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Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional
Accounting for parametric uncertainty in models is essential for quantifying the models’ predictive ability. Recently, approaches have been introduced to estimate parametric uncertainty in kinetic models while accounting for correlations among energy parameters. However, correlations have been estimated indirectly and correlations in entropies have not been accounted for. For surface-catalyzed microkinetic models of >C2 (more than two carbon-containing) molecules, which consist of thousands of reaction steps and intermediate surface species, first-principles density functional theory (DFT) is costly, and thus, estimation of thermochemistry and reaction barriers requires surrogate methods of DFT, such as group additivity and Brønsted–Evans–Polanyi relationships, respectively. For such parametrization, model uncertainty is unclear. This work develops a framework to overcome these gaps using group additivity and a single DFT functional. We estimate correlations in parameters of kinetic models and quantify uncertainty for thermochemistry, reaction barriers, reaction paths, and ultimately reaction rates, accounting also for the contribution of entropic uncertainty. Furthermore, the approach is illustrated on propane combustion and ethane oxidative dehydrogenation reactions.
High Enthalpy Differential Equation-Based Estimates for Spherical/Cylindrical Forebody Shock Stand-off Distance .
Abstract not provided.
Surface Reactivity of Carbon in High-Enthalpy, Atmospheric-Pressure Nitrogen and Air Plasmas
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Evaluation of a self-aspirating local total enthalpy probe in a low-density arc-heated hypersonic wind tunnel
A shock-swallowing, self-aspirating, local total enthalpy probe has been evaluated in a low density nonequilibrium, hypervelocity airstream. The probe, which incorporated an air gap to separate the internal and external cooling passages, was tested in an electric archeated wind tunnel at an average Mach number of 11.7 and an average Reynolds number per meter of 57,000. The free stream enthalpy probe data are compared with bulk calorimeter measurements of total enthalpy at the beginning of the gas expansion and with local total enthalpy inferred from a theoretical nonequilibrium gas expansion model by using free stream velocity measurements obtained from a mass flow probe. The three techniques are in relative agreement at the lower enthalpies. However, at the higher enthalpies, the enthalpy probe data lie considerably below the other data. This low data may be caused by the chemical and vibrational energy frozen in the flow not being sensed by the probe. Other problems associated with the shock-swallowing total enthalpy probe are discussed, and recommendations for improving the probe performance are presented.
Increase of stagnation pressure and enthalpy in shock tunnels
High stagnation pressures and enthalpies are required for the testing of aerospace vehicles such as aerospace planes, aeroassist vehicles, and reentry vehicles. Among the most useful ground test facilities for performing such tests are shock tunnels. With a given driver gas condition, the enthalpy and pressure in the driven tube nozzle reservoir condition can be varied by changing the driven tube geometry and initial gas fill pressure. Reducing the driven tube diameter yields only very modest increases in reservoir pressure and enthalpy. Reducing the driven tube initial gas fill pressure can increase the reservoir enthalpy significantly, but at the cost of reduced reservoir pressure and useful test time. A new technique, the insertion of a converging section in the driven tube is found to produce substantial increases in both reservoir pressure and enthalpy. Using a one-dimensional inviscid full kinetics code, a number of different locations and shapes for the converging driven tube section were studied and the best cases found. For these best cases, for driven tube diameter reductions of factors of 2 and 3, the reservoir pressure can be increased by factors of 2.1 and 3.2, respectively and the enthalpy can be increased by factors of 1.5 and 2.1, respectively.
Thermochemically-Closed Sonic-Flow Inversion for Enthalpy and Temperature in Multispecies Arc-Jet Flows
A thermochemically-closed sonic-flow inversion framework (TSIF) is developed to infer bulk enthalpy and total temperature upstream of a choked nozzle in arc-jet flows. The formulation recasts a pressure-rise total enthalpy quantification technique as an inverse problem in characteristic-velocity c * space using measured mass flow rate, upstream total pressure, gas composition, and nozzle throat geometry as inputs. Unlike calorimetric energy-balance approaches or optical diagnostics, the method relies primarily on routinely measured facility quantities combined with explicit thermochemical closure. Thermochemical states are obtained using NASA’s open-source Chemical Equilibrium with Applications (CEA) code, enabling construction of a chemistry-consistent relation between characteristic velocity, total enthalpy, and total temperature under equilibrium or frozen assumptions. A discharge coefficient is self-calibrated using cold-flow (arc-off) operation data and applied to hot-flow (arc-on) measurements, enabling upstream losses to be accounted for without empirical correlations. The framework is applied to air, N 2 , and CO 2 –N 2 arc-jet flows and demonstrates expected trends for the inferred thermochemical states as function of arc power, specific energy input, mass-flow, heater configuration, and test gas. In the air limit, under equilibrium assumptions, the method recovers the classical high-enthalpy asymptotic correlation of Winovich with a mean residual of 4.4%, demonstrating compatibility with established sonic-flow scaling, while extending applicability to arbitrary multi-species mixtures and non-equilibrium chemistry. The framework provides a mixture-flexible methodology for determining bulk thermochemical states in modern arc-jet environments using routine facility pressure, mass-flow, gas-composition, and nozzle-geometry information together with a cold-flow calibration.
Thermochemically-Closed Sonic-Flow Inversion for Enthalpy and Temperature in Multispecies Arc-Jet Flows
A thermochemically-closed sonic-flow inversion framework (TSIF) is developed to infer bulk enthalpy and total temperature upstream of a choked nozzle in arc-jet flows. The formulation recasts a pressure-rise total enthalpy quantification technique as an inverse problem in characteristic-velocity c * space using measured mass flow rate, upstream total pressure, gas composition, and nozzle throat geometry as inputs. Unlike calorimetric energy-balance approaches or optical diagnostics, the method relies primarily on routinely measured facility quantities combined with explicit thermochemical closure. Thermochemical states are obtained using NASA’s open-source Chemical Equilibrium with Applications (CEA) code, enabling construction of a chemistry-consistent relation between characteristic velocity, total enthalpy, and total temperature under equilibrium or frozen assumptions. A discharge coefficient is self-calibrated using cold-flow (arc-off) operation data and applied to hot-flow (arc-on) measurements, enabling upstream losses to be accounted for without empirical correlations. The framework is applied to air, N 2 , and CO 2 –N 2 arc-jet flows and demonstrates expected trends for the inferred thermochemical states as function of arc power, specific energy input, mass-flow, heater configuration, and test gas. In the air limit, under equilibrium assumptions, the method recovers the classical high-enthalpy asymptotic correlation of Winovich with a mean residual of 4.4%, demonstrating compatibility with established sonic-flow scaling, while extending applicability to arbitrary multi-species mixtures and non-equilibrium chemistry. The framework provides a mixture-flexible methodology for determining bulk thermochemical states in modern arc-jet environments using routine facility pressure, mass-flow, gas-composition, and nozzle-geometry information together with a cold-flow calibration.
Theoretical and experimental quantification of Suzuki segregation enthalpy and strengthening mechanisms in a binary alloy
Solute segregation to planar defects in metallic alloys has been shown to drastically alter mechanical properties. While various works using first-principles and thermodynamic calculations have studied the fundamental driving forces for solute segregation via the Suzuki criterion, planar defect energy, or a comparison of energies of the HCP-like phase and FCC matrix, a quantitative experimental and computational comparison of equilibrium composition and segregation enthalpies has not yet been reported. In this work, we predict the equilibrium composition and segregation enthalpy to intrinsic stacking faults in a Ni-60Co (at.%) alloy and compare the results to two independent experimental methods. We observed that Co segregates to the innermost two planes of the intrinsic stacking fault, and we found that the experimental segregation enrichment, measured from transmission electron microscopy energy dispersive X-ray spectroscopy, of the faults is 6.8 at.% Co, which is 2.2 at.% less than the predicted value at the same temperature. We also find that the segregation enthalpy measured from the composition profile is −21.1 ± 6.4 meV/atom and separately from differential scanning calorimetry segregation enthalpy is −33.2 meV/atom, whereas the predicted enthalpy is −31 ± 1 meV/atom. Based on these results, we determine that segregation occurs very rapidly, within 8 min at temperatures as low as 36% of the homologous solidus temperature. Furthermore, this analysis provides an overview of the possible dislocation mechanisms responsible for strengthening effects due to solute segregation, and concludes that changes in room temperature hardness from local phase transformation is likely tied to post-segregation room temperature equilibrium partial separation distance.
Upward band gap bowing and negative mixing enthalpy in multi-component cubic halide perovskite alloys
Physical properties intermediate between constituents of alloys can be achieved as downward convex positive bowing, upward concave negative bowing, or zero bowing. Such bowing effects are essential for band gap engineering in semiconductor alloys. Upward band gap bowing effects are rather rare, hindering the exploration on half of the available physical property space of alloys. Part of this being a rare event is related to the need to stabilize an alloy with low mixing enthalpy, so it does not phase separate. Here, in this paper, we find via density functional theory that one can satisfy the simultaneous conditions of negative mixing enthalpy and upward band gap bowing in four-component ABX 3 halide perovskite alloys in the cubic perovskite structure. Such perovskite alloys have the B-site occupied by a mixture of group IVB and IIB elements that have the IVB-𝑠 and IIB-s states in the valence bands and conduction bands, respectively, leaving the delocalized 𝑠 states to strongly repel each other. This 𝑠−𝑠 repulsion leads to the upward band gap bowing and negative mixing enthalpies simultaneously. Remarkably, we identify a perovskite alloy that has a band gap much larger than all its components. Analogous trends of upward band gap bowing and negative mixing enthalpy also appear in the corresponding three-component and two-component ABX 3 halide perovskite alloys. These observations of upward band gap bowing and negative mixing enthalpy will significantly accelerate the design of stable upward band gap bowing alloys in a broad range of material families.
Enthalpy damping for the steady Euler equations
For inviscid steady flow problems where the enthalpy is constant at steady state, it was previously proposed to use the difference between the local enthalpy and the steady state enthalpy as a driving term to accelerate convergence of iterative schemes. This idea is analyzed, both on the level of the partial differential equation and on the level of a particular finite difference scheme. It is shown that for the two-dimensional unsteady Euler equations, a hyperbolic system with eigenvalues on the imaginary axis, there is no enthalpy damping strategy which moves all the eigenvalues into the open left half plane. For the numerical scheme, however, the analysis shows and examples verify that enthalpy damping is potentially effective in accelerating convergence to steady state.
Enthalpy damping for the steady Euler equations
For inviscid steady flow problems where the enthalpy is constant at steady state, it was previously proposed to use the difference between the local enthalpy and the steady state enthalpy as a driving term to accelerate convergence of iterative schemes. This idea is analyzed, both on the level of the partial differential equation and on the level of a particular finite difference scheme. It is shown that for the two-dimensional unsteady Euler equations, a hyperbolic system with eigenvalues on the imaginary axis, there is no enthalpy damping strategy which moves all the eigenvalues into the open left half plane. For the numerical scheme, however, the analysis shows and examples verify that enthalpy damping is potentially effective in accelerating convergence to steady state.
Bulk Enthalpy Calculations in the Arc Jet Facility at NASA ARC
The Arc Jet Facilities at NASA Ames Research Center generate test streams with enthalpies ranging from 5 MJ/kg to 25 MJ/kg. The present work describes a rigorous method, based on equilibrium thermodynamics, for calculating the bulk enthalpy of the flow produced in two of these facilities. The motivation for this work is to determine a dimensionally-correct formula for calculating the bulk enthalpy that is at least as accurate as the conventional formulas that are currently used. Unlike previous methods, the new method accounts for the amount of argon that is present in the flow. Comparisons are made with bulk enthalpies computed from an energy balance method. An analysis of primary facility operating parameters and their associated uncertainties is presented in order to further validate the enthalpy calculations reported herein.
Impact of Flight Enthalpy, Fuel Simulant, and Chemical Reactions on the Mixing Characteristics of Several Injectors at Hypervelocity Flow Conditions
The high total temperatures or total enthalpies required to duplicate the high-speed flight conditions in ground experiments often place stringent requirements on the material selection and cooling needs for the test articles and intrusive flow diagnostic equipment. Furthermore, for internal flows, these conditions often complicate the use of nonintrusive diagnostics that need optical access to the test section and interior portions of the flowpath. Because of the technical challenges and increased costs associated with experimentation at high values of total enthalpy, an attempt is often made to reduce it. This is the case for the Enhanced Injection and Mixing Project (EIMP) currently underway in the Arc-Heated Scramjet Test Facility at the NASA Langley Research Center. The EIMP aims to investigate supersonic combustion ramjet (scramjet) fuel injection and mixing physics, improve the understanding of underlying physical processes, and develop enhancement strategies and functional relationships between mixing performance and losses relevant to flight Mach numbers greater than 8. The experiments will consider a "direct-connect" approach and utilize a Mach 6 nozzle to simulate the combustor entrance flow of a scramjet engine. However, while the value of the Mach number is matched to that expected at the combustor entrance in flight, the maximum value of the total enthalpy for these experiments is limited by the thermal-structural limits of the uncooled experimental hardware. Furthermore, the fuel simulant is helium, not hydrogen. The use of "cold" flows and non-reacting mixtures of fuel simulants for mixing experiments is not new and has been extensively utilized as a screening technique for scramjet fuel injectors. In this study, Reynolds-averaged simulations are utilized (RAS) to systematically verify the implicit assumptions used by the EIMP. This is accomplished by first performing RAS of mixing for two injector configurations at planned nominal experimental conditions. The mixing parameters of interest, such as mixing efficiency and total pressure recovery, are then computed and compared to the values obtained from RAS under the true enthalpy conditions and using helium and hydrogen. Finally, the impact of combustion on mixing, often deemed small enough to neglect at hypervelocity conditions, is assessed by comparing the results obtained from the hydrogen-fueled reacting and non-reacting RAS. For reacting flows, in addition to mixing efficiency and total pressure recovery, the combustion efficiency and thrust potential are also considered. In all of the simulations, the incoming air Mach number and the fuel-to-air ratio are the same, while the total pressure, total enthalpy, and the fuel simulant vary depending on the case considered. It is found that under some conditions the "cold" flow experiments are a good approximation of the flight.
Expanding the Measurement Capabilities of the mARC II Arc-Jet to Map the Operating Envelope for High-Enthalpy Air Flows
The mARC II is a 30 kW arc-jet facility at NASA Ames Research Center developed to produce high-enthalpy flows for low-cost technology development purposes. In this work, we introduce new measurement capabilities following the latest facility upgrades and begin characterizing the operating envelope for the two-disk arc-heater configuration with air as the working gas. The lower bound of the envelope corresponds to the lowest set current and the farthest sensor distance from the nozzle (𝐼set = 40 A, 𝑧 = 69 mm), while the upper bound corresponds to the highest current and closest sensor distance (𝐼set = 200 A, 𝑧 = 2 mm). Stagnation point heat flux was measured using a water-cooled Gardon gauge (⌀4.76 mm, 3/16" hemispherical), with values ranging from 15 ≤ q̇₀ ≤ 900 W/cm2. Stagnation pressure was measured using a water-cooled Pitot probe (⌀4.76 mm, 3/16" hemispherical), with values ranging from 18 ≤ p₀ ≤ 1100 Pa. The upgraded vacuum system is demonstrated to significantly extend the lower end of the operating envelope of the mARC II. Additionally, measurements of bulk enthalpy (3 ≤ h ≤ 13 MJ/kg) and stagnation enthalpy (4 ≤ h₀ ≤ 34 MJ/kg) demonstrate the mARC II facility's high-enthalpy capabilities. Completion of the operating envelope characterization is ongoing in tandem with the development of complementary diagnostic capabilities and numerical simulations.
Expanding the Measurement Capabilities of the mARC II Arc-Jet to Map the Operating Envelope for High-Enthalpy Air Flows
The mARC II is a 30 kW arc-jet facility at NASA Ames Research Center developed to produce high-enthalpy flows for low-cost technology development purposes. In this work, we introduce new measurement capabilities following the latest facility upgrades and begin characterizing the operating envelope for the two-disk arc-heater configuration with air as the working gas. The lower bound of the envelope corresponds to the lowest set current and the farthest sensor distance from the nozzle (𝐼set = 40 A, 𝑧 = 69 mm), while the upper bound corresponds to the highest current and closest sensor distance (𝐼set = 200 A, 𝑧 = 2 mm). Stagnation point heat flux was measured using a water-cooled Gardon gauge (⌀4.76 mm, 3/16" hemispherical), with values ranging from 15 ≤ q̇₀ ≤ 900 W/cm 2 . Stagnation pressure was measured using a water-cooled Pitot probe (⌀4.76 mm, 3/16" hemispherical), with values ranging from 18 ≤ p₀ ≤ 1100 Pa. The upgraded vacuum system is demonstrated to significantly extend the lower end of the operating envelope of the mARC II. Additionally, measurements of bulk enthalpy (3 ≤ h ≤ 13 MJ/kg) and stagnation enthalpy (4 ≤ h₀ ≤ 34 MJ/kg) demonstrate the mARC II facility's high-enthalpy capabilities. Completion of the operating envelope characterization is ongoing in tandem with the development of complementary diagnostic capabilities and numerical simulations.
Simulating neutron stars with a flexible enthalpy-based equation of state parametrization in sp ECTRE
Numerical simulations of neutron star mergers represent an essential step toward interpreting the full complexity of multimessenger observations and constraining the properties of supranuclear matter. Currently, simulations are limited by an array of factors, including computational performance and input physics uncertainties, such as the neutron star equation of state. In this work, we expand the range of nuclear phenomenology efficiently available to simulations by introducing a new analytic parametrization of cold, beta-equilibrated matter that is based on the relativistic enthalpy. Here we show that the new enthalpy parametrization can capture a range of nuclear behavior, including strong phase transitions. We implement the enthalpy parametrization in the spectre code, simulate isolated neutron stars, and compare performance to the commonly used spectral and polytropic parametrizations. We find comparable computational performance for nuclear models that are well represented by either parametrization, such as simple hadronic equations of state. We show that the enthalpy parametrization further allows us to simulate more complicated hadronic models or models with phase transitions that are inaccessible to current parametrizations.
Mass, enthalpy, and chemical‐derived emission flows in mineral processing
Abstract The production of materials from mineral resources is a significant contributor to anthropogenic CO 2 emissions. This contribution is driven primarily by chemical CO 2 emissions from the conversion of mineral resources and emissions tied to energy demands for material processing. In this work, we synthesize the thermodynamically required enthalpy and chemically derived emissions of mineral processing and consumption in the United States. We quantify mass, enthalpy, and emissions flows for minerals described by the US Geological Survey, with 882 mass flows and 155 chemical reactions analyzed. In total, 503 PJ of enthalpy is thermodynamically required for 398 Mt of chemically converted material consumption in the United States, resulting in 129 Mt of chemically derived CO 2 emissions. Additionally, 249 PJ of fuel resources such as coke are stoichiometrically required for the chemical conversion of minerals. These enthalpy requirements and CO 2 emissions are primarily from high‐mass consumption materials such as cement, carbon steel, fertilizer, and aluminum. Cumulatively, the dataset synthesized in this work provides a complete view of the chemical requirements of mineral processing and can aid in guiding decarbonization or sustainable growth in critical minerals sectors, including construction materials and materials for energy storage or generation.