can be thermodynamically stable in the H2O partial pressure range of (1-4) x 10(exp -4) torr and in the temperature range of 220-240 K. For a constant H2O partial pressure, lowering the temperature causes SAM to melt when the temperature and water partial pressure conditions are out of its stability regime. The reaction probability measurements indicate that the hydrolysis of N2O5 is significantly suppressed owing to the formation of crystalline SAM: The reaction probability on water-rich SAM (with higher relative humidity, or RH) is of the order of 10(exp -3) at 210 K and decreases by more than an order of magnitude for the acid-rich form (with lower RH). The hydrolysis rate of ClONO2 on water-rich SAM is even smaller, of the order of 10(exp -4) at 195 K. These reported values on crystalline SAM are much smaller than those on liquid solutions. No enhancement of these reactions is observed in the presence of HCl vapor at the stratospheric concentrations. In addition, Brunauer, Emmett, and Teller analysis of gas adsorption isotherms and photomicrography have been performed to characterize the surface roughness and porosities of the SAM substrate. The results suggest the possible formation of SAM in some regions of the middle- or low-latitude stratosphere and, consequently, much slower heterogeneous reactions on the frozen aerosols.

Zhang, Renyi↗

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗