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Results for “thermodynamic coupling”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Performance of a Kilowatt-Class Stirling Power Conversion System in a Thermodynamically Coupled Configuration

A pair of 1-kWe free-piston Stirling power convertors has been modified into a thermodynamically coupled configuration, and performance map testing has been completed. This is the same configuration planned for the full-scale 12-kWe power conversion unit (PCU) that will be used in the Fission Power System Technology Demonstration Unit (TDU). The 1-kWe convertors were operated over a range of conditions to evaluate the effects of thermodynamic coupling on convertor performance and to identify any possible control challenges. The thermodynamically coupled convertor showed no measureable difference in performance from the baseline data collected when the engines were separate, and no major control issues were encountered during operation. The results of this test are guiding controller development and instrumentation selection for the TDU.

Geng, Steven M.↗
NASA NTRS1985

Black hole accretion disks - Electrodynamic coupling of accretion-disk coronae and the partitioning of soft and hard X-ray emission

It is demonstrated that the observed large ratio of hard to soft X-ray emission and the bimodel behavior of black hole accreting X-ray sources such as Cygnus X-1 can be described in terms of a magnetically structured accretion disk corona which is electrodynamically coupled to the disk turbulent motions while the disk is thermodynamically coupled to the corona as described by a feedback parameter delta. The observed ratio of hard to soft X-ray emission is independent of the disk thickness, and weakly dependent of the disk parameter alpha relating the disk viscous stresses to the total pressure. Observed values of the luminosity ratio point towards strong differences of the feedback of the low state compared to the high state, in the sense that low state means small feedback (delta less than 0.2) and high state means strong feedback delta of about 0.5.

Kuperus, M.↗
DOE OSTI2025

Differential Ligation Alters Electronic State and Coupling Signals of Iron-Sulfur Clusters in Flavin-Based Electron Bifurcation

Flavin-based electron bifurcation (FBEB) is employed by microorganisms for controlling pools of redox equivalents by reversibly splitting electron pairs into high- and low-energy levels from an initial midpoint potential. Our ability to harness this phenomenon is crucial for biocatalytic design which is limited by our understanding of energy coupling in the bifurcation system. In Pyrococcus furiosus, FBEB is carried out by the NADH-dependent ferredoxin:NADP+-oxidoreductase (NfnSL), coupling the uphill reduction of ferredoxin in NfnL to the downhill reduction of NAD+ in NfnS from oxidation of NADPH. Flanking the bifurcating flavin are two site-differentiated iron-sulfur clusters; the nearest is a glutamate-ligated [4Fe-4S] cluster in NfnL. Recent biochemical experiments substituting the native glutamate with cysteine led to loss of coupling between the uphill and downhill pathways, in contrast to the tight thermodynamic coupling in the native system. To understand how this decoupling is biochemically manifested by the cysteine-substituted [4Fe-4S] in NfnL, we employed electron paramagnetic resonance (EPR) spectroscopy to identify changes in electronic architecture and square wave voltammetry (SWV) to probe thermodynamic shifts produced by the substitution. We observed notable g-value shifts in the EPR for the cysteine-substituted iron-sulfur cluster in addition to significant downward shifts in the redox potential, as well as the disappearance of several low-field signals observed in the native NfnSL complex. These results suggest the site-differentiated glutamate residue facilitates higher spin states in the [4Fesingle bond4S] cluster to bridge energetic gaps in electron transfer to the bifurcating flavin in the native complex, preventing unwanted short-circuiting seen in the cysteine-substituted complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mechanistic implications of excited high-spin states, spin–spin coupling, and differential [2Fe–2S] + cluster temperature relaxations in the electron-bifurcating NfnABC from Thermococcus sibiricus

Electron bifurcation (EB) is a mechanism of biological energy transduction in which multiple oxidation–reduction (redox) reactions are thermodynamically coupled within a single enzyme, enabling the enzyme to harness the excess free energy from an exergonic process to drive an endergonic process. Because of this unprecedented chemistry, there is interest to translate EB principles to artificial and bioengineered systems, but a hurdle is that knowledge pertaining to the fundamental design principles of EB enzymes remains scarce. Here, we investigated the fundamental physical and electronic properties of electron transfer sites in a spectroscopically uncharacterized member of the BfuABC family of EB enzymes, the NADH-dependent reduced-ferredoxin:NADP + oxidoreductase from Thermococcus sibiricus (Tsi NfnABC). Cryo-EM structures of Tsi NfnABC previously demonstrated that it contains twelve redox cofactors: two flavins (one FAD and one FMN), eight [4Fe–4S] clusters, and two [2Fe–2S] clusters. The FMN, one [4Fe–4S] cluster, and one [2Fe–2S] cluster comprise the bifurcating active site termed the electron-bifurcating flavobicluster (BF-FBC), which is found in all BfuABC family members. By using electron paramagnetic resonance spectroscopy, we identified spectral signatures originating from interactions between the FMN radical and [4Fe–4S] + cluster in the BF-FBC and observed temperature dependent behavior of the BF-FBC's [2Fe–2S] + cluster indicative of moderately slow spin–lattice relaxation. Additionally, we uncovered numerous spectral features corresponding to half-integer, S > ½ spin states of [4Fe–4S] + clusters, including one attributable to the consequences of lysine-ligation of a [4Fe–4S] cluster unique to NfnABC. We contextualize these findings to electron transfer theory and NfnABC's structure. Our insights further the understanding of how enzymes are designed to exert control over electron transfer to conduct thermodynamically challenging reactions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1987

A coupled dynamic-thermodynamic model of an ice-ocean system in the marginal ice zone

Thermodynamics are incorporated into a coupled ice-ocean model in order to investigate wind-driven ice-ocean processes in the marginal zone. Upswelling at the ice edge which is generated by the difference in the ice-air and air-water surface stresses is found to give rise to a strong entrainment by drawing the pycnocline closer to the surface. Entrainment is shown to be negligible outside the areas affected by the ice edge upswelling. If cooling at the top is included in the model, the heat and salt exchanges are further enhanced in the upswelling areas. It is noted that new ice formation occurs in the region not affected by ice edge upswelling, and it is suggested that the high-salinity mixed layer regions (with a scale of a few Rossby radii of deformation) will overturn due to cooling, possibly contributing to the formation of deep water.

Hakkinen, Sirpa↗
NASA NTRS1992

ARCLITE: the Arctic Lidar Technology Facility at Sondre Stromfjord, Greenland

SRI International is presently developing an Arctic lidar (ARCLITE) facility at the incoherent-scatter radar site in Sondre Stromfjord, Greenland (67.0 degrees N, 209.2 degrees W). The project, funded by NSF through the CEDAR (Coupling Energetics and Dynamics of Atmospheric Regions) initiative, is to perform high-altitude molecular/aerosol backscatter measurements in the Arctic covering the stratosphere/mesosphere region during nighttime and daytime conditions. The lidar system employs an injection seeded, high-energy GCR-5 Spectra Physics Nd:YAG laser for primary operation at 532 nm (550 mJ per pulse at 30 Hz). The receiver system is designed around a 36-inch Cassegrainian telescope of astronomical quality with receiver components and photon-counting electronics for day and night operations. The Rayleigh backscatter measurements will conduct investigations concerning long-term studies of the basic density and temperature structure of the Arctic stratosphere/mesosphere region; effects of stratospheric warming on the structure of the stratosphere/mesosphere region; occurrence and properties of polar stratospheric clouds; occurrence of noctilucent clouds and their properties at high latitudes; and dynamic and thermodynamic coupling between the stratosphere/mesosphere region and the lower thermosphere.

Thayer, J. P.↗
DOE OSTI2025

Advances and Challenges in Low‐Temperature Upcycling of Waste Polyolefins via Tandem Catalysis

Abstract Polyolefin waste is the largest polymer waste stream that could potentially serve as an advantageous hydrocarbon feedstock. Upcycling polyolefins poses significant challenges due to their inherent kinetic and thermodynamic stability. Traditional methods, such as thermal and catalytic cracking, are straightforward but require temperatures exceeding 400 °C for complete conversion because of thermodynamic constraints. We summarize and critically compare recent advances in upgrading spent polyolefins and model reactants via kinetic (and thermodynamic) coupling of the endothermic C─C bond cleavage of polyolefins with exothermic reactions including hydrogenation, hydrogenolysis, metathesis, cyclization, oxidation, and alkylation. These approaches enable complete conversion to desired products at low temperatures (<300 °C). The goal is to identify challenges and possible pathways for catalytic conversions that minimize energy and carbon footprints.

Zhang, Wei [State Key Laboratory of Petroleum Mole↗
DOE OSTI2025

Advances and Challenges in Low‐Temperature Upcycling of Waste Polyolefins via Tandem Catalysis

Abstract Polyolefin waste is the largest polymer waste stream that could potentially serve as an advantageous hydrocarbon feedstock. Upcycling polyolefins poses significant challenges due to their inherent kinetic and thermodynamic stability. Traditional methods, such as thermal and catalytic cracking, are straightforward but require temperatures exceeding 400 °C for complete conversion because of thermodynamic constraints. We summarize and critically compare recent advances in upgrading spent polyolefins and model reactants via kinetic (and thermodynamic) coupling of the endothermic C─C bond cleavage of polyolefins with exothermic reactions including hydrogenation, hydrogenolysis, metathesis, cyclization, oxidation, and alkylation. These approaches enable complete conversion to desired products at low temperatures (<300 °C). The goal is to identify challenges and possible pathways for catalytic conversions that minimize energy and carbon footprints.

C-C cleavage↗
DOE OSTI2026

Continental-Scale Controls on Hyporheic Respiration Revealed by Knowledge-Guided Machine Learning

Hyporheic zone sediments regulate organic matter turnover and in-stream respiration, yet controls on sediment respiration remain poorly constrained across heterogeneous river networks, limiting prediction of stream metabolism and carbon processing at continental scales. Here, we integrate observations from ~90 river corridors across the United States in the WHONDRS consortium with a knowledge-guided machine learning (KGML) framework that couples thermodynamic rate theory with machine learning to identify dominant controls on hyporheic respiration. Diagnostic analyses show that organic matter concentration and thermodynamic favorability define an upper bound on respiration potential, whereas biological catalytic capacity and physical accessibility jointly govern realized respiration rates through interaction effects. To represent unmeasurable accessibility constraints, we use the mechanistic model as a scaffold for KGML, allowing machine learning to target residual structure not explained by process theory. This hybrid framework improves predictive skill relative to both the mechanistic model alone and fully data-driven models while preserving interpretability. These results indicate that variability in hyporheic respiration is largely mechanistically structured and demonstrate how integrating process theory with explainable AI enhances predictive performance while enabling scalable synthesis of river corridor observations.

Zheng, Jianqiu↗
NASA NTRS1981

Contributions to a thermodynamic model of Earth systems on rivers

A model for the chemical (ground water) erosion and physical (bed load, including sedimentation) erosion of the land was developed. The rudiments of the relation between a regulated sea level (for the past 2500 million years) and the episodic rise and erosion of continents was examined to obtain some notion of the process scalings. Major process scales of about 200 years, 100,000 years, 3 My, 40 My, 300 My were estimated. It was suggested that a program targeted at ecological management would have to become familiar with processes at the first four scales (i.e., from glaciation to the horizontal movement of continents). The study returns to the initial premise. In order to understand and manage Earth biology (life, and modern man), it is necessary minimally to pursue systems' biogeology at a considerable number of process space and time scales via their irreversible thermodynamic couplings.

Iberall, A. S.↗
NASA NTRS1982

A second-order Budkyo-type parameterization of landsurface hydrology

A simple, second order parameterization of the water fluxes at a land surface for use as the appropriate boundary condition in general circulation models of the global atmosphere was developed. The derived parameterization incorporates the high nonlinearities in the relationship between the near surface soil moisture and the evaporation, runoff and percolation fluxes. Based on the one dimensional statistical dynamic derivation of the annual water balance, it makes the transition to short term prediction of the moisture fluxes, through a Taylor expansion around the average annual soil moisture. A comparison of the suggested parameterization is made with other existing techniques and available measurements. A thermodynamic coupling is applied in order to obtain estimations of the surface ground temperature.

Andreou, S. A.↗
NASA NTRS1992

Thermochemical nonequilibrium and radiative interactions in supersonic hydrogen-air combustion

The two-dimensional, elliptic Navier-Stokes equations are used to investigate supersonic flows with nonequilibrium chemistry and thermodynamics, coupled with radiation, for hydrogen-air systems. The chemistry source term in the species equation is treated implicitly to alleviate the stiffness associated with fast reactions. The explicit, unsplit MacCormack finite-difference scheme is used to advance the governing equations in time, until convergence is achieved. The specific problem considered is the premixed, expanding flow in a supersonic nozzle. The reacting flow consists of seven species, one of which is the inert N2 molecule. The thermal state of the gas is modeled with one translational-rotational temperature and five vibrational temperatures. The harmonic oscillator model is used in the formulation for vibrational relaxation. The tangent slab approximation is used in the radiative flux formulation. A pseudo-gray model is used to represent the absorption-emission characteristics of the participating species. Results obtained for specific conditions indicate the presence of nonequilibrium in the expansion region. This reduces the radiative interactions and can have a significant influence on the flowfield.

Chandrasekhar, R.↗
NASA NTRS1993

Studies on nonequilibrium phenomena in supersonic chemically reacting flows

This study deals with a systematic investigation of nonequilibrium processes in supersonic combustion. The two-dimensional, elliptic Navier-Stokes equations are used to investigate supersonic flows with nonequilibrium chemistry and thermodynamics, coupled with radiation, for hydrogen-air systems. The explicit, unsplit MacCormack finite-difference scheme is used to advance the governing equations in time, until convergence is achieved. For a basic understanding of the flow physics, premixed flows undergoing finite rate chemical reactions are investigated. Results obtained for specific conditions indicate that the radiative interactions vary substantially, depending on reactions involving HO2 and NO species, and that this can have a noticeable influence on the flowfield. The second part of this study deals with premixed reacting flows under thermal nonequilibrium conditions. Here, the critical problem is coupling of the vibrational relaxation process with the radiative heat transfer. The specific problem considered is a premixed expanding flow in a supersonic nozzle. Results indicate the presence of nonequilibrium conditions in the expansion region of the nozzle. This results in reduction of the radiative interactions in the flowfield. Next, the present study focuses on investigation of non-premixed flows under chemical nonequilibrium conditions. In this case, the main problem is the coupled turbulence-chemistry interaction. The resulting formulation is validated by comparison with experimental data on reacting supersonic coflowing jets. Results indicate that the effect of heat release is to lower the turbulent shear stress and the mean density. The last part of this study proposes a new theoretical formulation for the coupled turbulence-radiation interactions. Results obtained for the coflowing jets experiment indicate that the effect of turbulence is to enhance the radiative interactions.

Tiwari, S. N.↗
NASA NTRS1994

Interactions between solidification and compositional convection in mushy layers

Mushy layers are ubiquitous during the solidification of alloys. They are regions of mixed phase wherein solid crystals are bathed in the melt from which they grew. The matrix of crystals forms a porous medium through which the melt can flow, driven either by external forces or by its own buoyancy in a gravitational field. Buoyancy-driven convection of the melt depends both on temperature gradients, which are necessary for solidification, and on compositional gradients, which are generated as certain components of the alloy are preferentially incorporated in the solid phase and the remaining components are expelled into the melt. In fully liquid regions, the combined action of temperature and concentration on the density of the liquid can cause various forms of double-diffusive convection. However, in the interior of mushy regions the temperature and concentration are thermodynamically coupled so only single-diffusive convection can occur. Typically, the effect of composition on the buoyancy of the melt is much greater than the effect of temperature, and thus convection in mushy layers in driven primarily by the computational gradients within them. The rising interstitial liquid is relatively dilute, having come from colder regions of the mushy layer, where the liquidus concentration is lower, and can dissolve the crystal matrix through which it flows. This is the fundamental process by which chimneys are formed. It is a nonlinear process that requires the convective velocities to be sufficiently large, so fully fledged chimneys (narrow channels) might be avoided by means that weaken the flow. Better still would be to prevent convection altogether, since even weak convection will cause lateral, compositional inhomogeneities in castings. This report outlines three studies that examine the onset of convection within mushy layers.

Worster, M. Grae↗
NASA NTRS2016

A51F-0123: Model Analysis of Tropospheric Aerosol Variability and Sources over the North Atlantic During NAAMES 2015-2016

The North Atlantic Aerosols and Marine Ecosystems Study (NAAMES) is a five-year Earth-Venture Suborbital-2 Mission to characterize the plankton ecosystems and their influences on remote marine aerosols, boundary layer clouds, and their implications for climate in the North Atlantic. While marine-sourced aerosols have been shown to make important contributions to surface aerosol loading, cloud condensation nuclei and ice nuclei concentrations over remote marine and coastal regions, it is still a challenge to differentiate the marine biogenic aerosol signal from the strong influence of continental pollution outflow. We examine here the spatiotemporal variability and quantify the sources of tropospheric aerosols over the North Atlantic during the first two phases (November 2015 and May-June 2016) of NAAMES using a state-of-the-art chemical transport model (GEOS-Chem). The model is driven by the Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2) from the NASA Global Modeling and Assimilation Office (GMAO). It includes sulfate-nitrate-ammonium aerosol thermodynamics coupled to ozone-NOx-hydrocarbon-aerosol chemistry, mineral dust, sea salt, elemental and organic carbon aerosols, and especially a recently implemented parameterization for the marine primary organic aerosol emission. The simulated aerosols over the North Atlantic are evaluated with available satellite (e.g., MODIS) observations of aerosol optical depths (AOD), and aircraft and ship aerosol measurements. We diagnose transport pathways for continental pollution outflow over the North Atlantic using carbon monoxide, an excellent tracer for anthropogenic pollution transport. We also conduct model perturbation experiments to quantify the relative contributions of terrestrial and oceanic sources to the aerosol loading, AOD, and their variability over the North Atlantic.

aerosols↗
NASA NTRS2017

Viscous Aerodynamic Shape Optimization with Installed Propulsion Effects

Aerodynamic shape optimization is demonstrated to tailor the under-track pressure signature of a conceptual low-boom supersonic aircraft. Primarily, the optimization reduces nearfield pressure waveforms induced by propulsion integration effects. For computational efficiency, gradient-based optimization is used and coupled to the discrete adjoint formulation of the Reynolds-averaged Navier Stokes equations. The engine outer nacelle, nozzle, and vertical tail fairing are axi-symmetrically parameterized, while the horizontal tail is shaped using a wing-based parameterization. Overall, 48 design variables are coupled to the geometry and used to deform the outer mold line. During the design process, an inequality drag constraint is enforced to avoid major compromise in aerodynamic performance. Linear elastic mesh morphing is used to deform volume grids between design iterations. The optimization is performed at Mach 1.6 cruise, assuming standard day altitude conditions at 51,707-ft. To reduce uncertainty, a coupled thermodynamic engine cycle model is employed that captures installed inlet performance effects on engine operation.

computational fluid dynamics↗