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Results for “Thermodynamic limit”

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 703 records · Page 39

All sources NASA NTRS DOE OSTI

DOE OSTI2025

In-situ formation of stable interface towards Li-in anode for halide solid-state electrolyte

Halide-based solid-state electrolytes (SSEs) are promising candidates for next-generation all-solid-state lithium batteries (ASSLBs) due to their high ionic conductivity and chemical stability. However, their poor interfacial compatibility with lithium metal anode and Li-In alloy significantly hinder practical application due to the requirement for a protective interlayer. In this study, a novel approach to overcome this limitation is presented by introducing iron (Fe) doping into Li 3 InCl 6 (LIC), which enables direct and stable contact with lithium-indium (Li-In) metal without a protective interlayer. Thermodynamic and computational analyses identified Fe 3+ as a suitable dopant based on its similar reduction potential to In 3+ and structural compatibility within the halide lattice. The synthesized 10 at. % Fe-doped LIC exhibits high phase purity, retained ionic conductivity, and notably improved interfacial stability. Full-cell tests using Fe-LIC achieve over 300 cycles with 80 % capacity retention. At the same time, symmetric Li-In/ Fe-LIC/ Li-In cells sustain over 500 h of operation, representing the first reported long-term cycling of LIC-based ASSLB without a protective interlayer. In conclusion, this work establishes Fe doping as an effective strategy to stabilize halide SSEs of In system against Li-In alloy, thereby simplifying cell architecture and advancing the development of safer, high-performance halide-based solid-state electrolytes.

Halide-based solid-state electrolytes↗

DOE OSTI2020

Critical Assessment of the Thermodynamics of Vacancy Formation in Fe 2 O 3 Using Hybrid Density Functional Theory

Fe 2 O 3 hematite is a technologically important material with applications in energy storage as well as being the key phase formed in the rust of iron-based materials. Despite this central importance, there is much that is still unknown regarding the properties of defects in Fe 2 O 3 and consequently oxide growth. In this work, using screened hybrid density functional theory (HSE06), we consider the thermodynamics of vacancies in Fe 2 O 3 , considering the effects of ionic and electronic chemical potentials on both iron and oxygen vacancy formation. We find that, in the oxygen-rich limit, iron vacancies are easier to form, though the difference in formation energy between the two vacancies is only about 1 eV. In contrast, in the Fe-rich limit, oxygen vacancies have an extremely low formation energy, only 0.07 eV at mid-gap, and would spontaneously form as the Fermi level is reduced, while Fe vacancies require over 5 eV to form. Consistent with experiment, this indicates that Fe 2 O 3 is relatively easily reduced but not oxidized. However, the theoretical picture is very different when considering other exchange–correlation functionals (GGA + U or SCAN), emphasizing the critical role of the exchange–correlation functional in describing this system accurately.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Dynamical phase transitions in the collisionless pre-thermal states of isolated quantum systems: theory and experiments

Abstract We overview the concept of dynamical phase transitions (DPTs) in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal behavior on the two sides of a certain dynamical critical point. DPTs are currently mostly understood as long-lived prethermal phenomena in a regime where inelastic collisions are incapable to thermalize the system. The latter enables the dynamics to substain phases that explicitly break detailed balance and therefore cannot be encompassed by traditional thermodynamics. Our presentation covers both cold atoms as well as condensed matter systems. We revisit a broad plethora of platforms exhibiting pre-thermal DPTs, which become theoretically tractable in a certain limit, such as for a large number of particles, large number of order parameter components, or large spatial dimension. The systems we explore include, among others, quantum magnets with collective interactions, ϕ 4 quantum field theories, and Fermi–Hubbard models. A section dedicated to experimental explorations of DPTs in condensed matter and AMO systems connects this large variety of theoretical models.

Physics↗

NASA NTRS1979

Spray combustion models - A review

Due to recent theoretical and experimental advances, modeling spray combustion can be contemplated as a means of supplementing traditional cut and try combustor development methods. This review describes spray models that are currently being developed and their validation. The review is limited to steady, turbulent two- and three-dimensional systems typified by furnaces and gas turbine combustors. Both locally homogeneous flow models, where the phases are assumed to be in kinematic and thermodynamic equilibrium at each point in the flow, and more complete two-phase flow models, which allow for finite rate processes between the phases, are considered.

Faeth, G. M.↗

NASA NTRS1981

Multichannel scanning radiometer for remote sensing cloud physical parameters

A multichannel scanning radiometer developed for remote observation of cloud physical properties is described. Consisting of six channels in the near infrared and one channel in the thermal infrared, the instrument can observe cloud physical parameters such as optical thickness, thermodynamic phase, cloud top altitude, and cloud top temperature. Measurement accuracy is quantified through flight tests on the NASA CV-990 and the NASA WB-57F, and is found to be limited by the harsh environment of the aircraft at flight altitude. The electronics, data system, and calibration of the instrument are also discussed.

Curran, R. J.↗

NASA NTRS1982

Countercurrent distribution of biological cells

Detailed physiochemical studies of dextran/poly(ethylene glycol) (PEG) two phase systems were carried out to characterize and provide understanding of the properties of the systems which determine cell partition and the electrophoretic behavior of phase drops responsible for electric field driven phase separation. A detailed study of the electrostatic and electrokinetic potentials developed in these systems was carried out. The salt partition was examined both in phase systems and with pure polymer solutions via equilibrium dialysis and mechanism of sulfate, chloride and phosphate partition shown to be exclusion by PEG rather than binding by dextran. Salt partition was shown to have a strong effect on the polymer compositions of the phases as well, an effect which produces large changes in the interfacial tension between them. These effects were characterized and the interfacial tension shown to obey a power law with respect to its dependence on the length of the tie line describing the system composition on a phase diagram. The electrostatic potential differences measured via salt bridges were shown to obey thermodynamic predictions. The electrophoretic mobilities measured were utilized to provide a partial test of Levine's incomplete theory of phase drop electrophoresis. The data were consistent with Levine's expression over a limited range of the variables tested.

Brooks, D. E.↗

NASA NTRS1984

Constituent Properties and Interrelationships

The requirements and recommendations of constituent properties and relationships are: (1) goals/requirement statement; (2) better operational definition of toughness; (3) assess limitations of current micromechanics models/procedures; (4) explicity assess currently known resin toughening mechanisms and determine their relative importance to matrix resins; (5) method to define the interphase region in situ; (6) assess thermodynamic compatibility of any new resin with the fiber; and (7) model polymer systems.

Source record↗

NASA NTRSDate not supplied

Exploring the Continuum of Stratiform and Cumulus Cloudiness: Observational Insights Related to Marine Boundary Layer Clouds

Low-level marine clouds take on a wide range of morphological states owing to external forcing and internal feedbacks. Rarely are shallow marine clouds adequately described by a single simplified framework but instead exhibit features that partially conform to several states that could be considered “limiting”. Perhaps the most apparent dichotomy is whether to consider shallow clouds as existing within a surface-driven mixed layer or as convective “plume” elements positioned on top. Do the rules that govern the limiting cases transition smoothly through the hybrid scenarios found in nature, or are there particular regions of attraction or repulsion?We have identified 3 ”axes” along which to investigate how the energetics, thermodynamics and cloud macro structure relate to the intermediate spaces between idealizations.

Ewan Crosbie↗

DOE OSTI2023

Formation of Zeolites Responsible for Waste Glass Rate Acceleration: An Experimental and Computational Study for Understanding Thermodynamic and Kinetic Processes

Before nuclear waste glasses can be disposed at geological disposal facilities, a performance assessment (PA) must be conducted to provide confidence to the regulators and public that the release rates of radioisotopes and hazardous materials into the environment are below the regulatory limits. Because the release rate of radionuclides is directly related to the dissolution rate of the radionuclide-containing glass, the corrosion behavior of the glass must be well understood for the disposal site lifetime. For simplicity, glass dissolution in static conditions has been categorized into three different stages, referred to as initial rate (Stage I), residual rate (Stage II) and, depending upon the secondary phases formed, a possible delayed resumption in the alteration rate (Stage III). The last of these stages is the least understood and has the possibility to drive radionuclide release rates above regulatory thresholds.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Enhanced Boundary Layer Height Detection Using Ceilometer, Surface Meteorology, and Radiation Products With a Random Forest Ensemble Method

This study develops and evaluates a Random Forest (RF) model for estimating planetary boundary layer height (PBLH) using 9 years of data from the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) user facility, with potential application in the NOAA Surface Radiation (SURFRAD) Network. The model integrates ceilometer, surface meteorology, and radiation measurements, and is trained using thermodynamic PBLH estimates derived from radiosondes. This approach aims to bridge gaps between aerosol-based and thermodynamic-based PBLH estimates. The RF model outperformed traditional methods during daytime and better captured transition periods, demonstrating improved accuracy and robustness. At ARM SGP, it showed a substantial reduction in both bias and RMSE, with a bias near zero (−4.9 m) compared with traditional Haar Wavelet (HW) (70.9 m) and Vaisala BL-View software (124.1 m), and an RMSE of 303.2 m, lower than both BL-View (566.9 m) and HW (404.6 m). During daytime hours, RF consistently outperformed both alternatives, maintaining lower bias and RMSE across all periods. At a second evaluation site, RF achieved the lowest overall RMSE (323.7 m), similar to HW (326.4 m) and significantly better than BL-View (738.3 m). However, all models showed reduced accuracy under stable nighttime conditions, limiting the reliability of PBLH estimates. Key predictors for the model included the lifting condensation level height (LCLH), aerosol gradients, and month for seasonal variability. The study underscores the potential of integrating machine learning with multiple data sets such as surface energy and thermodynamic data to advance PBLH estimation.

boundary layer height↗

DOE OSTI2025

Predicting receptor-ligand pairing preferences in plant-microbe interfaces via molecular dynamics and machine learning

Microbiome assembly, structure, and dynamics significantly influence plant health. Secreted microbial signaling molecules initiate and mediate symbiosis by binding to structurally compatible plant receptors. For example, lipo-chitooligosaccharides (LCOs), produced by nitrogen-fixing rhizobial bacteria and various fungi, are recognized by plant lysin motif receptor-like kinases (LysM-RLKs), which activate the common symbiotic pathway. Accurately predicting these molecular interactions could reveal complementary signatures underlying the initial stages of endosymbiosis. Despite the breakthrough in protein-ligand structure prediction with deep learning-based tools, such as AlphaFold3, the large size and highly flexible nature of signaling compounds like LCOs present major challenges for detailed structural characterization and binding-affinity prediction. Typical structure-/physics-based methods of ligand virtual screening are designed for small, drug-like molecules, often rely on high-resolution, experimentally determined structures of the protein receptors, and rarely achieve sufficient sampling to obtain converged thermodynamic quantities with large ligands. In this study, we developed a hybrid molecular dynamics/machine learning (MD/ML) approach capable of predicting binding affinity rankings with high accuracy in systems involving large, flexible ligands, despite limited experimental structural information. Using coarse initial structural models, the predictions using the MD/ML workflow achieved strong alignment with experimental trends, particularly in the top-affinity tier for four legume LysM-RLKs (LYR3) binding to LCOs and a chitooligosaccharide. Furthermore, the MD-based conformation selection protocol provided critical structural insights into substrate specificity and binding mechanisms. This study demonstrates a powerful method to screen for challenging cognate ligand-receptors and advance our understanding of the molecular basis of microbial colonization in plants.

Lipo-chitooligosaccharides↗

DOE OSTI2023

Approximate symmetries and quantum error correction

Abstract Quantum error correction (QEC) is a key concept in quantum computation as well as many areas of physics. There are fundamental tensions between continuous symmetries and QEC. One vital situation is unfolded by the Eastin–Knill theorem, which forbids the existence of QEC codes that admit transversal continuous symmetry actions (transformations). Here, we systematically study the competition between continuous symmetries and QEC in a quantitative manner. We first define a series of meaningful measures of approximate symmetries motivated from different perspectives, and then establish a series of trade-off bounds between them and QEC accuracy utilizing multiple different methods. Remarkably, the results allow us to derive general quantitative limitations of transversally implementable logical gates, an important topic in fault-tolerant quantum computation. As concrete examples, we showcase two explicit types of quantum codes, obtained from quantum Reed–Muller codes and thermodynamic codes, respectively, that nearly saturate our bounds. Finally, we discuss several potential applications of our results in physics.

Physics↗

DOE OSTI2026

Trash to Treasure: Waste Carbon into Construction Materials

Mineralization of industrial waste and earth-abundant CO2 into value-added products is a powerful method of utilizing domestic resources to produce value from waste. Carbonate minerals formed from Ca and Mg rich waste streams are key constituents in cement and concrete, which are in demand at the gigaton-scale every year. While thermodynamically favorable, CO2 mineralization is hindered by slow kinetics, and traditional thermochemical routes are too expensive to scale. Here, we demonstrate the advantages of an electrochemical method of waste valorization, which eliminates this limitation and improves kinetics. We highlight this method's ability to initiate crystallization under favorable local conditions, producing carbonates from mining waste at mildly acidic pH. We highlight the effects of key constituents in mining waste on the mineralization process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1973

Photon machines

The basic thermodynamics of thermal lasers of the gas-dynamic type are reviewed, and it is shown that an efficient coherent photon generator can be developed on a closed-cycle principle. The efficiency limits of such a device are explored, and the results of the analysis indicate that the production efficiency of coherent radiation from heat can, in the limit of high component efficiency, be equal to that of the production of work. An indispensable element of any power transmission system also involves an engine capable of transforming the transmitted energy into useful shaft power. It is shown that a closed-cycle system may also be developed in principle which can transform the transmitted laser radiation into shaft power with an efficiency approaching one.

Hertzberg, A.↗

NASA NTRS1980

A new method of efficient heat transfer and storage at very high temperatures

A unique, high temperature (1000-2000 K) continuously operating capacitive heat exchanger system is described. The system transfers heat from a combustion or solar furnace to a working gas by means of a circulating high temperature molten refractory. A uniform aggregate of beads of a glass-like refractory is injected into the furnace volume. The aggregate is melted and piped to a heat exchanger where it is sprayed through a counter-flowing, high pressure working gas. The refractory droplets transfer their heat to the gas, undergoing a phase change into the solid bead state. The resulting high temperature gas is used to drive a suitable high efficiency heat engine. The solidified refractory beads are delivered back to the furnace and melted to continue the cycle. This approach avoids the important temperature limitations of conventional tube-type heat exchangers, giving rise to the potential of converting heat energy into useful work at considerably higher efficiencies than currently attainable and of storing energy at high thermodynamic potential.

Shaw, D.↗

NASA NTRS1985

Thermodynamically consistent constitutive equations for nonisothermal large strain, elasto-plastic, creep behavior

The paper is concerned with the development of constitutive relations for large nonisothermal elastic-viscoplastic deformations for metals. The kinematics of elastic-plastic deformation, valid for finite strains and rotations, is presented. The resulting elastic-plastic uncoupled equations for the deformation rate combined with use of the incremental elasticity law permits a precise and purely deductive development of elastic-viscoplastic theory. It is shown that a phenomenological thermodynamic theory in which the elastic deformation and the temperature are state variables, including few internal variables, can be utilized to construct elastic-viscoplastic constitutive equations, which are appropriate for metals. The limiting case of inviscid plasticity is examined.

Riff, R.↗

NASA NTRS1988

Electrohydrodynamic migration of charged droplets in an insulating fluid

The motion of charged, conducting droplets present in an insulating fluid medium is analyzed under the action of an electric field, in microgravity. Previous analyses of this problem have considered the Maxwell stresses as the only driving force. In the present study, arguments from macroscopic thermodynamics and the molecular theory of surface tension are used to show that the surface tension gradients can be induced due to the variation of the electric potential on the interface. In the limit of Reynolds numbers small compared to unity, the terminal velocity of migration of the droplet is calculated under the combined action of the Maxwell stresses and the surface tension gradients. The results show that there are no surface tension gradients (i.e., no electric potential variation at the interface) in a case that is due to the convection of the surface charges, surface tension gradients do exist and tend to reduce the terminal velocity of the droplet. The shape of the droplet altered by the motion was also calculated, when the deformations from the spherical shape are small.

Balasubramaniam, R.↗

NASA NTRS1988

Electrohydrodynamic migration of charged droplets in an insulating fluid

Balasubramaniam, R.↗