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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Thermodynamic properties of “near-perfect” gas

When applied thermodynamics requires simple representations of thermodynamic quantities, one often finds quantities such as pressure and the thermal energy density expressed as a monomial linear product of density and temperature power laws. This is a simple generalization of the product of density and temperature used for the perfect gas that admits a broader range of thermodynamic behavior into analytic fluid calculations or provides an analytic form that is readily fit to tabulated equation-of-state data for an arbitrary material. This paper reviews the thermodynamic properties of this generalized perfect-gas model, treating it as a class of “near-perfect-gas” models that are defined and unified here, for the first time, through a shared Helmholtz free energy. This generalization from perfect to near-perfect-gas models preserves some perfect-gas properties (e.g., constant adiabatic exponents) but not others (e.g., constant specific heats) and is constrained by thermodynamic consistency. It is important to be aware of the properties of this class of near-perfect-gas models when using them as surrogates for real nonperfect materials that may have properties that cannot be captured by near-perfect-gas models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Outflow Boundary Conditions for Turbine-Integrated Rotating Detonation Combustors

This study examines outflow boundary conditions (BCs) in computational fluid dynamics (CFD) simulations of a transition duct with and without guide vanes that converts supersonic flow exiting a rotating detonation combustor (RDC) to subsonic flow to drive a turbine. Since the flow exiting the transition duct has swirling shock waves with significant spatial and temporal variations in pressure, temperature, and Mach number, imposing proper BCs poses a challenge. To ensure all swirling shock waves exit the transition duct without creating non-physical reflected waves at its outlet, this study examined three outflow BCs: (1) the average pressure imposed at the duct’s outlet, (2) a nonreflecting BC (NRBC) with a specified average pressure imposed at the duct’s outlet, (3) the average pressure imposed at the outlet of an extension duct made up of a buffer layer and a sponge layer. This study is based on the three-dimensional, unsteady density-weighted-ensemble-averaged continuity, Navier–Stokes, and energy equations for a thermally perfect gas closed by the realizable k–ε model and “enhanced” wall functions. The results obtained show that imposing an average pressure at the transition duct’s outlet produces spurious waves that degrade the physical meaningfulness of the solution. When the NRBC was applied, swirling shock waves exited the duct’s outlet without creating spurious waves. However, its usage requires the gas to be thermally, as well as calorically, perfect, which this study shows could be a concern. By imposing the average pressure at the outlet of an extension duct, the gas does not need to be calorically perfect. The results obtained show the effects of the sponge layer’s length and coarsening ratio on damping nonuniformities in non-physical reflected waves to ensure the flow exiting the transition duct’s outlet can do so as if there are no boundaries present and has the desired average pressure—even though the BC is applied at the extension duct’s outlet.

gas turbines↗
DOE OSTI2025

Symmetry Determining Equations of the Rankine-Hugoniot Equations for Variable Velocity Shock Waves

The “constant velocity piston” problem (Fig. 1), also known as the “piston problem,” is a standard model for a one dimensional, in our case linear, symmetric shock wave moving through an inviscid, perfect gas. The model can be divided into two regions - a perturbed section on the left and an unperturbed section on the right - by a moving shock wave moving left to right. Both the perturbed and unperturbed sections, i.e. the shocked and unshocked regions, respectively, obey the Eulerian conservation equations; however, at the exact location of the shock, there is a mathematical discontinuity not satisfied by the Euler equations. To ensure continuity and conservation of certain quantities when crossing between the unshocked and shocked regions, we evoke a series of equations derived from the Eulerian conservation equations, called the Rankine-Hugoniot equations, or “jump” equations as it is often referred to in the literature on the topic. The classical constant-velocity piston problem assumes the piston features a constant driving velocity (among many other willing suspensions of belief required in the pursuit of a first principles equation model); consequent to this assumption is a constant-velocity shock and a constant-velocity shocked flow state. However, using Lie Group Theory (LGT), also known as symmetry analysis, we can attempt to reinterpret the model with a shock wave of variable velocity in time and space. An extension of the model in this way opens up the possibility for obtaining new analytical solutions to the piston problem for certain shock velocity models. In this report, we use LGT to derive the symmetry determining equations (SDEs), whose solutions are Lie groups, which permit analytical solutions. In the future, we can then use the SDEs to define constraint equations on the shock velocity model and what the successive solutions to the Euler equations might be based off such constraints. This report is structured as follows: Section 2 provides a brief derivation of the Rankine-Hugoniot (“jump”) equations; Section 3 gives an overview of Lie group theory; Section 4 derives the SDEs of the jump equations; Section 5 derives the Euler conservation equations for fluids; and Section 6 presents concluding remarks and opportunities for future studies.

42 ENGINEERING↗
DOE OSTI2025

Chemical templates of the Central Molecular Zone

Context . The Central Molecular Zone (CMZ) of the Milky Way exhibits extreme conditions, including high gas densities, elevated temperatures, enhanced cosmic-ray ionization rates, and large-scale dynamics. This makes it a perfect laboratory for astrochemical studies. With large-scale molecular surveys revealing increasing chemical and physical complexity in the CMZ, it is essential to develop robust methods to decode the chemical information embedded in this extreme region. Aims . A key step to interpreting the molecular richness found in the CMZ is building chemical templates tailored to its diverse conditions. In particular, understanding how CMZ environments affect shock and protostellar chemistry is crucial. The combined impact of high ionization, elevated temperatures, and dense gas remains insufficiently explored for observable tracers. Methods . For this study, we utilized UCLCHEM , a gas-grain time-dependent chemical model, to link physical conditions with their corresponding molecular signatures and identify key tracers of temperature, density, ionization, and shock activity. To achieve this, we ran a grid of models of shocks and protostellar objects representative of typical CMZ conditions, focusing on 24 species, including complex organic molecules. Results . Shocked and protostellar environments show distinct evolutionary timescales (≲10 4 vs. ≳10 4 years); 300 K emerges as a key temperature threshold for chemical differentiation. We find that cosmic-ray ionization and temperature are the main drivers of chemical trends. HCO + , H 2 CO, and CH 3 SH trace ionization, while HCO, HCO + , CH 3 SH, CH 3 NCO, and HCOOCH 3 show consistent abundance contrasts between shocks and protostellar regions over similar temperature ranges. Conclusions . We characterized the behavior of 24 species in protostellar and shock-related environments. While our models underpredict some complex organics in shocks, they reproduce observed trends for most species, supporting scenarios involving a need for recurring shocks in Galactic Center clouds and enhanced ionization toward Sgr B2(N2). Future work should assess the role of shock recurrence and metallicity in shaping chemistry.

Galaxy: center↗
DOE OSTI2025

Experiments to validate Thermodynamics and Transport models of Strongly Coupled Dusty Plasma Matter (Final Technical Report for DE-SC0023416)

The goal of this two-year grant is to provide access to the PI to dusty plasma experimental facilities at the DOE-funded Collaborative Research Facility Magnetized Plasma Research Laboratory, Auburn University to become a user of that facility, to obtain experimental data to support another ongoing grant DE-SC0021146 (an Early Career Award to the PI that is focused on modeling of dusty plasma thermodynamics and transport processes), to generate experimental data for funding proposals, and to provide exposure to University of Memphis students to advanced experimental techniques. The following technical accomplishments were made: 1. Development of a novel Bidirectional Electrode Control Arms Assembly (BECAA) for producing perfect 2D grain layers for complex plasma experimentation. BECAA uses movable electrode arms to tilt or move the electrode in a RF discharge from outside the chamber, allowing for the manipulation of grain clouds without needing to change the plasma parameters or gas pressure. This work addresses a longstanding gap in the literature for a method to produce clusters of selectable number of grains and that are perfectly two dimensional as opposed to being only quasi-2D. 2. Experimental investigation of the structural properties of finite-N clusters with N=2 to 50. Individual particle behavior in clusters could vary from grain to grain and this study measured systematically produced clusters for two different grain sizes. Analysis (funded by another grant DE-SC0021146) is currently underway to quantify the differences between grains that are found on the surface vs. the interior of clusters, the shell structure, and the decay of correlations in position, velocity, and kinetic energy. 3. An experimental method to measure the structural entropy of clusters was developed by observing the self-induced structural transitions between various possible arrangements. In a series of heating and cooling cycles, the number of times each possible arrangement was attained was experimentally observed and used to compute the probability of existence of that arrangement, and subsequently the configurational entropy of the cluster. Analysis (funded by another grant DE-SC0021146) is currently underway to produce the entropy of clusters as a function of the number of grains and use the same to compute thermodynamic state variables for 2D complex plasma/grain clusters. 4. A preliminary experimental study of multibody collisions between N grains (N=2 – 10) was conducted. The clusters were produced using the BECAA technique and velocities were imparted to the grains using manipulation laser pulses. Analysis (funded by another grant DE-SC0021146) is currently underway to develop a theoretical framework to describe multibody collisions analogous to classical two-body interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Perfect Coulomb drag and exciton transport in an excitonic insulator

Strongly coupled electron-hole bilayers can host quantum states of interlayer excitons, such as high-temperature exciton condensates at zero magnetic field. This state is predicted to feature perfect Coulomb drag, where a current in one layer is accompanied by an equal but opposite current in the other. We used an optical technique to probe the electrical transport of correlated electron-hole bilayers based on MoSe2/hBN/WSe2 heterostructures. We observed perfect Coulomb drag in the excitonic insulator phase at low temperatures; the counterflow resistance of interlayer excitons remained finite. These results indicate the formation of an exciton gas that does not condense into a superfluid. Our work demonstrates that dynamic optical spectroscopy provides a powerful tool for probing exciton transport behavior in correlated electron-hole fluids.

Qi, Ruishi↗
DOE OSTI2024

A transient site balance model for atomic layer etching

We present a transient site balance model of plasma-assisted atomic layer etching of silicon (Si) with alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulation results are used to provide parameters for the model. The model couples the dynamics of a top monolayer surface region ('top layer') and a perfectly mixed subsurface region ('mixed layer'). The differential equations describing the rates of change of the Cl coverage in the two layers are transient mass balances. Model predictions include Cl coverages and rates of etching of various species from the surface as a function of Cl 2 or Ar + fluence. The simplified phenomenological model reproduces the MD simulation results well over a range of conditions. Comparing model predictions directly to experimental optical emission spectroscopy data, as reported in a previous paper, provides further evidence of the accuracy of the model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Ionic liquid mediated one-step perpendicular assembly in block copolymer thin films for ultrafiltration membrane applications

The rapid rise of oil and gas, petrochemical, food processing, and pharmaceutical industries has added a complex mixture of contaminants like oil, particulates, metals, and other organic compounds to wastewater. Multipurpose membranes with precise pore structure can offer a solution to this problem and block copolymers (BCP) can be used to achieve such structures. Achieving vertical assembly of BCP domains provides a perfect template for developing uniform through film channels for separation and transport of material, besides being useful for the rectification of defects in photolithography patterns. Producing such morphologies may require extensive film/substrate processing and is not always feasible for scale-up. With this article, we demonstrate a facile solution casting method to induce vertical domain assembly in as-cast diblock copolymer thin films in the presence of an ionic liquid (IL) additive that preferentially segregates to one block and neutralizes interfacial interactions. We also show the tunability of domain sizes by controlling the additive concentration. These vertically aligned morphologies are important for the development of next-generation lithographic techniques and form excellent templates for ultrafiltration membranes with uniform pore sizes. In conclusion, this article demonstrates how IL additives can be used to obtain stable non-equilibrium morphologies in as-cast BCP films and the effect of BCP molecular mass, block volume fractions, and IL content on self-assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Thermodynamic stability of a spin microemulsion in Rashba spin-orbit-coupled bosons

Recent finite-temperature numerical simulations have unveiled a quantum “spin” microemulsion analog, found by raising the temperature of a stripe supersolid phase in a Rashba spin-orbit coupled Bose gas. This microemulsion state is a highly correlated, isotropic normal fluid where atoms self-arrange based on their internal pseudospin into patterns that resemble bicontinuous microemulsions. This finding leaves several open questions regarding the broader accessibility of this phase in experiments. Here, we use equilibrium finite-temperature numerical simulations based on a coherent-state path integral representation to perform a computational investigation into the thermodynamic stability of the spin microemulsion state. Numerical simulations emphasize the requirement of a nearly, but not perfectly, isotropic spin-orbit coupling in order to achieve the microemulsion phase in cold-atom experiments. Moreover, the microemulsion state exists independent of miscibility of the pseudospin components and for a wide range of pseudospin population imbalance, suggesting a high degree of flexibility in choosing the atom and hyperfine states in an experimental realization. Lastly, we demonstrate this feasibility by mimicking a Rashba spin-orbit-coupled 87 Rb experiment in an isotropic harmonic trap, where we confirm the microemulsion's existence via its density profile and equilibrium quasimomentum distribution.

Complex Langevin dynamics↗
DOE OSTI2026

Overview of the ASDEX Upgrade results

After a 26-month vent ASDEX Upgrade (AUG) went back in operation with a newly designed upper W-divertor suitable for alternative divertor configurations (featuring in-vessel coils and cryo-pump). Parameter scans and an extensive set of measurements were obtained and their interpretation is ongoing. Prompted by the ITER wall change, dedicated experiments on non-boronized plasma startup were contrasted to that employing asymmetric and more symmetric boronizations. The asymmetric boronization proved to be as beneficial as the more symmetric one, which is in contrast to previous model calculations assuming perfect sticking of boron (measurements suggest sticking ≈ 0.3). In the startup phase also the impurity influxes at the outboard limiters were investigated contrasting the unboronized case featuring cold edges (low- Z radiation) to the boronized case, in which the lifetime of the boron layers could be estimated. Pedestal stability investigations revealed that the quasi-continuous exhaust (QCE) regime is obtained when ballooning modes are active in the vicinity of the separatrix and the global peeling-ballooning stability is high enough. Thus, at high enough shaping and high gas flux both can be achieved and QCE is a consequence. The closely related enhanced D-alpha (EDA) mode is not clearly distinguishable from QCE, e.g. the quasi-coherent mode characteristic for EDA also shows up in QCE. In QCE the impurity transport is behaving benign as could be measured for Ne with a novel analysis method making use of a comprehensive set of CXRS measurements. For high radiative fractions the regime of the X-point radiator (XPR) is accessible at AUG and the understanding of its access conditions and behaviour is further developed. Due to the localized radiative cooling at the X-point the XPR can be well diagnosed and thus controlled. For negative triangularity shapes, further experiments at increased shaping resulted in strongly heated L-mode plasmas avoiding ELMs. Two integrated modelling approaches towards ITER suggested that core W-accumulation will be no issue for ITER and that the fusion yield in ITER may be Q = 12 (i.e. ITPA20-IL scaling is too pessimistic). Further, investigations of the ITER ramp-down in AUG provide insights into maintaining position control. Various aspects of shattered pellet injection were investigated in AUG and one of the results show that with increasing Ne fraction the radiation during the current quench increases and the current decay becomes faster.

ASDEX Upgrade↗
DOE OSTI2025

Mapping the gas density with the kinematic Sunyaev-Zel’dovich and patchy screening effects: A self-consistent comparison

The secondary anisotropies of the cosmic microwave background (CMB) provide a wealth of astrophysical and cosmological information. Pairing measurements of the CMB temperature map obtained by DR5 of the Atacama Cosmology Telescope (ACT) with the imaging survey conducted by the Dark Energy Spectroscopic Instrument for the purposes of target selection, DECaLS DR9, we investigate two effects that are sensitive to the gas density 𝜏: kinematic Sunyaev-Zel’dovich (kSZ) and patchy screening or anisotropic screening (resulting from the Thomson scattering of CMB photons away from the line-of-sight by free electrons). In particular, we measure the stacked profiles of the gas density around luminous red galaxies (LRGs) at a mean redshift of 𝑧 ≈ 0.7. We detect the kSZ signal at 7.2⁢𝜎, and we find a signal at ∼ 4.1⁢𝜎 for the patchy screening estimator, which is in excess relative to the kSZ signal. We attribute this excess to contamination from CMB lensing. Here, we demonstrate the effect of lensing using 𝑁-body simulations, and we show that the screening signal is dominated by it. Accounting for lensing, our measurement places a 95% upper bound on the optical depth of the Extended DESI LRG sample of 𝜏 < 2.5 10 −4 for a mean value of the sample of 𝜏 ≈ 1.6 10 −4 . Furthermore, via hydro simulations, we show that the underlying optical depth signal measured by both effects (after removing the CMB lensing contribution) is in perfect agreement when adopting either a compensated aperture photometry (CAP) filter or a high-pass filter. Consistent with previous measurements, we see evidence for excess baryonic feedback around DESI LRGs in the patchy screening measurement. In the future, when both effects can be measured with high signal-to-noise, one can measure the amplitude ratio between them, which is proportional to the root-mean-square velocity of the host halo sample, and even place constraints on velocity-sensitive models such as modified gravity and phantom dark energy.

Astrophysical & cosmological simulations↗
DOE OSTI2025

SPECTER: an instrument concept for CMB spectral distortion measurements with enhanced sensitivity

Deviations of the cosmic microwave background (CMB) energy spectrum from a perfect blackbody uniquely probe a wide range of physics, ranging from fundamental physics in the primordial Universe (μ-distortion) to late-time baryonic feedback processes (y-distortion). While the y-distortion can be detected with a moderate increase in sensitivity over that of COBE/FIRAS, the ΛCDM-predicted μ-distortion is roughly two orders of magnitude smaller and requires substantial improvements, with foregrounds presenting a serious obstacle. Within the standard model, the dominant contribution to μ arises from energy injected via Silk damping, yielding sensitivity to the primordial power spectrum at wavenumbers k ≈ 1-10 4 Mpc -1 . Here, we present a new instrument concept, SPECTER, with the goal of robustly detecting μ. The instrument technology is similar to that of LiteBIRD, but with an absolute temperature calibration system. Using a Fisher approach, we optimize the instrument's configuration to target μ while marginalizing over foreground contaminants. Unlike Fourier-transform-spectrometer-based designs, the specific bands and their individual sensitivities can be independently set in this instrument, allowing significant flexibility. We forecast SPECTER to observe the ΛCDM-predicted μ-distortion at ≈ 5σ (10σ) assuming an observation time of 1 (4) year(s) (corresponding to mission duration of 2 (8) years), after foreground marginalization. Our optimized configuration includes 16 bands spanning 1–2000 GHz with ∼degree-scale angular resolution at ∼ 150 GHz and 1100 total detectors. SPECTER will additionally measure the y-distortion at sub-percent precision and its relativistic correction at percent-level precision, yielding tight constraints on the total thermal energy and mean temperature of ionized gas.

CMBR experiments↗
DOE OSTI2025

CRN Modeling of Ammonia RQL Combustion using a Partially-Stirred Reactor Approach

Ammonia is a promising alternative to hydrogen with high energy density and favorable storage and transport characteristics. However low flammability and a propensity for high nitrogen oxide (NOx) emissions make direct utilization challenging. Recently, two-stage rich-quench-lean (RQL) combustion strategies have shown promise in achieving low NOx emissions with ammonia. In this approach, the rich stage serves to oxidize a portion of the fuel, while thermally decomposing as much of the remaining ammonia as possible, generating hydrogen. In the second (lean) stage, air is rapidly introduced, burning out the hydrogen and residual ammonia. Two-stage RQL combustion of ammonia has been investigated in the open literature both experimentally and numerically. In general, idealized chemical reactor network (CRN) models predict NOx concentrations below that of 2D/3D computational fluid dynamics models and experiments. The primary drivers of these discrepancies may be largely attributed to finite rate mixing non-adiabatic operation. The typical CRN model is comprised of a perfectly-stirred-reactor (PSR), followed by a plug-flow-reactor (PFR), meant to represent the flame, and post-flame zones, respectively. In the two-stage RQL approach two PSR-PFR networks are arranged sequentially, corresponding to the rich and lean stages, with secondary air injection in between. In the authors’ past work, this arrangement has demonstrated the significant sensitivity of exit NOx to the rich stage equivalence ratio, while the amount of secondary air injection was shown to be less critical. In this paper, the CRN model is extended to (1) include the impacts of heat loss and (2) utilize a partially-stirred-reactor (PaSR) approach to study the impacts of mixing on emissions performance. Varying amounts of heat loss are applied to the rich relaxation zone to understand emissions performance and changes to optimization of equivalence ratio and residence time. Premixed and non-premixed configurations are considered in the rich stage PaSR, with varying degrees of mixing intensity to study the interaction between mixing, transport, and kinetic timescales. Critically, the impact of mixing between hot products and secondary air injection is studied to understand practical injector needs. Results show unburnt ammonia leaving the rich stage as a primary contributor to NOx emissions – driven both by increased heat loss and reduced mixing rates. Furthermore, heat losses have shown to create conditions which are conducive to increased N2O formation in the lean stage. The results of this study will be considered in the context of developing optimized two-stage RQL combustors for ammonia..

advanced gas turbines↗
DOE OSTI2025

Chemical Reactor Network Modeling of Ammonia Rich-Quench-Lean Combustion Using a Partially Stirred Reactor Approach

Ammonia is a promising alternative to hydrogen with high energy density and favorable storage and transport characteristics. However, low flammability and a propensity for high nitrogen oxide (NO x ) emissions make direct utilization challenging. Recently, two-stage rich-quench-lean (RQL) combustion strategies have shown promise in achieving low NO x emissions with ammonia. In this approach, the rich stage serves to oxidize a portion of the fuel while thermally decomposing as much of the remaining ammonia as possible, generating hydrogen. In the second (lean) stage, air is rapidly introduced, burning out the hydrogen and residual ammonia. Two-stage RQL combustion of ammonia has been investigated in the open literature both experimentally and numerically. In general, idealized chemical reactor network (CRN) models predict NO x concentrations below those of 2D/3D computational fluid dynamics models and experiments. The primary drivers of these discrepancies may be largely attributed to finite rate mixing nonadiabatic operation. The typical CRN model is comprised of a perfectly-stirred-reactor (PSR), followed by a plug-flow-reactor (PFR), meant to represent the flame, and postflame zones, respectively. In the two-stage RQL approach two PSR-PFR networks are arranged sequentially, corresponding to the rich and lean stages, with secondary air injection in between. In the authors' past work, this arrangement has demonstrated the significant sensitivity of exit NO x to the rich stage equivalence ratio, while the amount of secondary air injection was shown to be less critical. In this paper, the CRN model is extended to (1) include the impacts of heat loss and (2) utilize a partially-stirred-reactor (PaSR) approach to study the impacts of mixing on emissions performance. Varying amounts of heat loss are applied to the rich relaxation zone to understand emissions performance and changes to optimization of equivalence ratio and residence time. Premixed and nonpremixed configurations are considered in the rich stage PaSR, with varying degrees of mixing intensity to study the interaction between mixing, transport, and kinetic timescales. Critically, the impact of mixing between hot products and secondary air injection is studied to understand practical injector needs. Results show unburnt ammonia leaving the rich stage as a primary contributor to NO x emissions – driven both by increased heat loss and reduced mixing rates. Furthermore, heat losses have been shown to create conditions that are conducive to increased N 2 O formation in the lean stage. In conclusion, the results of this study will be considered in the context of developing optimized two-stage RQL combustors for ammonia.

Combustion↗